4-chloro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-3-nitrobenzenesulfonamide

C11H15ClN2O6S — CID 107865153

IUPAC4-chloro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-3-nitrobenzenesulfonamide
SMILESCCC(CO)(CO)NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C11H15ClN2O6S/c1-2-11(6-15,7-16)13-21(19,20)8-3-4-9(12)10(5-8)14(17)18/h3-5,13,15-16H,2,6-7H2,1H3
InChIKeyLCSVROVUVBZNFL-UHFFFAOYSA-N
MW338.77 g/mol
LogP0.66
Rot. Bonds7

About 4-chloro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-3-nitrobenzenesulfonamide

4-chloro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-3-nitrobenzenesulfonamide (PubChem CID 107865153) has the molecular formula C11H15ClN2O6S and a molecular weight of 338.77 g/mol. Its IUPAC name is 4-chloro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-3-nitrobenzenesulfonamide
PubChem CID107865153
Molecular FormulaC11H15ClN2O6S
Molecular Weight338.77 g/mol
Exact Mass338.03
IUPAC Name4-chloro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-3-nitrobenzenesulfonamide
SMILESCCC(CO)(CO)NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C11H15ClN2O6S/c1-2-11(6-15,7-16)13-21(19,20)8-3-4-9(12)10(5-8)14(17)18/h3-5,13,15-16H,2,6-7H2,1H3
InChIKeyLCSVROVUVBZNFL-UHFFFAOYSA-N
XLogP0.66
TPSA129.77 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.77
LogP ≤ 50.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-3-nitrobenzenesulfonamide
CID 107866688
4-chloro-N-(1-hydroxy-2-methylpropan-2-yl)-3-nitrobenzenesulfonamide
CID 43416599
4-chloro-N-(1-hydroxy-3-methylpentan-3-yl)-3-nitrobenzenesulfonamide
CID 106170126
N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-4-methyl-3-nitrobenzenesulfonamide
CID 107848426
4-chloro-N-[(2R)-1-hydroxybutan-2-yl]-3-nitrobenzenesulfonamide
CID 113498887
2-chloro-N-[3-(hydroxymethyl)pentan-3-yl]-4-nitrobenzenesulfonamide
CID 62519819
4-chloro-N-(3-hydroxy-2-methylpropyl)-3-nitrobenzenesulfonamide
CID 65034448
2-[(4-chloro-3-nitrophenyl)sulfonylamino]-N-propan-2-ylacetamide
CID 43397585
N-[3-(hydroxymethyl)pentan-3-yl]-2,3-dihydro-1H-indene-5-sulfonamide
CID 62520343
4-chloro-N-(2-ethoxy-2-methylpropyl)-3-nitrobenzenesulfonamide
CID 114941710
4-chloro-N-[4-(diethylsulfamoyl)phenyl]-3-nitrobenzenesulfonamide
CID 26967231
4-chloro-N-(2-chloroethyl)-3-nitrobenzenesulfonamide
CID 61288897

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-3-nitrobenzenesulfonamide?
The IUPAC name of 4-chloro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-3-nitrobenzenesulfonamide (CID 107865153) is 4-chloro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-chloro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-3-nitrobenzenesulfonamide is CCC(CO)(CO)NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 4-chloro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-3-nitrobenzenesulfonamide?
The InChIKey is LCSVROVUVBZNFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClN2O6S/c1-2-11(6-15,7-16)13-21(19,20)8-3-4-9(12)10(5-8)14(17)18/h3-5,13,15-16H,2,6-7H2,1H3.
What are the key properties of 4-chloro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-3-nitrobenzenesulfonamide?
4-chloro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-3-nitrobenzenesulfonamide has a molecular weight of 338.77 g/mol, XLogP of 0.66, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 107865153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).