1-(4-chloro-3-nitrophenyl)-N-methyl-1-oxo-N-phenylmethanesulfonamide

C14H11ClN2O5S — CID 87183025

IUPAC1-(4-chloro-3-nitrophenyl)-N-methyl-1-oxo-N-phenylmethanesulfonamide
SMILESCN(c1ccccc1)S(=O)(=O)C(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C14H11ClN2O5S/c1-16(11-5-3-2-4-6-11)23(21,22)14(18)10-7-8-12(15)13(9-10)17(19)20/h2-9H,1H3
InChIKeyUSOOYIUDDIEITE-UHFFFAOYSA-N
MW354.77 g/mol
LogP2.85
Rot. Bonds4

About 1-(4-chloro-3-nitrophenyl)-N-methyl-1-oxo-N-phenylmethanesulfonamide

1-(4-chloro-3-nitrophenyl)-N-methyl-1-oxo-N-phenylmethanesulfonamide (PubChem CID 87183025) has the molecular formula C14H11ClN2O5S and a molecular weight of 354.77 g/mol. Its IUPAC name is 1-(4-chloro-3-nitrophenyl)-N-methyl-1-oxo-N-phenylmethanesulfonamide.

Molecular Properties

Compound Name1-(4-chloro-3-nitrophenyl)-N-methyl-1-oxo-N-phenylmethanesulfonamide
PubChem CID87183025
Molecular FormulaC14H11ClN2O5S
Molecular Weight354.77 g/mol
Exact Mass354.01
IUPAC Name1-(4-chloro-3-nitrophenyl)-N-methyl-1-oxo-N-phenylmethanesulfonamide
SMILESCN(c1ccccc1)S(=O)(=O)C(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C14H11ClN2O5S/c1-16(11-5-3-2-4-6-11)23(21,22)14(18)10-7-8-12(15)13(9-10)17(19)20/h2-9H,1H3
InChIKeyUSOOYIUDDIEITE-UHFFFAOYSA-N
XLogP2.85
TPSA97.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.77
LogP ≤ 52.85
H-Bond Donors ≤ 50
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'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

N-methyl-1-[4-(methylamino)-3-nitrophenyl]-1-oxo-N-phenylmethanesulfonamide
CID 86649316
1-(4-chloro-3-nitrophenyl)-2-(dimethylamino)ethanone
CID 170895974
N'-(benzenesulfonyl)-4-chloro-3-nitrobenzohydrazide
CID 3409040
4-chloro-N-ethyl-3-nitro-N-phenylbenzenesulfonamide
CID 5019418
3-chloro-N,4-dimethyl-5-nitro-N-phenylbenzenesulfonamide
CID 8512046
(2E)-2-[(E)-1-(4-chloro-3-nitrophenyl)ethylidenehydrazinylidene]-1,2-diphenylethanone
CID 18207176
(2E,4E)-1-(4-chloro-3-nitrophenyl)-5-phenylpenta-2,4-dien-1-one
CID 53376429
4-chloro-N-[4-(dimethylamino)phenyl]-3-nitrobenzamide
CID 874387
4-chloro-3-nitro-N-[(1R)-1-phenylethyl]benzamide
CID 721213
N-(benzenesulfonyl)-4-chloro-N-(2,3-dimethylphenyl)-3-nitrobenzamide
CID 19211254
4-chloro-3-nitrobenzamide;4-chloro-3-nitrobenzoic acid
CID 162263157
(4-chloro-3-nitrophenyl)-(4-methylphenyl)methanone
CID 838862

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-3-nitrophenyl)-N-methyl-1-oxo-N-phenylmethanesulfonamide?
The IUPAC name of 1-(4-chloro-3-nitrophenyl)-N-methyl-1-oxo-N-phenylmethanesulfonamide (CID 87183025) is 1-(4-chloro-3-nitrophenyl)-N-methyl-1-oxo-N-phenylmethanesulfonamide.
What is the SMILES notation for 1-(4-chloro-3-nitrophenyl)-N-methyl-1-oxo-N-phenylmethanesulfonamide?
The canonical SMILES for 1-(4-chloro-3-nitrophenyl)-N-methyl-1-oxo-N-phenylmethanesulfonamide is CN(c1ccccc1)S(=O)(=O)C(=O)c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 1-(4-chloro-3-nitrophenyl)-N-methyl-1-oxo-N-phenylmethanesulfonamide?
The InChIKey is USOOYIUDDIEITE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClN2O5S/c1-16(11-5-3-2-4-6-11)23(21,22)14(18)10-7-8-12(15)13(9-10)17(19)20/h2-9H,1H3.
What are the key properties of 1-(4-chloro-3-nitrophenyl)-N-methyl-1-oxo-N-phenylmethanesulfonamide?
1-(4-chloro-3-nitrophenyl)-N-methyl-1-oxo-N-phenylmethanesulfonamide has a molecular weight of 354.77 g/mol, XLogP of 2.85, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-3-nitrophenyl)-N-methyl-1-oxo-N-phenylmethanesulfonamide is sourced from PubChem (CID 87183025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).