[email protected]
CAS 13417-01-1 N-(3-(Dimethylamino)propyl)-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonamide molecular structure lightbox
CAS RN: 13417-01-1

N-(3-(Dimethylamino)propyl)-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonamide

Product Availability

Choose a grade to view its available package options.

3 package records2 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20251001 100mg In stock Hebei Inquiry
Batchno.20250907 1g Out of stock 5-7 business days Inquiry
Batchno.20250415 250mg In stock Shanghai Inquiry
  • Product code: LINN905339
GET A QUOTE

13417-01-1 / N-[3-(dimethylamino)propyl]-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonamide

Standard CAS: 13417-01-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
13417-01-1
Multi CAS
No
Molecular Formula
C13H13F17N2O2S
Molecular Weight
584.290000
Exact Mass
584.042628
SMILES
CN(C)CCCNS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
InChI
InChI=1S/C13H13F17N2O2S/c1-32(2)5-3-4-31-35(33,34)13(29,30)11(24,25)9(20,21)7(16,17)6(14,15)8(18,19)10(22,23)12(26,27)28/h31H,3-5H2,1-2H3
InChIKey
MSJXTBMNRCTIDR-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
35
Fraction Csp3
1
Rotatable bonds
12
H-bond acceptors
3
H-bond donors
1
Molar refractivity
80.78
TPSA
49.41

LogP / Solubility

WLOGP
4.82
MLOGP
4.29
XLogP3
5.6
Consensus LogP
4.9
Log S (ESOL)
-5.71
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.83
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.9
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.86

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

Customers Also Viewed

Get In Touch

Contact Us