1-[1-chloro-2-(4-nitrophenyl)sulfonylethyl]-4-methylbenzene

C15H14ClNO4S — CID 135032476

IUPAC1-[1-chloro-2-(4-nitrophenyl)sulfonylethyl]-4-methylbenzene
SMILESCc1ccc(C(Cl)CS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C15H14ClNO4S/c1-11-2-4-12(5-3-11)15(16)10-22(20,21)14-8-6-13(7-9-14)17(18)19/h2-9,15H,10H2,1H3
InChIKeyGFFALQSOHGZJKU-UHFFFAOYSA-N
MW339.80 g/mol
LogP3.66
Rot. Bonds5

About 1-[1-chloro-2-(4-nitrophenyl)sulfonylethyl]-4-methylbenzene

1-[1-chloro-2-(4-nitrophenyl)sulfonylethyl]-4-methylbenzene (PubChem CID 135032476) has the molecular formula C15H14ClNO4S and a molecular weight of 339.80 g/mol. Its IUPAC name is 1-[1-chloro-2-(4-nitrophenyl)sulfonylethyl]-4-methylbenzene.

Molecular Properties

Compound Name1-[1-chloro-2-(4-nitrophenyl)sulfonylethyl]-4-methylbenzene
PubChem CID135032476
Molecular FormulaC15H14ClNO4S
Molecular Weight339.80 g/mol
Exact Mass339.03
IUPAC Name1-[1-chloro-2-(4-nitrophenyl)sulfonylethyl]-4-methylbenzene
SMILESCc1ccc(C(Cl)CS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C15H14ClNO4S/c1-11-2-4-12(5-3-11)15(16)10-22(20,21)14-8-6-13(7-9-14)17(18)19/h2-9,15H,10H2,1H3
InChIKeyGFFALQSOHGZJKU-UHFFFAOYSA-N
XLogP3.66
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.80
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-[1-chloro-2-(4-nitrophenyl)sulfonylethyl]-4-methylbenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(2R)-2-chloro-2-(4-nitrophenyl)ethyl]-4-methylbenzenesulfonamide
CID 135062464
1-methyl-4-[(4-nitrophenyl)methylsulfonyl]benzene
CID 800082
1-(3-bromo-2-methylpropyl)sulfonyl-4-nitrobenzene
CID 64995799
1-methyl-4-nitrobenzene;hydrofluoride
CID 174946488
1-(4-methylphenyl)-2-(4-nitrophenyl)sulfonylethanone
CID 10969213
N-[1-(4-methylphenyl)ethyl]-4-nitrobenzenesulfonamide
CID 19680825
1-(2-chloro-5-methoxypent-3-ynyl)sulfonyl-4-nitrobenzene
CID 12836461
1-[1-chloro-2-[2-chloro-2-(4-nitrophenyl)ethoxy]ethyl]-4-nitrobenzene
CID 121005161
1-methyl-4-nitrobenzene;molecular nitrogen
CID 175124528
1-(1-chloro-3-methoxypropyl)-4-nitrobenzene
CID 23269240
1-(4-nitrophenyl)sulfonylpentan-2-amine
CID 64645710
1-(2-chloro-5-methoxyhex-3-ynyl)sulfonyl-4-nitrobenzene
CID 12836463

Frequently Asked Questions

What is the IUPAC name of 1-[1-chloro-2-(4-nitrophenyl)sulfonylethyl]-4-methylbenzene?
The IUPAC name of 1-[1-chloro-2-(4-nitrophenyl)sulfonylethyl]-4-methylbenzene (CID 135032476) is 1-[1-chloro-2-(4-nitrophenyl)sulfonylethyl]-4-methylbenzene.
What is the SMILES notation for 1-[1-chloro-2-(4-nitrophenyl)sulfonylethyl]-4-methylbenzene?
The canonical SMILES for 1-[1-chloro-2-(4-nitrophenyl)sulfonylethyl]-4-methylbenzene is Cc1ccc(C(Cl)CS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 1-[1-chloro-2-(4-nitrophenyl)sulfonylethyl]-4-methylbenzene?
The InChIKey is GFFALQSOHGZJKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClNO4S/c1-11-2-4-12(5-3-11)15(16)10-22(20,21)14-8-6-13(7-9-14)17(18)19/h2-9,15H,10H2,1H3.
What are the key properties of 1-[1-chloro-2-(4-nitrophenyl)sulfonylethyl]-4-methylbenzene?
1-[1-chloro-2-(4-nitrophenyl)sulfonylethyl]-4-methylbenzene has a molecular weight of 339.80 g/mol, XLogP of 3.66, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-chloro-2-(4-nitrophenyl)sulfonylethyl]-4-methylbenzene is sourced from PubChem (CID 135032476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).