4-chloro-N-(1-hydroxybutan-2-yl)-2-methyl-5-nitrobenzenesulfonamide

C11H15ClN2O5S — CID 81042173

IUPAC4-chloro-N-(1-hydroxybutan-2-yl)-2-methyl-5-nitrobenzenesulfonamide
SMILESCCC(CO)NS(=O)(=O)c1cc([N+](=O)[O-])c(Cl)cc1C
InChIInChI=1S/C11H15ClN2O5S/c1-3-8(6-15)13-20(18,19)11-5-10(14(16)17)9(12)4-7(11)2/h4-5,8,13,15H,3,6H2,1-2H3
InChIKeyJXYQVTQWKILMAF-UHFFFAOYSA-N
MW322.77 g/mol
LogP1.61
Rot. Bonds6

About 4-chloro-N-(1-hydroxybutan-2-yl)-2-methyl-5-nitrobenzenesulfonamide

4-chloro-N-(1-hydroxybutan-2-yl)-2-methyl-5-nitrobenzenesulfonamide (PubChem CID 81042173) has the molecular formula C11H15ClN2O5S and a molecular weight of 322.77 g/mol. Its IUPAC name is 4-chloro-N-(1-hydroxybutan-2-yl)-2-methyl-5-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-(1-hydroxybutan-2-yl)-2-methyl-5-nitrobenzenesulfonamide
PubChem CID81042173
Molecular FormulaC11H15ClN2O5S
Molecular Weight322.77 g/mol
Exact Mass322.04
IUPAC Name4-chloro-N-(1-hydroxybutan-2-yl)-2-methyl-5-nitrobenzenesulfonamide
SMILESCCC(CO)NS(=O)(=O)c1cc([N+](=O)[O-])c(Cl)cc1C
InChIInChI=1S/C11H15ClN2O5S/c1-3-8(6-15)13-20(18,19)11-5-10(14(16)17)9(12)4-7(11)2/h4-5,8,13,15H,3,6H2,1-2H3
InChIKeyJXYQVTQWKILMAF-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

4-chloro-N-(1,3-dihydroxypropan-2-yl)-2-methyl-5-nitrobenzenesulfonamide
CID 81042974
4-chloro-N-[(2R)-1-hydroxybutan-2-yl]-3-nitrobenzenesulfonamide
CID 113498887
4-chloro-N-hex-1-yn-3-yl-2-methyl-5-nitrobenzenesulfonamide
CID 106898869
4-chloro-2-methyl-N-(3-methylbutan-2-yl)-5-nitrobenzenesulfonamide
CID 80709173
2-chloro-N-[(2S)-1-hydroxybutan-2-yl]-5-nitrobenzenesulfonamide
CID 104982011
4-chloro-N-(2-hydroxypentyl)-2-methyl-5-nitrobenzenesulfonamide
CID 115754467
4-chloro-N-[1-(hydroxymethyl)cyclopropyl]-2-methyl-5-nitrobenzenesulfonamide
CID 115902930
4-fluoro-N-[(2S)-1-hydroxybutan-2-yl]-3-methyl-5-nitrobenzenesulfonamide
CID 105061075
4-chloro-N-(cyclopropylmethyl)-2-methyl-5-nitrobenzenesulfonamide
CID 80709341
N-[(2R)-1-hydroxybutan-2-yl]-2-methyl-6-nitrobenzenesulfonamide
CID 93084012
ethyl 2-[(4-chloro-2-methyl-5-nitrophenyl)sulfonylamino]acetate
CID 80719162
4-chloro-N-hexyl-2-methyl-5-nitrobenzenesulfonamide
CID 81041576

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(1-hydroxybutan-2-yl)-2-methyl-5-nitrobenzenesulfonamide?
The IUPAC name of 4-chloro-N-(1-hydroxybutan-2-yl)-2-methyl-5-nitrobenzenesulfonamide (CID 81042173) is 4-chloro-N-(1-hydroxybutan-2-yl)-2-methyl-5-nitrobenzenesulfonamide.
What is the SMILES notation for 4-chloro-N-(1-hydroxybutan-2-yl)-2-methyl-5-nitrobenzenesulfonamide?
The canonical SMILES for 4-chloro-N-(1-hydroxybutan-2-yl)-2-methyl-5-nitrobenzenesulfonamide is CCC(CO)NS(=O)(=O)c1cc([N+](=O)[O-])c(Cl)cc1C.
What is the InChIKey of 4-chloro-N-(1-hydroxybutan-2-yl)-2-methyl-5-nitrobenzenesulfonamide?
The InChIKey is JXYQVTQWKILMAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClN2O5S/c1-3-8(6-15)13-20(18,19)11-5-10(14(16)17)9(12)4-7(11)2/h4-5,8,13,15H,3,6H2,1-2H3.
What are the key properties of 4-chloro-N-(1-hydroxybutan-2-yl)-2-methyl-5-nitrobenzenesulfonamide?
4-chloro-N-(1-hydroxybutan-2-yl)-2-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 4-chloro-N-(1-hydroxybutan-2-yl)-2-methyl-5-nitrobenzenesulfonamide is sourced from PubChem (CID 81042173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).