4-chloro-N-(3-hydroxy-2-methylpropyl)-3-nitrobenzenesulfonamide

C10H13ClN2O5S — CID 65034448

IUPAC4-chloro-N-(3-hydroxy-2-methylpropyl)-3-nitrobenzenesulfonamide
SMILESCC(CO)CNS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C10H13ClN2O5S/c1-7(6-14)5-12-19(17,18)8-2-3-9(11)10(4-8)13(15)16/h2-4,7,12,14H,5-6H2,1H3
InChIKeyZMANFVJKHUPNIY-UHFFFAOYSA-N
MW308.74 g/mol
LogP1.15
Rot. Bonds6

About 4-chloro-N-(3-hydroxy-2-methylpropyl)-3-nitrobenzenesulfonamide

4-chloro-N-(3-hydroxy-2-methylpropyl)-3-nitrobenzenesulfonamide (PubChem CID 65034448) has the molecular formula C10H13ClN2O5S and a molecular weight of 308.74 g/mol. Its IUPAC name is 4-chloro-N-(3-hydroxy-2-methylpropyl)-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-(3-hydroxy-2-methylpropyl)-3-nitrobenzenesulfonamide
PubChem CID65034448
Molecular FormulaC10H13ClN2O5S
Molecular Weight308.74 g/mol
Exact Mass308.02
IUPAC Name4-chloro-N-(3-hydroxy-2-methylpropyl)-3-nitrobenzenesulfonamide
SMILESCC(CO)CNS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C10H13ClN2O5S/c1-7(6-14)5-12-19(17,18)8-2-3-9(11)10(4-8)13(15)16/h2-4,7,12,14H,5-6H2,1H3
InChIKeyZMANFVJKHUPNIY-UHFFFAOYSA-N
XLogP1.15
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.74
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-fluoro-N-(3-hydroxy-2-methylpropyl)-3-nitrobenzenesulfonamide
CID 65034551
2-[(4-chloro-3-nitrophenyl)sulfonylamino]-N-propan-2-ylacetamide
CID 43397585
[(4-chloro-3-nitrophenyl)sulfonylamino]methylphosphonic acid
CID 22179300
4-chloro-N-(4-methylpentyl)-3-nitrobenzenesulfonamide
CID 61046724
4-chloro-N-[(2R)-1-hydroxybutan-2-yl]-3-nitrobenzenesulfonamide
CID 113498887
N-(4-hydroxy-2-methylbutyl)-4-methyl-3-nitrobenzenesulfonamide
CID 66107138
4-chloro-N-(2-chloroethyl)-3-nitrobenzenesulfonamide
CID 61288897
4-chloro-N-(3-methylbutan-2-yl)-3-nitrobenzenesulfonamide
CID 43089665
3-[(4-chloro-3-nitrophenyl)sulfonylamino]propanoate
CID 7062896
4-chloro-N-(1-hydroxy-2-methylpropan-2-yl)-3-nitrobenzenesulfonamide
CID 43416599
4-chloro-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-nitrobenzenesulfonamide
CID 115454532
2,4-difluoro-N-(3-hydroxy-2-methylpropyl)-5-nitrobenzenesulfonamide
CID 65034500

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(3-hydroxy-2-methylpropyl)-3-nitrobenzenesulfonamide?
The IUPAC name of 4-chloro-N-(3-hydroxy-2-methylpropyl)-3-nitrobenzenesulfonamide (CID 65034448) is 4-chloro-N-(3-hydroxy-2-methylpropyl)-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-chloro-N-(3-hydroxy-2-methylpropyl)-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-chloro-N-(3-hydroxy-2-methylpropyl)-3-nitrobenzenesulfonamide is CC(CO)CNS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 4-chloro-N-(3-hydroxy-2-methylpropyl)-3-nitrobenzenesulfonamide?
The InChIKey is ZMANFVJKHUPNIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClN2O5S/c1-7(6-14)5-12-19(17,18)8-2-3-9(11)10(4-8)13(15)16/h2-4,7,12,14H,5-6H2,1H3.
What are the key properties of 4-chloro-N-(3-hydroxy-2-methylpropyl)-3-nitrobenzenesulfonamide?
4-chloro-N-(3-hydroxy-2-methylpropyl)-3-nitrobenzenesulfonamide has a molecular weight of 308.74 g/mol, XLogP of 1.15, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(3-hydroxy-2-methylpropyl)-3-nitrobenzenesulfonamide is sourced from PubChem (CID 65034448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).