5-chloro-N-[4-(3-hydroxyprop-1-ynyl)-3-methylphenyl]thiophene-2-sulfonamide

C14H12ClNO3S2 — CID 60814924

IUPAC5-chloro-N-[4-(3-hydroxyprop-1-ynyl)-3-methylphenyl]thiophene-2-sulfonamide
SMILESCc1cc(NS(=O)(=O)c2ccc(Cl)s2)ccc1C#CCO
InChIInChI=1S/C14H12ClNO3S2/c1-10-9-12(5-4-11(10)3-2-8-17)16-21(18,19)14-7-6-13(15)20-14/h4-7,9,16-17H,8H2,1H3
InChIKeyZKVLJZJMJYKMRG-UHFFFAOYSA-N
MW341.84 g/mol
LogP2.85
Rot. Bonds3

About 5-chloro-N-[4-(3-hydroxyprop-1-ynyl)-3-methylphenyl]thiophene-2-sulfonamide

5-chloro-N-[4-(3-hydroxyprop-1-ynyl)-3-methylphenyl]thiophene-2-sulfonamide (PubChem CID 60814924) has the molecular formula C14H12ClNO3S2 and a molecular weight of 341.84 g/mol. Its IUPAC name is 5-chloro-N-[4-(3-hydroxyprop-1-ynyl)-3-methylphenyl]thiophene-2-sulfonamide.

Molecular Properties

Compound Name5-chloro-N-[4-(3-hydroxyprop-1-ynyl)-3-methylphenyl]thiophene-2-sulfonamide
PubChem CID60814924
Molecular FormulaC14H12ClNO3S2
Molecular Weight341.84 g/mol
Exact Mass340.99
IUPAC Name5-chloro-N-[4-(3-hydroxyprop-1-ynyl)-3-methylphenyl]thiophene-2-sulfonamide
SMILESCc1cc(NS(=O)(=O)c2ccc(Cl)s2)ccc1C#CCO
InChIInChI=1S/C14H12ClNO3S2/c1-10-9-12(5-4-11(10)3-2-8-17)16-21(18,19)14-7-6-13(15)20-14/h4-7,9,16-17H,8H2,1H3
InChIKeyZKVLJZJMJYKMRG-UHFFFAOYSA-N
XLogP2.85
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.84
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(4-bromo-3-methylphenyl)-5-chlorothiophene-2-sulfonamide
CID 22774672
5-chloro-N-[4-methyl-3-(trifluoromethyl)phenyl]thiophene-2-sulfonamide
CID 24580783
N-[4-(3-hydroxyprop-1-ynyl)-3-methylphenyl]-1-methylimidazole-4-sulfonamide
CID 62374468
methyl 3-[[4-(3-hydroxyprop-1-ynyl)-3-methylphenyl]sulfamoyl]propanoate
CID 61458493
N-[4-(3-hydroxyprop-1-ynyl)-3-methylphenyl]propanamide
CID 60803467
N-[4-(3-hydroxyprop-1-ynyl)-3-methylphenyl]-2-propan-2-yloxyethanesulfonamide
CID 79592879
5-chloro-N-[4-[(2,4,6-trimethylphenyl)sulfamoyl]phenyl]thiophene-2-sulfonamide
CID 22202764
4-[(5-chlorothiophen-2-yl)sulfonylamino]benzoate
CID 7040231
N-[3-(3-hydroxyprop-1-ynyl)-4-methylphenyl]-2-methylpropane-2-sulfonamide
CID 63687336
N-[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methylphenyl]propanamide
CID 47062969
5-chloro-N-[4-(trifluoromethylsulfonyl)phenyl]thiophene-2-sulfonamide
CID 166200870
4-chloro-N-[4-(3-hydroxyprop-1-ynyl)-3-methylphenyl]-1H-pyrrole-2-carboxamide
CID 60805059

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[4-(3-hydroxyprop-1-ynyl)-3-methylphenyl]thiophene-2-sulfonamide?
The IUPAC name of 5-chloro-N-[4-(3-hydroxyprop-1-ynyl)-3-methylphenyl]thiophene-2-sulfonamide (CID 60814924) is 5-chloro-N-[4-(3-hydroxyprop-1-ynyl)-3-methylphenyl]thiophene-2-sulfonamide.
What is the SMILES notation for 5-chloro-N-[4-(3-hydroxyprop-1-ynyl)-3-methylphenyl]thiophene-2-sulfonamide?
The canonical SMILES for 5-chloro-N-[4-(3-hydroxyprop-1-ynyl)-3-methylphenyl]thiophene-2-sulfonamide is Cc1cc(NS(=O)(=O)c2ccc(Cl)s2)ccc1C#CCO.
What is the InChIKey of 5-chloro-N-[4-(3-hydroxyprop-1-ynyl)-3-methylphenyl]thiophene-2-sulfonamide?
The InChIKey is ZKVLJZJMJYKMRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClNO3S2/c1-10-9-12(5-4-11(10)3-2-8-17)16-21(18,19)14-7-6-13(15)20-14/h4-7,9,16-17H,8H2,1H3.
What are the key properties of 5-chloro-N-[4-(3-hydroxyprop-1-ynyl)-3-methylphenyl]thiophene-2-sulfonamide?
5-chloro-N-[4-(3-hydroxyprop-1-ynyl)-3-methylphenyl]thiophene-2-sulfonamide has a molecular weight of 341.84 g/mol, XLogP of 2.85, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[4-(3-hydroxyprop-1-ynyl)-3-methylphenyl]thiophene-2-sulfonamide is sourced from PubChem (CID 60814924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).