4-chloro-N-(1-hydroxy-2-methylpropan-2-yl)-3-nitrobenzenesulfonamide

C10H13ClN2O5S — CID 43416599

IUPAC4-chloro-N-(1-hydroxy-2-methylpropan-2-yl)-3-nitrobenzenesulfonamide
SMILESCC(C)(CO)NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C10H13ClN2O5S/c1-10(2,6-14)12-19(17,18)7-3-4-8(11)9(5-7)13(15)16/h3-5,12,14H,6H2,1-2H3
InChIKeyHROYSSDYEGCQOA-UHFFFAOYSA-N
MW308.74 g/mol
LogP1.30
Rot. Bonds5

About 4-chloro-N-(1-hydroxy-2-methylpropan-2-yl)-3-nitrobenzenesulfonamide

4-chloro-N-(1-hydroxy-2-methylpropan-2-yl)-3-nitrobenzenesulfonamide (PubChem CID 43416599) has the molecular formula C10H13ClN2O5S and a molecular weight of 308.74 g/mol. Its IUPAC name is 4-chloro-N-(1-hydroxy-2-methylpropan-2-yl)-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-(1-hydroxy-2-methylpropan-2-yl)-3-nitrobenzenesulfonamide
PubChem CID43416599
Molecular FormulaC10H13ClN2O5S
Molecular Weight308.74 g/mol
Exact Mass308.02
IUPAC Name4-chloro-N-(1-hydroxy-2-methylpropan-2-yl)-3-nitrobenzenesulfonamide
SMILESCC(C)(CO)NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C10H13ClN2O5S/c1-10(2,6-14)12-19(17,18)7-3-4-8(11)9(5-7)13(15)16/h3-5,12,14H,6H2,1-2H3
InChIKeyHROYSSDYEGCQOA-UHFFFAOYSA-N
XLogP1.30
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.74
LogP ≤ 51.30
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-hydroxy-2-(hydroxymethyl)butan-2-yl]-3-nitrobenzenesulfonamide
CID 107865153
4-chloro-N-(1-hydroxy-3-methylpentan-3-yl)-3-nitrobenzenesulfonamide
CID 106170126
3-bromo-4-chloro-N-(1-hydroxy-2-methylpropan-2-yl)benzenesulfonamide
CID 106606276
4-chloro-N-(1-hydroxy-2-methylpropan-2-yl)-2-nitrobenzenesulfonamide
CID 43501924
4-fluoro-N-(1-hydroxy-2-methylpropan-2-yl)-3-methyl-5-nitrobenzenesulfonamide
CID 115421893
4-chloro-N-[(2R)-1-hydroxybutan-2-yl]-3-nitrobenzenesulfonamide
CID 113498887
4-chloro-N-(3-hydroxy-2-methylpropyl)-3-nitrobenzenesulfonamide
CID 65034448
3-[(4-chloro-3-nitrophenyl)sulfonylamino]propanoate
CID 7062896
N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-4-methyl-3-nitrobenzenesulfonamide
CID 107848426
4-chloro-N-(2-ethoxy-2-methylpropyl)-3-nitrobenzenesulfonamide
CID 114941710
4-chloro-N-(2-chloroethyl)-3-nitrobenzenesulfonamide
CID 61288897
[(4-chloro-3-nitrophenyl)sulfonylamino]methylphosphonic acid
CID 22179300

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(1-hydroxy-2-methylpropan-2-yl)-3-nitrobenzenesulfonamide?
The IUPAC name of 4-chloro-N-(1-hydroxy-2-methylpropan-2-yl)-3-nitrobenzenesulfonamide (CID 43416599) is 4-chloro-N-(1-hydroxy-2-methylpropan-2-yl)-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-chloro-N-(1-hydroxy-2-methylpropan-2-yl)-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-chloro-N-(1-hydroxy-2-methylpropan-2-yl)-3-nitrobenzenesulfonamide is CC(C)(CO)NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 4-chloro-N-(1-hydroxy-2-methylpropan-2-yl)-3-nitrobenzenesulfonamide?
The InChIKey is HROYSSDYEGCQOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClN2O5S/c1-10(2,6-14)12-19(17,18)7-3-4-8(11)9(5-7)13(15)16/h3-5,12,14H,6H2,1-2H3.
What are the key properties of 4-chloro-N-(1-hydroxy-2-methylpropan-2-yl)-3-nitrobenzenesulfonamide?
4-chloro-N-(1-hydroxy-2-methylpropan-2-yl)-3-nitrobenzenesulfonamide has a molecular weight of 308.74 g/mol, XLogP of 1.30, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(1-hydroxy-2-methylpropan-2-yl)-3-nitrobenzenesulfonamide is sourced from PubChem (CID 43416599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).