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

C13H16ClNO3S — CID 54926247

IUPAC2-chloro-4-(3-hydroxyprop-1-ynyl)-N-(2-methylpropyl)benzenesulfonamide
SMILESCC(C)CNS(=O)(=O)c1ccc(C#CCO)cc1Cl
InChIInChI=1S/C13H16ClNO3S/c1-10(2)9-15-19(17,18)13-6-5-11(4-3-7-16)8-12(13)14/h5-6,8,10,15-16H,7,9H2,1-2H3
InChIKeyMOXDOQNDPAAVIY-UHFFFAOYSA-N
MW301.80 g/mol
LogP1.62
Rot. Bonds4

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

2-chloro-4-(3-hydroxyprop-1-ynyl)-N-(2-methylpropyl)benzenesulfonamide (PubChem CID 54926247) has the molecular formula C13H16ClNO3S and a molecular weight of 301.80 g/mol. Its IUPAC name is 2-chloro-4-(3-hydroxyprop-1-ynyl)-N-(2-methylpropyl)benzenesulfonamide.

Molecular Properties

Compound Name2-chloro-4-(3-hydroxyprop-1-ynyl)-N-(2-methylpropyl)benzenesulfonamide
PubChem CID54926247
Molecular FormulaC13H16ClNO3S
Molecular Weight301.80 g/mol
Exact Mass301.05
IUPAC Name2-chloro-4-(3-hydroxyprop-1-ynyl)-N-(2-methylpropyl)benzenesulfonamide
SMILESCC(C)CNS(=O)(=O)c1ccc(C#CCO)cc1Cl
InChIInChI=1S/C13H16ClNO3S/c1-10(2)9-15-19(17,18)13-6-5-11(4-3-7-16)8-12(13)14/h5-6,8,10,15-16H,7,9H2,1-2H3
InChIKeyMOXDOQNDPAAVIY-UHFFFAOYSA-N
XLogP1.62
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.80
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-methylsulfonylethyl)benzenesulfonamide
CID 60925262
methyl 2-[[2-chloro-4-(3-hydroxyprop-1-ynyl)phenyl]sulfonylamino]propanoate
CID 61497994
2-chloro-4-(3-hydroxyprop-1-ynyl)-N-methyl-N-(3-methylbutyl)benzenesulfonamide
CID 61428660
2-chloro-4-(3-hydroxyprop-1-ynyl)-N,N-dimethylbenzenesulfonamide
CID 54926203
2-chloro-4-(3-hydroxyprop-1-ynyl)-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
CID 64523571
2-chloro-4-(3-hydroxyprop-1-ynyl)-N-pyridin-3-ylbenzenesulfonamide
CID 60823188
2-chloro-N,N-diethyl-4-(3-hydroxyprop-1-ynyl)benzenesulfonamide
CID 60823479
N-butyl-2-chloro-4-(4-hydroxybut-1-ynyl)benzenesulfonamide
CID 60823053
N-(2-ethoxypropyl)-2-fluoro-4-(3-hydroxyprop-1-ynyl)benzenesulfonamide
CID 116529182
2-chloro-4-(3-hydroxyprop-1-ynyl)-N-(3-methylcyclopentyl)benzenesulfonamide
CID 114550771
2-chloro-4-(3-hydroxyprop-1-ynyl)-N-methyl-N-(2-methylbutyl)benzenesulfonamide
CID 60824169
2-chloro-4-(3-hydroxyprop-1-ynyl)-N,N-dipropylbenzenesulfonamide
CID 60823041

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(3-hydroxyprop-1-ynyl)-N-(2-methylpropyl)benzenesulfonamide?
The IUPAC name of 2-chloro-4-(3-hydroxyprop-1-ynyl)-N-(2-methylpropyl)benzenesulfonamide (CID 54926247) is 2-chloro-4-(3-hydroxyprop-1-ynyl)-N-(2-methylpropyl)benzenesulfonamide.
What is the SMILES notation for 2-chloro-4-(3-hydroxyprop-1-ynyl)-N-(2-methylpropyl)benzenesulfonamide?
The canonical SMILES for 2-chloro-4-(3-hydroxyprop-1-ynyl)-N-(2-methylpropyl)benzenesulfonamide is CC(C)CNS(=O)(=O)c1ccc(C#CCO)cc1Cl.
What is the InChIKey of 2-chloro-4-(3-hydroxyprop-1-ynyl)-N-(2-methylpropyl)benzenesulfonamide?
The InChIKey is MOXDOQNDPAAVIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO3S/c1-10(2)9-15-19(17,18)13-6-5-11(4-3-7-16)8-12(13)14/h5-6,8,10,15-16H,7,9H2,1-2H3.
What are the key properties of 2-chloro-4-(3-hydroxyprop-1-ynyl)-N-(2-methylpropyl)benzenesulfonamide?
2-chloro-4-(3-hydroxyprop-1-ynyl)-N-(2-methylpropyl)benzenesulfonamide has a molecular weight of 301.80 g/mol, XLogP of 1.62, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(3-hydroxyprop-1-ynyl)-N-(2-methylpropyl)benzenesulfonamide is sourced from PubChem (CID 54926247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).