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

C21H19Cl2F2NO4S3 — CID 69348160

IUPAC5-chloro-N-[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)-3-methylbutyl]thiophene-2-sulfonamide
SMILESCC(CCNS(=O)(=O)c1ccc(Cl)s1)C(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C21H19Cl2F2NO4S3/c1-13(10-11-26-33(29,30)20-9-8-19(23)31-20)21(17-12-15(24)4-7-18(17)25)32(27,28)16-5-2-14(22)3-6-16/h2-9,12-13,21,26H,10-11H2,1H3
InChIKeyCYFPTPHFHNFBKW-UHFFFAOYSA-N
MW554.49 g/mol
LogP5.85
Rot. Bonds9

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

5-chloro-N-[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)-3-methylbutyl]thiophene-2-sulfonamide (PubChem CID 69348160) has the molecular formula C21H19Cl2F2NO4S3 and a molecular weight of 554.49 g/mol. Its IUPAC name is 5-chloro-N-[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)-3-methylbutyl]thiophene-2-sulfonamide.

Molecular Properties

Compound Name5-chloro-N-[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)-3-methylbutyl]thiophene-2-sulfonamide
PubChem CID69348160
Molecular FormulaC21H19Cl2F2NO4S3
Molecular Weight554.49 g/mol
Exact Mass552.98
IUPAC Name5-chloro-N-[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)-3-methylbutyl]thiophene-2-sulfonamide
SMILESCC(CCNS(=O)(=O)c1ccc(Cl)s1)C(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C21H19Cl2F2NO4S3/c1-13(10-11-26-33(29,30)20-9-8-19(23)31-20)21(17-12-15(24)4-7-18(17)25)32(27,28)16-5-2-14(22)3-6-16/h2-9,12-13,21,26H,10-11H2,1H3
InChIKeyCYFPTPHFHNFBKW-UHFFFAOYSA-N
XLogP5.85
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.49
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)-3-methylbutyl]thiophene-2-sulfonamide?
The IUPAC name of 5-chloro-N-[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)-3-methylbutyl]thiophene-2-sulfonamide (CID 69348160) is 5-chloro-N-[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)-3-methylbutyl]thiophene-2-sulfonamide.
What is the SMILES notation for 5-chloro-N-[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)-3-methylbutyl]thiophene-2-sulfonamide?
The canonical SMILES for 5-chloro-N-[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)-3-methylbutyl]thiophene-2-sulfonamide is CC(CCNS(=O)(=O)c1ccc(Cl)s1)C(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 5-chloro-N-[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)-3-methylbutyl]thiophene-2-sulfonamide?
The InChIKey is CYFPTPHFHNFBKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2F2NO4S3/c1-13(10-11-26-33(29,30)20-9-8-19(23)31-20)21(17-12-15(24)4-7-18(17)25)32(27,28)16-5-2-14(22)3-6-16/h2-9,12-13,21,26H,10-11H2,1H3.
What are the key properties of 5-chloro-N-[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)-3-methylbutyl]thiophene-2-sulfonamide?
5-chloro-N-[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)-3-methylbutyl]thiophene-2-sulfonamide has a molecular weight of 554.49 g/mol, XLogP of 5.85, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)-3-methylbutyl]thiophene-2-sulfonamide is sourced from PubChem (CID 69348160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).