2-(4-chloro-2-nitroanilino)-N-methylethanesulfonamide

C9H12ClN3O4S — CID 103081288

IUPAC2-(4-chloro-2-nitroanilino)-N-methylethanesulfonamide
SMILESCNS(=O)(=O)CCNc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C9H12ClN3O4S/c1-11-18(16,17)5-4-12-8-3-2-7(10)6-9(8)13(14)15/h2-3,6,11-12H,4-5H2,1H3
InChIKeyKENDRUPKNJVJJK-UHFFFAOYSA-N
MW293.73 g/mol
LogP1.21
Rot. Bonds6

About 2-(4-chloro-2-nitroanilino)-N-methylethanesulfonamide

2-(4-chloro-2-nitroanilino)-N-methylethanesulfonamide (PubChem CID 103081288) has the molecular formula C9H12ClN3O4S and a molecular weight of 293.73 g/mol. Its IUPAC name is 2-(4-chloro-2-nitroanilino)-N-methylethanesulfonamide.

Molecular Properties

Compound Name2-(4-chloro-2-nitroanilino)-N-methylethanesulfonamide
PubChem CID103081288
Molecular FormulaC9H12ClN3O4S
Molecular Weight293.73 g/mol
Exact Mass293.02
IUPAC Name2-(4-chloro-2-nitroanilino)-N-methylethanesulfonamide
SMILESCNS(=O)(=O)CCNc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C9H12ClN3O4S/c1-11-18(16,17)5-4-12-8-3-2-7(10)6-9(8)13(14)15/h2-3,6,11-12H,4-5H2,1H3
InChIKeyKENDRUPKNJVJJK-UHFFFAOYSA-N
XLogP1.21
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.73
LogP ≤ 51.21
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

2-(4-iodo-2-nitroanilino)-N-methylethanesulfonamide
CID 114175339
2-(4,5-dichloro-2-nitroanilino)-N-methylethanesulfonamide
CID 106337736
4-chloro-N-(2-methoxyethyl)-2-nitroaniline
CID 28542742
N-methyl-2-[(3-nitro-4-pyridinyl)amino]ethanesulfonamide
CID 114175321
N-(4-chloro-2-nitrophenyl)ethanesulfonamide
CID 60642818
5-chloro-N-(2-methylsulfonylethyl)-2-nitroaniline
CID 113315986
1-[2-(4-chloro-2-nitroanilino)ethyl]-3-methylurea
CID 122153061
2-(4-chloro-2-nitroanilino)ethyl-ethylazanium
CID 3267348
4-chloro-N-(3-methoxypropyl)-2-nitroaniline
CID 43089839
N-[3-(4-chloro-2-nitroanilino)propyl]-1-phenylmethanesulfonamide
CID 2883672
4-chloro-N-(3-methylsulfinylpropyl)-2-nitroaniline;ethane
CID 144946226
2-(4-chloro-5-fluoro-2-nitroanilino)-N-ethylethanesulfonamide
CID 106337969

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2-nitroanilino)-N-methylethanesulfonamide?
The IUPAC name of 2-(4-chloro-2-nitroanilino)-N-methylethanesulfonamide (CID 103081288) is 2-(4-chloro-2-nitroanilino)-N-methylethanesulfonamide.
What is the SMILES notation for 2-(4-chloro-2-nitroanilino)-N-methylethanesulfonamide?
The canonical SMILES for 2-(4-chloro-2-nitroanilino)-N-methylethanesulfonamide is CNS(=O)(=O)CCNc1ccc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of 2-(4-chloro-2-nitroanilino)-N-methylethanesulfonamide?
The InChIKey is KENDRUPKNJVJJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClN3O4S/c1-11-18(16,17)5-4-12-8-3-2-7(10)6-9(8)13(14)15/h2-3,6,11-12H,4-5H2,1H3.
What are the key properties of 2-(4-chloro-2-nitroanilino)-N-methylethanesulfonamide?
2-(4-chloro-2-nitroanilino)-N-methylethanesulfonamide has a molecular weight of 293.73 g/mol, XLogP of 1.21, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2-nitroanilino)-N-methylethanesulfonamide is sourced from PubChem (CID 103081288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).