3-methyl-2-[[4-[4-(thiophene-2-carbonylamino)phenyl]phenyl]sulfonylamino]butanoic acid

C22H22N2O5S2 — CID 68714126

IUPAC3-methyl-2-[[4-[4-(thiophene-2-carbonylamino)phenyl]phenyl]sulfonylamino]butanoic acid
SMILESCC(C)C(NS(=O)(=O)c1ccc(-c2ccc(NC(=O)c3cccs3)cc2)cc1)C(=O)O
InChIInChI=1S/C22H22N2O5S2/c1-14(2)20(22(26)27)24-31(28,29)18-11-7-16(8-12-18)15-5-9-17(10-6-15)23-21(25)19-4-3-13-30-19/h3-14,20,24H,1-2H3,(H,23,25)(H,26,27)
InChIKeyGNMCYRIZCKWMJR-UHFFFAOYSA-N
MW458.56 g/mol
LogP4.05
Rot. Bonds8

About 3-methyl-2-[[4-[4-(thiophene-2-carbonylamino)phenyl]phenyl]sulfonylamino]butanoic acid

3-methyl-2-[[4-[4-(thiophene-2-carbonylamino)phenyl]phenyl]sulfonylamino]butanoic acid (PubChem CID 68714126) has the molecular formula C22H22N2O5S2 and a molecular weight of 458.56 g/mol. Its IUPAC name is 3-methyl-2-[[4-[4-(thiophene-2-carbonylamino)phenyl]phenyl]sulfonylamino]butanoic acid.

Molecular Properties

Compound Name3-methyl-2-[[4-[4-(thiophene-2-carbonylamino)phenyl]phenyl]sulfonylamino]butanoic acid
PubChem CID68714126
Molecular FormulaC22H22N2O5S2
Molecular Weight458.56 g/mol
Exact Mass458.10
IUPAC Name3-methyl-2-[[4-[4-(thiophene-2-carbonylamino)phenyl]phenyl]sulfonylamino]butanoic acid
SMILESCC(C)C(NS(=O)(=O)c1ccc(-c2ccc(NC(=O)c3cccs3)cc2)cc1)C(=O)O
InChIInChI=1S/C22H22N2O5S2/c1-14(2)20(22(26)27)24-31(28,29)18-11-7-16(8-12-18)15-5-9-17(10-6-15)23-21(25)19-4-3-13-30-19/h3-14,20,24H,1-2H3,(H,23,25)(H,26,27)
InChIKeyGNMCYRIZCKWMJR-UHFFFAOYSA-N
XLogP4.05
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.56
LogP ≤ 54.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-methyl-2-[[4-[4-(thiophene-2-carbonylamino)phenyl]phenyl]sulfonylamino]butanoic acid with MolForge

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Related Compounds

(2S)-2-[[4-[4-(1-benzothiophene-2-carbonylamino)phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid
CID 11341167
(2R)-3-methyl-2-[[4-(4-phenylphenyl)phenyl]sulfonylamino]butanoic acid
CID 71347191
(2S)-2-[(4-acetamidophenyl)sulfonylamino]-3-methylbutanoic acid
CID 773550
3-methyl-2-[[4-[4-[[3-methyl-4-(thiophen-2-ylsulfonylamino)-1-benzofuran-2-carbonyl]amino]phenyl]phenyl]sulfonylamino]butanoic acid
CID 68716204
[4-(thiophene-2-carbonylamino)phenyl] 4-(propan-2-ylsulfamoyl)benzoate
CID 35607726
(2S)-3-methyl-2-[[4-[4-[(1-methyl-3-phenylthieno[3,2-d]pyrazole-5-carbonyl)amino]phenyl]phenyl]sulfonylamino]butanoic acid
CID 11250273
(2S)-2-[[4-[4-[(4-fluoro-3-methylbenzoyl)amino]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid
CID 59483373
4-(thiophene-2-carbonylamino)benzenesulfonyl chloride
CID 15384313
N-[4-[(4-chlorophenyl)sulfamoyl]phenyl]thiophene-2-carboxamide
CID 94151005
(2S)-3-methyl-2-[[4-[4-[(5-methyl-1-phenylpyrazole-3-carbonyl)amino]phenyl]phenyl]sulfonylamino]butanoic acid
CID 59788408
N-[4-[4-(thiophene-2-carbonylamino)anilino]phenyl]thiophene-2-carboxamide
CID 67687159
(2R)-2-[[4-[(4-methoxybenzoyl)amino]phenyl]sulfonylamino]-3-methylbutanoic acid
CID 10363964

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[[4-[4-(thiophene-2-carbonylamino)phenyl]phenyl]sulfonylamino]butanoic acid?
The IUPAC name of 3-methyl-2-[[4-[4-(thiophene-2-carbonylamino)phenyl]phenyl]sulfonylamino]butanoic acid (CID 68714126) is 3-methyl-2-[[4-[4-(thiophene-2-carbonylamino)phenyl]phenyl]sulfonylamino]butanoic acid.
What is the SMILES notation for 3-methyl-2-[[4-[4-(thiophene-2-carbonylamino)phenyl]phenyl]sulfonylamino]butanoic acid?
The canonical SMILES for 3-methyl-2-[[4-[4-(thiophene-2-carbonylamino)phenyl]phenyl]sulfonylamino]butanoic acid is CC(C)C(NS(=O)(=O)c1ccc(-c2ccc(NC(=O)c3cccs3)cc2)cc1)C(=O)O.
What is the InChIKey of 3-methyl-2-[[4-[4-(thiophene-2-carbonylamino)phenyl]phenyl]sulfonylamino]butanoic acid?
The InChIKey is GNMCYRIZCKWMJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O5S2/c1-14(2)20(22(26)27)24-31(28,29)18-11-7-16(8-12-18)15-5-9-17(10-6-15)23-21(25)19-4-3-13-30-19/h3-14,20,24H,1-2H3,(H,23,25)(H,26,27).
What are the key properties of 3-methyl-2-[[4-[4-(thiophene-2-carbonylamino)phenyl]phenyl]sulfonylamino]butanoic acid?
3-methyl-2-[[4-[4-(thiophene-2-carbonylamino)phenyl]phenyl]sulfonylamino]butanoic acid has a molecular weight of 458.56 g/mol, XLogP of 4.05, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[[4-[4-(thiophene-2-carbonylamino)phenyl]phenyl]sulfonylamino]butanoic acid is sourced from PubChem (CID 68714126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).