4-[[(4-chloro-3-nitrophenyl)sulfonylamino]methyl]benzamide

C14H12ClN3O5S — CID 108783391

IUPAC4-[[(4-chloro-3-nitrophenyl)sulfonylamino]methyl]benzamide
SMILESNC(=O)c1ccc(CNS(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C14H12ClN3O5S/c15-12-6-5-11(7-13(12)18(20)21)24(22,23)17-8-9-1-3-10(4-2-9)14(16)19/h1-7,17H,8H2,(H2,16,19)
InChIKeyNHTOJVXECLUGCE-UHFFFAOYSA-N
MW369.79 g/mol
LogP1.83
Rot. Bonds6

About 4-[[(4-chloro-3-nitrophenyl)sulfonylamino]methyl]benzamide

4-[[(4-chloro-3-nitrophenyl)sulfonylamino]methyl]benzamide (PubChem CID 108783391) has the molecular formula C14H12ClN3O5S and a molecular weight of 369.79 g/mol. Its IUPAC name is 4-[[(4-chloro-3-nitrophenyl)sulfonylamino]methyl]benzamide.

Molecular Properties

Compound Name4-[[(4-chloro-3-nitrophenyl)sulfonylamino]methyl]benzamide
PubChem CID108783391
Molecular FormulaC14H12ClN3O5S
Molecular Weight369.79 g/mol
Exact Mass369.02
IUPAC Name4-[[(4-chloro-3-nitrophenyl)sulfonylamino]methyl]benzamide
SMILESNC(=O)c1ccc(CNS(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C14H12ClN3O5S/c15-12-6-5-11(7-13(12)18(20)21)24(22,23)17-8-9-1-3-10(4-2-9)14(16)19/h1-7,17H,8H2,(H2,16,19)
InChIKeyNHTOJVXECLUGCE-UHFFFAOYSA-N
XLogP1.83
TPSA132.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.79
LogP ≤ 51.83
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-[[(4-chloro-3-nitrophenyl)sulfonylamino]methyl]benzoic acid
CID 108783656
4-chloro-N-(2-chloroethyl)-3-nitrobenzenesulfonamide
CID 61288897
4-chloro-N-[(1-methylpyrrol-3-yl)methyl]-3-nitrobenzenesulfonamide
CID 106390737
4-chloro-3-nitro-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide
CID 61004535
3-[(4-chloro-3-nitrophenyl)sulfonylamino]propanoate
CID 7062896
[(4-chloro-3-nitrophenyl)sulfonylamino]methylphosphonic acid
CID 22179300
2-[(4-chloro-3-nitrophenyl)sulfonylamino]oxyacetamide
CID 112673489
4-chloro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-nitrobenzenesulfonamide
CID 61047273
2-[(4-chloro-3-nitrophenyl)sulfonylamino]-N-propan-2-ylacetamide
CID 43397585
4-chloro-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-nitrobenzenesulfonamide
CID 115454532
4-chloro-3-nitro-N-(1,2-oxazol-3-ylmethyl)benzenesulfonamide
CID 81170213
4-chloro-N-[(5-methylfuran-2-yl)methyl]-3-nitrobenzenesulfonamide
CID 62524044

Frequently Asked Questions

What is the IUPAC name of 4-[[(4-chloro-3-nitrophenyl)sulfonylamino]methyl]benzamide?
The IUPAC name of 4-[[(4-chloro-3-nitrophenyl)sulfonylamino]methyl]benzamide (CID 108783391) is 4-[[(4-chloro-3-nitrophenyl)sulfonylamino]methyl]benzamide.
What is the SMILES notation for 4-[[(4-chloro-3-nitrophenyl)sulfonylamino]methyl]benzamide?
The canonical SMILES for 4-[[(4-chloro-3-nitrophenyl)sulfonylamino]methyl]benzamide is NC(=O)c1ccc(CNS(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of 4-[[(4-chloro-3-nitrophenyl)sulfonylamino]methyl]benzamide?
The InChIKey is NHTOJVXECLUGCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN3O5S/c15-12-6-5-11(7-13(12)18(20)21)24(22,23)17-8-9-1-3-10(4-2-9)14(16)19/h1-7,17H,8H2,(H2,16,19).
What are the key properties of 4-[[(4-chloro-3-nitrophenyl)sulfonylamino]methyl]benzamide?
4-[[(4-chloro-3-nitrophenyl)sulfonylamino]methyl]benzamide has a molecular weight of 369.79 g/mol, XLogP of 1.83, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4-chloro-3-nitrophenyl)sulfonylamino]methyl]benzamide is sourced from PubChem (CID 108783391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).