N-[1-(4-chlorophenyl)ethyl]-4-methylsulfonyl-2-nitroaniline

C15H15ClN2O4S — CID 51160194

IUPACN-[1-(4-chlorophenyl)ethyl]-4-methylsulfonyl-2-nitroaniline
SMILESCC(Nc1ccc(S(C)(=O)=O)cc1[N+](=O)[O-])c1ccc(Cl)cc1
InChIInChI=1S/C15H15ClN2O4S/c1-10(11-3-5-12(16)6-4-11)17-14-8-7-13(23(2,21)22)9-15(14)18(19)20/h3-10,17H,1-2H3
InChIKeyWKTXVFKJABQANH-UHFFFAOYSA-N
MW354.82 g/mol
LogP3.82
Rot. Bonds5

About N-[1-(4-chlorophenyl)ethyl]-4-methylsulfonyl-2-nitroaniline

N-[1-(4-chlorophenyl)ethyl]-4-methylsulfonyl-2-nitroaniline (PubChem CID 51160194) has the molecular formula C15H15ClN2O4S and a molecular weight of 354.82 g/mol. Its IUPAC name is N-[1-(4-chlorophenyl)ethyl]-4-methylsulfonyl-2-nitroaniline.

Molecular Properties

Compound NameN-[1-(4-chlorophenyl)ethyl]-4-methylsulfonyl-2-nitroaniline
PubChem CID51160194
Molecular FormulaC15H15ClN2O4S
Molecular Weight354.82 g/mol
Exact Mass354.04
IUPAC NameN-[1-(4-chlorophenyl)ethyl]-4-methylsulfonyl-2-nitroaniline
SMILESCC(Nc1ccc(S(C)(=O)=O)cc1[N+](=O)[O-])c1ccc(Cl)cc1
InChIInChI=1S/C15H15ClN2O4S/c1-10(11-3-5-12(16)6-4-11)17-14-8-7-13(23(2,21)22)9-15(14)18(19)20/h3-10,17H,1-2H3
InChIKeyWKTXVFKJABQANH-UHFFFAOYSA-N
XLogP3.82
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.82
LogP ≤ 53.82
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-[(1S)-1-(3,4-difluorophenyl)ethyl]-4-methylsulfonyl-2-nitroaniline
CID 9107653
N-[1-(4-chlorophenyl)ethyl]-4-methyl-2-nitroaniline
CID 43718670
N-[(1S)-1-[4-(2-methylimidazol-1-yl)phenyl]ethyl]-4-methylsulfonyl-2-nitroaniline
CID 96533856
(2R)-2-(4-methylsulfonyl-2-nitroanilino)propanoic acid
CID 120964419
N-[2-(4-chlorophenoxy)ethyl]-4-methylsulfonyl-2-nitroaniline
CID 40677192
4-[[(1R)-1-(3,4-difluorophenyl)ethyl]amino]-N,N-diethyl-3-nitrobenzenesulfonamide
CID 9107680
N-tert-butyl-3-nitro-4-[[(1R)-1-phenylethyl]amino]benzenesulfonamide
CID 9186383
4-[1-(3-fluoro-4-methylphenyl)ethylamino]-N-methyl-3-nitrobenzenesulfonamide
CID 133350404
(4-methylsulfonyl-2-nitrophenyl)hydrazine
CID 3986701
2-fluoro-N-[1-(4-fluorophenyl)ethyl]-5-methylsulfonylaniline
CID 43717680
N-[1-(4-aminophenyl)ethyl]-5-chloro-2-nitroaniline
CID 116650602
N-(4-methoxybutan-2-yl)-4-methylsulfonyl-2-nitroaniline
CID 62733285

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-chlorophenyl)ethyl]-4-methylsulfonyl-2-nitroaniline?
The IUPAC name of N-[1-(4-chlorophenyl)ethyl]-4-methylsulfonyl-2-nitroaniline (CID 51160194) is N-[1-(4-chlorophenyl)ethyl]-4-methylsulfonyl-2-nitroaniline.
What is the SMILES notation for N-[1-(4-chlorophenyl)ethyl]-4-methylsulfonyl-2-nitroaniline?
The canonical SMILES for N-[1-(4-chlorophenyl)ethyl]-4-methylsulfonyl-2-nitroaniline is CC(Nc1ccc(S(C)(=O)=O)cc1[N+](=O)[O-])c1ccc(Cl)cc1.
What is the InChIKey of N-[1-(4-chlorophenyl)ethyl]-4-methylsulfonyl-2-nitroaniline?
The InChIKey is WKTXVFKJABQANH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN2O4S/c1-10(11-3-5-12(16)6-4-11)17-14-8-7-13(23(2,21)22)9-15(14)18(19)20/h3-10,17H,1-2H3.
What are the key properties of N-[1-(4-chlorophenyl)ethyl]-4-methylsulfonyl-2-nitroaniline?
N-[1-(4-chlorophenyl)ethyl]-4-methylsulfonyl-2-nitroaniline has a molecular weight of 354.82 g/mol, XLogP of 3.82, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-chlorophenyl)ethyl]-4-methylsulfonyl-2-nitroaniline is sourced from PubChem (CID 51160194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).