N-[(2-chloro-4-nitrophenyl)methyl]-4-ethylsulfonylaniline

C15H15ClN2O4S — CID 133462501

IUPACN-[(2-chloro-4-nitrophenyl)methyl]-4-ethylsulfonylaniline
SMILESCCS(=O)(=O)c1ccc(NCc2ccc([N+](=O)[O-])cc2Cl)cc1
InChIInChI=1S/C15H15ClN2O4S/c1-2-23(21,22)14-7-4-12(5-8-14)17-10-11-3-6-13(18(19)20)9-15(11)16/h3-9,17H,2,10H2,1H3
InChIKeyLWLWPIMMSWMWJM-UHFFFAOYSA-N
MW354.82 g/mol
LogP3.65
Rot. Bonds6

About N-[(2-chloro-4-nitrophenyl)methyl]-4-ethylsulfonylaniline

N-[(2-chloro-4-nitrophenyl)methyl]-4-ethylsulfonylaniline (PubChem CID 133462501) has the molecular formula C15H15ClN2O4S and a molecular weight of 354.82 g/mol. Its IUPAC name is N-[(2-chloro-4-nitrophenyl)methyl]-4-ethylsulfonylaniline.

Molecular Properties

Compound NameN-[(2-chloro-4-nitrophenyl)methyl]-4-ethylsulfonylaniline
PubChem CID133462501
Molecular FormulaC15H15ClN2O4S
Molecular Weight354.82 g/mol
Exact Mass354.04
IUPAC NameN-[(2-chloro-4-nitrophenyl)methyl]-4-ethylsulfonylaniline
SMILESCCS(=O)(=O)c1ccc(NCc2ccc([N+](=O)[O-])cc2Cl)cc1
InChIInChI=1S/C15H15ClN2O4S/c1-2-23(21,22)14-7-4-12(5-8-14)17-10-11-3-6-13(18(19)20)9-15(11)16/h3-9,17H,2,10H2,1H3
InChIKeyLWLWPIMMSWMWJM-UHFFFAOYSA-N
XLogP3.65
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.82
LogP ≤ 53.65
H-Bond Donors ≤ 51
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

N-[(2-chloro-4-nitrophenyl)methyl]-2,6-dimethylaniline
CID 62332093
1-(2-chloro-4-nitrophenyl)-N-methoxymethanamine
CID 64973951
4-chloro-N-[(2,4-dinitrophenyl)methyl]aniline
CID 66221122
N-[(2-bromo-4-nitrophenyl)methyl]-4-chloroaniline
CID 60791048
1-(2-chloro-4-nitrophenyl)-N-ethoxymethanamine
CID 64974333
1-(benzenesulfonylmethyl)-2-chloro-4-nitrobenzene
CID 13256956
4-[(2-chloro-5-nitrophenyl)methylamino]benzonitrile
CID 43462279
2,6-dibromo-N-[(2-chloro-4-nitrophenyl)methyl]-4-methylaniline
CID 63488167
N-[(2-chloro-4-nitrophenyl)methyl]-2,4,4-trimethylpentan-2-amine
CID 63491389
3,4-dichloro-N-[(2-methoxy-5-nitrophenyl)methyl]aniline
CID 43212554
2-bromo-N-[(2-chloro-4-nitrophenyl)methyl]-4-methylaniline
CID 63490140
2-[(2-chloro-4-nitrophenyl)methylamino]-2-ethylbutan-1-ol
CID 55082634

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-4-nitrophenyl)methyl]-4-ethylsulfonylaniline?
The IUPAC name of N-[(2-chloro-4-nitrophenyl)methyl]-4-ethylsulfonylaniline (CID 133462501) is N-[(2-chloro-4-nitrophenyl)methyl]-4-ethylsulfonylaniline.
What is the SMILES notation for N-[(2-chloro-4-nitrophenyl)methyl]-4-ethylsulfonylaniline?
The canonical SMILES for N-[(2-chloro-4-nitrophenyl)methyl]-4-ethylsulfonylaniline is CCS(=O)(=O)c1ccc(NCc2ccc([N+](=O)[O-])cc2Cl)cc1.
What is the InChIKey of N-[(2-chloro-4-nitrophenyl)methyl]-4-ethylsulfonylaniline?
The InChIKey is LWLWPIMMSWMWJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN2O4S/c1-2-23(21,22)14-7-4-12(5-8-14)17-10-11-3-6-13(18(19)20)9-15(11)16/h3-9,17H,2,10H2,1H3.
What are the key properties of N-[(2-chloro-4-nitrophenyl)methyl]-4-ethylsulfonylaniline?
N-[(2-chloro-4-nitrophenyl)methyl]-4-ethylsulfonylaniline has a molecular weight of 354.82 g/mol, XLogP of 3.65, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-4-nitrophenyl)methyl]-4-ethylsulfonylaniline is sourced from PubChem (CID 133462501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).