2-chloro-4-(3-hydroxyprop-1-ynyl)-N-pyridin-3-ylbenzenesulfonamide

C14H11ClN2O3S — CID 60823188

IUPAC2-chloro-4-(3-hydroxyprop-1-ynyl)-N-pyridin-3-ylbenzenesulfonamide
SMILESO=S(=O)(Nc1cccnc1)c1ccc(C#CCO)cc1Cl
InChIInChI=1S/C14H11ClN2O3S/c15-13-9-11(3-2-8-18)5-6-14(13)21(19,20)17-12-4-1-7-16-10-12/h1,4-7,9-10,17-18H,8H2
InChIKeyVILIHVUEBRDAGD-UHFFFAOYSA-N
MW322.77 g/mol
LogP1.88
Rot. Bonds3

About 2-chloro-4-(3-hydroxyprop-1-ynyl)-N-pyridin-3-ylbenzenesulfonamide

2-chloro-4-(3-hydroxyprop-1-ynyl)-N-pyridin-3-ylbenzenesulfonamide (PubChem CID 60823188) has the molecular formula C14H11ClN2O3S and a molecular weight of 322.77 g/mol. Its IUPAC name is 2-chloro-4-(3-hydroxyprop-1-ynyl)-N-pyridin-3-ylbenzenesulfonamide.

Molecular Properties

Compound Name2-chloro-4-(3-hydroxyprop-1-ynyl)-N-pyridin-3-ylbenzenesulfonamide
PubChem CID60823188
Molecular FormulaC14H11ClN2O3S
Molecular Weight322.77 g/mol
Exact Mass322.02
IUPAC Name2-chloro-4-(3-hydroxyprop-1-ynyl)-N-pyridin-3-ylbenzenesulfonamide
SMILESO=S(=O)(Nc1cccnc1)c1ccc(C#CCO)cc1Cl
InChIInChI=1S/C14H11ClN2O3S/c15-13-9-11(3-2-8-18)5-6-14(13)21(19,20)17-12-4-1-7-16-10-12/h1,4-7,9-10,17-18H,8H2
InChIKeyVILIHVUEBRDAGD-UHFFFAOYSA-N
XLogP1.88
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.77
LogP ≤ 51.88
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

3-(3-hydroxyprop-1-ynyl)-N-pyridin-3-ylbenzenesulfonamide
CID 60823189
2-chloro-4-(3-hydroxyprop-1-ynyl)-N-(2-methylpropyl)benzenesulfonamide
CID 54926247
2-chloro-4-(3-hydroxyprop-1-ynyl)-N-(2-methylsulfonylethyl)benzenesulfonamide
CID 60925262
2,6-dichloro-N-pyridin-3-ylbenzenesulfonamide
CID 890470
2-chloro-4-(3-hydroxyprop-1-ynyl)-N,N-dimethylbenzenesulfonamide
CID 54926203
2,4-dichloro-N-phenyl-5-(pyridin-3-ylsulfamoyl)benzamide
CID 2996026
methyl 2-[[2-chloro-4-(3-hydroxyprop-1-ynyl)phenyl]sulfonylamino]propanoate
CID 61497994
2-chloro-4-(3-hydroxyprop-1-ynyl)-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
CID 64523571
2-chloro-N,N-diethyl-4-(3-hydroxyprop-1-ynyl)benzenesulfonamide
CID 60823479
3-[4-(azepan-1-ylsulfonyl)-3-chlorophenyl]prop-2-yn-1-ol
CID 60824588
2-chloro-4-(3-hydroxyprop-1-ynyl)-N-(3-methylcyclopentyl)benzenesulfonamide
CID 114550771
5-cyano-2-methoxy-N-pyridin-3-ylbenzenesulfonamide
CID 56684170

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(3-hydroxyprop-1-ynyl)-N-pyridin-3-ylbenzenesulfonamide?
The IUPAC name of 2-chloro-4-(3-hydroxyprop-1-ynyl)-N-pyridin-3-ylbenzenesulfonamide (CID 60823188) is 2-chloro-4-(3-hydroxyprop-1-ynyl)-N-pyridin-3-ylbenzenesulfonamide.
What is the SMILES notation for 2-chloro-4-(3-hydroxyprop-1-ynyl)-N-pyridin-3-ylbenzenesulfonamide?
The canonical SMILES for 2-chloro-4-(3-hydroxyprop-1-ynyl)-N-pyridin-3-ylbenzenesulfonamide is O=S(=O)(Nc1cccnc1)c1ccc(C#CCO)cc1Cl.
What is the InChIKey of 2-chloro-4-(3-hydroxyprop-1-ynyl)-N-pyridin-3-ylbenzenesulfonamide?
The InChIKey is VILIHVUEBRDAGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClN2O3S/c15-13-9-11(3-2-8-18)5-6-14(13)21(19,20)17-12-4-1-7-16-10-12/h1,4-7,9-10,17-18H,8H2.
What are the key properties of 2-chloro-4-(3-hydroxyprop-1-ynyl)-N-pyridin-3-ylbenzenesulfonamide?
2-chloro-4-(3-hydroxyprop-1-ynyl)-N-pyridin-3-ylbenzenesulfonamide has a molecular weight of 322.77 g/mol, XLogP of 1.88, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(3-hydroxyprop-1-ynyl)-N-pyridin-3-ylbenzenesulfonamide is sourced from PubChem (CID 60823188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).