5-chloro-4-hydroxy-3-methyl-N-(2-phenylethyl)thiophene-2-sulfonamide

C13H14ClNO3S2 — CID 91127581

IUPAC5-chloro-4-hydroxy-3-methyl-N-(2-phenylethyl)thiophene-2-sulfonamide
SMILESCc1c(S(=O)(=O)NCCc2ccccc2)sc(Cl)c1O
InChIInChI=1S/C13H14ClNO3S2/c1-9-11(16)12(14)19-13(9)20(17,18)15-8-7-10-5-3-2-4-6-10/h2-6,15-16H,7-8H2,1H3
InChIKeyIGPBRWMQFXAKFW-UHFFFAOYSA-N
MW331.85 g/mol
LogP2.94
Rot. Bonds5

About 5-chloro-4-hydroxy-3-methyl-N-(2-phenylethyl)thiophene-2-sulfonamide

5-chloro-4-hydroxy-3-methyl-N-(2-phenylethyl)thiophene-2-sulfonamide (PubChem CID 91127581) has the molecular formula C13H14ClNO3S2 and a molecular weight of 331.85 g/mol. Its IUPAC name is 5-chloro-4-hydroxy-3-methyl-N-(2-phenylethyl)thiophene-2-sulfonamide.

Molecular Properties

Compound Name5-chloro-4-hydroxy-3-methyl-N-(2-phenylethyl)thiophene-2-sulfonamide
PubChem CID91127581
Molecular FormulaC13H14ClNO3S2
Molecular Weight331.85 g/mol
Exact Mass331.01
IUPAC Name5-chloro-4-hydroxy-3-methyl-N-(2-phenylethyl)thiophene-2-sulfonamide
SMILESCc1c(S(=O)(=O)NCCc2ccccc2)sc(Cl)c1O
InChIInChI=1S/C13H14ClNO3S2/c1-9-11(16)12(14)19-13(9)20(17,18)15-8-7-10-5-3-2-4-6-10/h2-6,15-16H,7-8H2,1H3
InChIKeyIGPBRWMQFXAKFW-UHFFFAOYSA-N
XLogP2.94
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.85
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_hydroxy(28)', 'substructure': 'N/A'}

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Related Compounds

2-chloro-4-methyl-N-(2-phenylethyl)-1,3-thiazole-5-sulfonamide
CID 43456084
3-chloro-4-methyl-N-(2-phenylethyl)benzenesulfonamide
CID 3482248
4-chloro-2,5-dimethyl-N-(2-phenylethyl)benzenesulfonamide
CID 3790089
2,3-dichloro-4-methoxy-N-(2-phenylethyl)benzenesulfonamide
CID 1314394
2-chloro-5-methylsulfonyl-N-(2-phenylethyl)benzenesulfonamide
CID 134043562
3-chloro-N-(3-phenylpropyl)-1-benzothiophene-2-sulfonamide
CID 166334980
4-methoxy-3,5-dimethyl-N-(2-phenylethyl)benzenesulfonamide
CID 112822931
acetonitrile;4-chloro-N-(2-phenylethyl)benzenesulfonamide;hydrate
CID 174293454
4,5-dimethoxy-2-methyl-N-(2-phenylethyl)benzenesulfonamide
CID 110758856
5-(3,4-dimethyl-1,2-oxazol-5-yl)-N-(2-phenylethyl)thiophene-2-sulfonamide
CID 53112086
methyl 2-(2-phenylethylsulfamoyl)acetate
CID 121221492
ethyl 3-[4-[2-(benzenesulfonamido)ethyl]phenyl]propanoate
CID 57249051

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-hydroxy-3-methyl-N-(2-phenylethyl)thiophene-2-sulfonamide?
The IUPAC name of 5-chloro-4-hydroxy-3-methyl-N-(2-phenylethyl)thiophene-2-sulfonamide (CID 91127581) is 5-chloro-4-hydroxy-3-methyl-N-(2-phenylethyl)thiophene-2-sulfonamide.
What is the SMILES notation for 5-chloro-4-hydroxy-3-methyl-N-(2-phenylethyl)thiophene-2-sulfonamide?
The canonical SMILES for 5-chloro-4-hydroxy-3-methyl-N-(2-phenylethyl)thiophene-2-sulfonamide is Cc1c(S(=O)(=O)NCCc2ccccc2)sc(Cl)c1O.
What is the InChIKey of 5-chloro-4-hydroxy-3-methyl-N-(2-phenylethyl)thiophene-2-sulfonamide?
The InChIKey is IGPBRWMQFXAKFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNO3S2/c1-9-11(16)12(14)19-13(9)20(17,18)15-8-7-10-5-3-2-4-6-10/h2-6,15-16H,7-8H2,1H3.
What are the key properties of 5-chloro-4-hydroxy-3-methyl-N-(2-phenylethyl)thiophene-2-sulfonamide?
5-chloro-4-hydroxy-3-methyl-N-(2-phenylethyl)thiophene-2-sulfonamide has a molecular weight of 331.85 g/mol, XLogP of 2.94, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-hydroxy-3-methyl-N-(2-phenylethyl)thiophene-2-sulfonamide is sourced from PubChem (CID 91127581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).