N-[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)-3-methylbutyl]thiophene-2-sulfonamide

C21H20ClF2NO4S3 — CID 69349388

IUPACN-[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)-3-methylbutyl]thiophene-2-sulfonamide
SMILESCC(CCNS(=O)(=O)c1cccs1)C(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C21H20ClF2NO4S3/c1-14(10-11-25-32(28,29)20-3-2-12-30-20)21(18-13-16(23)6-9-19(18)24)31(26,27)17-7-4-15(22)5-8-17/h2-9,12-14,21,25H,10-11H2,1H3
InChIKeyNDJUZZNVVRSJQQ-UHFFFAOYSA-N
MW520.04 g/mol
LogP5.20
Rot. Bonds9

About N-[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)-3-methylbutyl]thiophene-2-sulfonamide

N-[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)-3-methylbutyl]thiophene-2-sulfonamide (PubChem CID 69349388) has the molecular formula C21H20ClF2NO4S3 and a molecular weight of 520.04 g/mol. Its IUPAC name is N-[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)-3-methylbutyl]thiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)-3-methylbutyl]thiophene-2-sulfonamide
PubChem CID69349388
Molecular FormulaC21H20ClF2NO4S3
Molecular Weight520.04 g/mol
Exact Mass519.02
IUPAC NameN-[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)-3-methylbutyl]thiophene-2-sulfonamide
SMILESCC(CCNS(=O)(=O)c1cccs1)C(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C21H20ClF2NO4S3/c1-14(10-11-25-32(28,29)20-3-2-12-30-20)21(18-13-16(23)6-9-19(18)24)31(26,27)17-7-4-15(22)5-8-17/h2-9,12-14,21,25H,10-11H2,1H3
InChIKeyNDJUZZNVVRSJQQ-UHFFFAOYSA-N
XLogP5.20
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.04
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)-3-methylbutyl]thiophene-2-sulfonamide?
The IUPAC name of N-[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)-3-methylbutyl]thiophene-2-sulfonamide (CID 69349388) is N-[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)-3-methylbutyl]thiophene-2-sulfonamide.
What is the SMILES notation for N-[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)-3-methylbutyl]thiophene-2-sulfonamide?
The canonical SMILES for N-[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)-3-methylbutyl]thiophene-2-sulfonamide is CC(CCNS(=O)(=O)c1cccs1)C(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of N-[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)-3-methylbutyl]thiophene-2-sulfonamide?
The InChIKey is NDJUZZNVVRSJQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClF2NO4S3/c1-14(10-11-25-32(28,29)20-3-2-12-30-20)21(18-13-16(23)6-9-19(18)24)31(26,27)17-7-4-15(22)5-8-17/h2-9,12-14,21,25H,10-11H2,1H3.
What are the key properties of N-[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)-3-methylbutyl]thiophene-2-sulfonamide?
N-[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)-3-methylbutyl]thiophene-2-sulfonamide has a molecular weight of 520.04 g/mol, XLogP of 5.20, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)-3-methylbutyl]thiophene-2-sulfonamide is sourced from PubChem (CID 69349388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).