3-chloro-N-(4-hydroxybutan-2-yl)-4-methyl-5-nitrobenzenesulfonamide

C11H15ClN2O5S — CID 115477839

IUPAC3-chloro-N-(4-hydroxybutan-2-yl)-4-methyl-5-nitrobenzenesulfonamide
SMILESCc1c(Cl)cc(S(=O)(=O)NC(C)CCO)cc1[N+](=O)[O-]
InChIInChI=1S/C11H15ClN2O5S/c1-7(3-4-15)13-20(18,19)9-5-10(12)8(2)11(6-9)14(16)17/h5-7,13,15H,3-4H2,1-2H3
InChIKeyZQPSUWALHGXBMV-UHFFFAOYSA-N
MW322.77 g/mol
LogP1.61
Rot. Bonds6

About 3-chloro-N-(4-hydroxybutan-2-yl)-4-methyl-5-nitrobenzenesulfonamide

3-chloro-N-(4-hydroxybutan-2-yl)-4-methyl-5-nitrobenzenesulfonamide (PubChem CID 115477839) has the molecular formula C11H15ClN2O5S and a molecular weight of 322.77 g/mol. Its IUPAC name is 3-chloro-N-(4-hydroxybutan-2-yl)-4-methyl-5-nitrobenzenesulfonamide.

Molecular Properties

Compound Name3-chloro-N-(4-hydroxybutan-2-yl)-4-methyl-5-nitrobenzenesulfonamide
PubChem CID115477839
Molecular FormulaC11H15ClN2O5S
Molecular Weight322.77 g/mol
Exact Mass322.04
IUPAC Name3-chloro-N-(4-hydroxybutan-2-yl)-4-methyl-5-nitrobenzenesulfonamide
SMILESCc1c(Cl)cc(S(=O)(=O)NC(C)CCO)cc1[N+](=O)[O-]
InChIInChI=1S/C11H15ClN2O5S/c1-7(3-4-15)13-20(18,19)9-5-10(12)8(2)11(6-9)14(16)17/h5-7,13,15H,3-4H2,1-2H3
InChIKeyZQPSUWALHGXBMV-UHFFFAOYSA-N
XLogP1.61
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.77
LogP ≤ 51.61
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

3-chloro-4-methyl-5-nitro-N-pent-4-yn-2-ylbenzenesulfonamide
CID 115662693
3-chloro-N-[(2R)-1-methoxypropan-2-yl]-4-methyl-5-nitrobenzenesulfonamide
CID 8777981
N-(4-hydroxybutan-2-yl)-4-methoxy-3-nitrobenzenesulfonamide
CID 115477856
4-fluoro-N-(4-hydroxybutan-2-yl)-3-nitrobenzenesulfonamide
CID 83187988
methyl (2S)-2-[(3-chloro-4-methyl-5-nitrophenyl)sulfonylamino]-4-methylpentanoate
CID 8798204
3-chloro-N-(1-cyanopropyl)-4-methyl-5-nitrobenzenesulfonamide
CID 61124058
3-chloro-4-methyl-5-nitrobenzenesulfonohydrazide
CID 43104461
N-(2-bromoprop-2-enyl)-3-chloro-4-methyl-5-nitrobenzenesulfonamide
CID 113465024
2-[(3-chloro-4-methyl-5-nitrophenyl)sulfonylamino]-N-ethylacetamide
CID 8800472
3-[(3-chloro-4-methyl-5-nitrophenyl)sulfonylamino]-2-hydroxypropanoic acid
CID 66166271
3-chloro-4-methyl-N-[(2S)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]-5-nitrobenzenesulfonamide
CID 86949455
2-[(3-chloro-4-methyl-5-nitrophenyl)sulfonylamino]oxyacetic acid
CID 60661220

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(4-hydroxybutan-2-yl)-4-methyl-5-nitrobenzenesulfonamide?
The IUPAC name of 3-chloro-N-(4-hydroxybutan-2-yl)-4-methyl-5-nitrobenzenesulfonamide (CID 115477839) is 3-chloro-N-(4-hydroxybutan-2-yl)-4-methyl-5-nitrobenzenesulfonamide.
What is the SMILES notation for 3-chloro-N-(4-hydroxybutan-2-yl)-4-methyl-5-nitrobenzenesulfonamide?
The canonical SMILES for 3-chloro-N-(4-hydroxybutan-2-yl)-4-methyl-5-nitrobenzenesulfonamide is Cc1c(Cl)cc(S(=O)(=O)NC(C)CCO)cc1[N+](=O)[O-].
What is the InChIKey of 3-chloro-N-(4-hydroxybutan-2-yl)-4-methyl-5-nitrobenzenesulfonamide?
The InChIKey is ZQPSUWALHGXBMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClN2O5S/c1-7(3-4-15)13-20(18,19)9-5-10(12)8(2)11(6-9)14(16)17/h5-7,13,15H,3-4H2,1-2H3.
What are the key properties of 3-chloro-N-(4-hydroxybutan-2-yl)-4-methyl-5-nitrobenzenesulfonamide?
3-chloro-N-(4-hydroxybutan-2-yl)-4-methyl-5-nitrobenzenesulfonamide has a molecular weight of 322.77 g/mol, XLogP of 1.61, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(4-hydroxybutan-2-yl)-4-methyl-5-nitrobenzenesulfonamide is sourced from PubChem (CID 115477839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).