N-(3-chloro-1-benzothiophen-2-yl)-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]thiophene-3-sulfonamide

C20H12ClF4NO2S3 — CID 66906665

IUPACN-(3-chloro-1-benzothiophen-2-yl)-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]thiophene-3-sulfonamide
SMILESO=S(=O)(c1ccsc1)N(Cc1ccc(F)c(C(F)(F)F)c1)c1sc2ccccc2c1Cl
InChIInChI=1S/C20H12ClF4NO2S3/c21-18-14-3-1-2-4-17(14)30-19(18)26(31(27,28)13-7-8-29-11-13)10-12-5-6-16(22)15(9-12)20(23,24)25/h1-9,11H,10H2
InChIKeyZWUOVMMATYSSAC-UHFFFAOYSA-N
MW505.97 g/mol
LogP7.17
Rot. Bonds5

About N-(3-chloro-1-benzothiophen-2-yl)-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]thiophene-3-sulfonamide

N-(3-chloro-1-benzothiophen-2-yl)-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]thiophene-3-sulfonamide (PubChem CID 66906665) has the molecular formula C20H12ClF4NO2S3 and a molecular weight of 505.97 g/mol. Its IUPAC name is N-(3-chloro-1-benzothiophen-2-yl)-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]thiophene-3-sulfonamide.

Molecular Properties

Compound NameN-(3-chloro-1-benzothiophen-2-yl)-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]thiophene-3-sulfonamide
PubChem CID66906665
Molecular FormulaC20H12ClF4NO2S3
Molecular Weight505.97 g/mol
Exact Mass504.97
IUPAC NameN-(3-chloro-1-benzothiophen-2-yl)-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]thiophene-3-sulfonamide
SMILESO=S(=O)(c1ccsc1)N(Cc1ccc(F)c(C(F)(F)F)c1)c1sc2ccccc2c1Cl
InChIInChI=1S/C20H12ClF4NO2S3/c21-18-14-3-1-2-4-17(14)30-19(18)26(31(27,28)13-7-8-29-11-13)10-12-5-6-16(22)15(9-12)20(23,24)25/h1-9,11H,10H2
InChIKeyZWUOVMMATYSSAC-UHFFFAOYSA-N
XLogP7.17
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.97
LogP ≤ 57.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-1-benzothiophen-2-yl)-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]thiophene-3-sulfonamide?
The IUPAC name of N-(3-chloro-1-benzothiophen-2-yl)-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]thiophene-3-sulfonamide (CID 66906665) is N-(3-chloro-1-benzothiophen-2-yl)-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]thiophene-3-sulfonamide.
What is the SMILES notation for N-(3-chloro-1-benzothiophen-2-yl)-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]thiophene-3-sulfonamide?
The canonical SMILES for N-(3-chloro-1-benzothiophen-2-yl)-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]thiophene-3-sulfonamide is O=S(=O)(c1ccsc1)N(Cc1ccc(F)c(C(F)(F)F)c1)c1sc2ccccc2c1Cl.
What is the InChIKey of N-(3-chloro-1-benzothiophen-2-yl)-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]thiophene-3-sulfonamide?
The InChIKey is ZWUOVMMATYSSAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12ClF4NO2S3/c21-18-14-3-1-2-4-17(14)30-19(18)26(31(27,28)13-7-8-29-11-13)10-12-5-6-16(22)15(9-12)20(23,24)25/h1-9,11H,10H2.
What are the key properties of N-(3-chloro-1-benzothiophen-2-yl)-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]thiophene-3-sulfonamide?
N-(3-chloro-1-benzothiophen-2-yl)-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]thiophene-3-sulfonamide has a molecular weight of 505.97 g/mol, XLogP of 7.17, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-1-benzothiophen-2-yl)-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]thiophene-3-sulfonamide is sourced from PubChem (CID 66906665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).