2-chloro-4-(3-hydroxyprop-1-ynyl)-N-(2-methylsulfonylethyl)benzenesulfonamide

C12H14ClNO5S2 — CID 60925262

IUPAC2-chloro-4-(3-hydroxyprop-1-ynyl)-N-(2-methylsulfonylethyl)benzenesulfonamide
SMILESCS(=O)(=O)CCNS(=O)(=O)c1ccc(C#CCO)cc1Cl
InChIInChI=1S/C12H14ClNO5S2/c1-20(16,17)8-6-14-21(18,19)12-5-4-10(3-2-7-15)9-11(12)13/h4-5,9,14-15H,6-8H2,1H3
InChIKeyQYHLOXVELGXRFD-UHFFFAOYSA-N
MW351.83 g/mol
LogP0.01
Rot. Bonds5

About 2-chloro-4-(3-hydroxyprop-1-ynyl)-N-(2-methylsulfonylethyl)benzenesulfonamide

2-chloro-4-(3-hydroxyprop-1-ynyl)-N-(2-methylsulfonylethyl)benzenesulfonamide (PubChem CID 60925262) has the molecular formula C12H14ClNO5S2 and a molecular weight of 351.83 g/mol. Its IUPAC name is 2-chloro-4-(3-hydroxyprop-1-ynyl)-N-(2-methylsulfonylethyl)benzenesulfonamide.

Molecular Properties

Compound Name2-chloro-4-(3-hydroxyprop-1-ynyl)-N-(2-methylsulfonylethyl)benzenesulfonamide
PubChem CID60925262
Molecular FormulaC12H14ClNO5S2
Molecular Weight351.83 g/mol
Exact Mass351.00
IUPAC Name2-chloro-4-(3-hydroxyprop-1-ynyl)-N-(2-methylsulfonylethyl)benzenesulfonamide
SMILESCS(=O)(=O)CCNS(=O)(=O)c1ccc(C#CCO)cc1Cl
InChIInChI=1S/C12H14ClNO5S2/c1-20(16,17)8-6-14-21(18,19)12-5-4-10(3-2-7-15)9-11(12)13/h4-5,9,14-15H,6-8H2,1H3
InChIKeyQYHLOXVELGXRFD-UHFFFAOYSA-N
XLogP0.01
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.83
LogP ≤ 50.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-4-(3-hydroxyprop-1-ynyl)-N-(2-methylpropyl)benzenesulfonamide
CID 54926247
N-butyl-2-chloro-4-(4-hydroxybut-1-ynyl)benzenesulfonamide
CID 60823053
2-chloro-4-(3-hydroxyprop-1-ynyl)-N,N-dimethylbenzenesulfonamide
CID 54926203
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
2-chloro-4-(3-hydroxyprop-1-ynyl)-N-(3-methylcyclopentyl)benzenesulfonamide
CID 114550771
4-(3-aminoprop-1-ynyl)-2-chloro-N-(3-methylsulfanylpropyl)benzenesulfonamide
CID 63962911
N-butyl-5-(3-hydroxyprop-1-ynyl)-2-methylbenzenesulfonamide
CID 60822755
2-chloro-4-(3-hydroxyprop-1-ynyl)-N,N-dipropylbenzenesulfonamide
CID 60823041
2-fluoro-4-(3-hydroxyprop-1-ynyl)-N-(3-methylsulfanylbutyl)benzenesulfonamide
CID 116529198
2-chloro-4-(3-hydroxyprop-1-ynyl)-N-pyridin-3-ylbenzenesulfonamide
CID 60823188

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(3-hydroxyprop-1-ynyl)-N-(2-methylsulfonylethyl)benzenesulfonamide?
The IUPAC name of 2-chloro-4-(3-hydroxyprop-1-ynyl)-N-(2-methylsulfonylethyl)benzenesulfonamide (CID 60925262) is 2-chloro-4-(3-hydroxyprop-1-ynyl)-N-(2-methylsulfonylethyl)benzenesulfonamide.
What is the SMILES notation for 2-chloro-4-(3-hydroxyprop-1-ynyl)-N-(2-methylsulfonylethyl)benzenesulfonamide?
The canonical SMILES for 2-chloro-4-(3-hydroxyprop-1-ynyl)-N-(2-methylsulfonylethyl)benzenesulfonamide is CS(=O)(=O)CCNS(=O)(=O)c1ccc(C#CCO)cc1Cl.
What is the InChIKey of 2-chloro-4-(3-hydroxyprop-1-ynyl)-N-(2-methylsulfonylethyl)benzenesulfonamide?
The InChIKey is QYHLOXVELGXRFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO5S2/c1-20(16,17)8-6-14-21(18,19)12-5-4-10(3-2-7-15)9-11(12)13/h4-5,9,14-15H,6-8H2,1H3.
What are the key properties of 2-chloro-4-(3-hydroxyprop-1-ynyl)-N-(2-methylsulfonylethyl)benzenesulfonamide?
2-chloro-4-(3-hydroxyprop-1-ynyl)-N-(2-methylsulfonylethyl)benzenesulfonamide has a molecular weight of 351.83 g/mol, XLogP of 0.01, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(3-hydroxyprop-1-ynyl)-N-(2-methylsulfonylethyl)benzenesulfonamide is sourced from PubChem (CID 60925262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).