(4-benzamidophenyl) thiophene-2-sulfonate

C17H13NO4S2 — CID 32937824

IUPAC(4-benzamidophenyl) thiophene-2-sulfonate
SMILESO=C(Nc1ccc(OS(=O)(=O)c2cccs2)cc1)c1ccccc1
InChIInChI=1S/C17H13NO4S2/c19-17(13-5-2-1-3-6-13)18-14-8-10-15(11-9-14)22-24(20,21)16-7-4-12-23-16/h1-12H,(H,18,19)
InChIKeyKQXUFLSTZCPLKK-UHFFFAOYSA-N
MW359.43 g/mol
LogP3.77
Rot. Bonds5

About (4-benzamidophenyl) thiophene-2-sulfonate

(4-benzamidophenyl) thiophene-2-sulfonate (PubChem CID 32937824) has the molecular formula C17H13NO4S2 and a molecular weight of 359.43 g/mol. Its IUPAC name is (4-benzamidophenyl) thiophene-2-sulfonate.

Molecular Properties

Compound Name(4-benzamidophenyl) thiophene-2-sulfonate
PubChem CID32937824
Molecular FormulaC17H13NO4S2
Molecular Weight359.43 g/mol
Exact Mass359.03
IUPAC Name(4-benzamidophenyl) thiophene-2-sulfonate
SMILESO=C(Nc1ccc(OS(=O)(=O)c2cccs2)cc1)c1ccccc1
InChIInChI=1S/C17H13NO4S2/c19-17(13-5-2-1-3-6-13)18-14-8-10-15(11-9-14)22-24(20,21)16-7-4-12-23-16/h1-12H,(H,18,19)
InChIKeyKQXUFLSTZCPLKK-UHFFFAOYSA-N
XLogP3.77
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

methyl 4-benzamidobenzenesulfonate
CID 141379747
(4-phenylmethoxyphenyl) thiophene-2-sulfonate
CID 26948159
4-(3-thiophen-2-ylsulfonylpropanoylamino)-N-[4-(trifluoromethoxy)phenyl]benzamide
CID 46246301
(4-benzamidophenyl) benzoate
CID 569583
N-[4-[[(4-methoxybenzoyl)amino]carbamoyl]phenyl]benzamide
CID 1246678
(4-benzamidophenyl) acetate
CID 34734144
N-(4-ethoxyphenyl)-N'-thiophen-2-ylsulfonylbenzenecarboximidamide
CID 6109154
(4-benzamidophenyl)carbamic acid
CID 18543096
[4-[[4-methyl-3-[4-pyridin-3-yl-N-(1,3-thiazol-2-yl)anilino]phenyl]carbamoyl]phenyl] thiophene-2-sulfonate
CID 87813326
2-(4-benzamidophenoxy)acetic acid
CID 3830392
[4-[(4-methoxyphenyl)carbamoyl]phenyl] thiophene-2-carboxylate
CID 1092077
(6-benzamidonaphthalen-2-yl) trifluoromethanesulfonate
CID 135008769

Frequently Asked Questions

What is the IUPAC name of (4-benzamidophenyl) thiophene-2-sulfonate?
The IUPAC name of (4-benzamidophenyl) thiophene-2-sulfonate (CID 32937824) is (4-benzamidophenyl) thiophene-2-sulfonate.
What is the SMILES notation for (4-benzamidophenyl) thiophene-2-sulfonate?
The canonical SMILES for (4-benzamidophenyl) thiophene-2-sulfonate is O=C(Nc1ccc(OS(=O)(=O)c2cccs2)cc1)c1ccccc1.
What is the InChIKey of (4-benzamidophenyl) thiophene-2-sulfonate?
The InChIKey is KQXUFLSTZCPLKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NO4S2/c19-17(13-5-2-1-3-6-13)18-14-8-10-15(11-9-14)22-24(20,21)16-7-4-12-23-16/h1-12H,(H,18,19).
What are the key properties of (4-benzamidophenyl) thiophene-2-sulfonate?
(4-benzamidophenyl) thiophene-2-sulfonate has a molecular weight of 359.43 g/mol, XLogP of 3.77, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzamidophenyl) thiophene-2-sulfonate is sourced from PubChem (CID 32937824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).