2-[(2-chloro-6-nitrophenyl)methylsulfonyl]aniline

C13H11ClN2O4S — CID 63747540

IUPAC2-[(2-chloro-6-nitrophenyl)methylsulfonyl]aniline
SMILESNc1ccccc1S(=O)(=O)Cc1c(Cl)cccc1[N+](=O)[O-]
InChIInChI=1S/C13H11ClN2O4S/c14-10-4-3-6-12(16(17)18)9(10)8-21(19,20)13-7-2-1-5-11(13)15/h1-7H,8,15H2
InChIKeyLMZKHRZNSFHQFF-UHFFFAOYSA-N
MW326.76 g/mol
LogP2.80
Rot. Bonds4

About 2-[(2-chloro-6-nitrophenyl)methylsulfonyl]aniline

2-[(2-chloro-6-nitrophenyl)methylsulfonyl]aniline (PubChem CID 63747540) has the molecular formula C13H11ClN2O4S and a molecular weight of 326.76 g/mol. Its IUPAC name is 2-[(2-chloro-6-nitrophenyl)methylsulfonyl]aniline.

Molecular Properties

Compound Name2-[(2-chloro-6-nitrophenyl)methylsulfonyl]aniline
PubChem CID63747540
Molecular FormulaC13H11ClN2O4S
Molecular Weight326.76 g/mol
Exact Mass326.01
IUPAC Name2-[(2-chloro-6-nitrophenyl)methylsulfonyl]aniline
SMILESNc1ccccc1S(=O)(=O)Cc1c(Cl)cccc1[N+](=O)[O-]
InChIInChI=1S/C13H11ClN2O4S/c14-10-4-3-6-12(16(17)18)9(10)8-21(19,20)13-7-2-1-5-11(13)15/h1-7H,8,15H2
InChIKeyLMZKHRZNSFHQFF-UHFFFAOYSA-N
XLogP2.80
TPSA103.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.76
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[(2-chloro-6-nitrophenyl)methylsulfonyl]aniline 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

2-(benzenesulfonylmethyl)-1-chloro-3-nitrobenzene
CID 13256980
1-chloro-2-[(4-fluorophenyl)sulfonylmethyl]-3-nitrobenzene
CID 64717747
4-[(2-chloro-6-nitrophenyl)methylsulfonyl]butan-2-amine
CID 81194325
1-[(2-chloro-6-nitrophenyl)methylsulfonyl]butan-2-amine
CID 81195283
3-[(2-chloro-6-nitrophenyl)methylsulfonyl]butan-1-amine
CID 81194712
1-(2-chloro-6-nitrophenyl)-2-methylpropan-2-amine
CID 65015630
4-chloro-2-[(2,6-dichlorophenyl)methylsulfonyl]aniline
CID 81180514
(2-chloro-6-nitrophenyl)methylhydrazine
CID 63746619
2-(bromomethylsulfonyl)-1-chloro-3-nitrobenzene
CID 89156894
1-[(2-chloro-6-fluorophenyl)methyl]-4-(2-nitrophenyl)sulfonylpiperazine
CID 8746594
N-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-2-nitrobenzenesulfonamide
CID 18080162
2-[(4-bromophenyl)sulfonylmethyl]-3-chloroaniline
CID 55241680

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-6-nitrophenyl)methylsulfonyl]aniline?
The IUPAC name of 2-[(2-chloro-6-nitrophenyl)methylsulfonyl]aniline (CID 63747540) is 2-[(2-chloro-6-nitrophenyl)methylsulfonyl]aniline.
What is the SMILES notation for 2-[(2-chloro-6-nitrophenyl)methylsulfonyl]aniline?
The canonical SMILES for 2-[(2-chloro-6-nitrophenyl)methylsulfonyl]aniline is Nc1ccccc1S(=O)(=O)Cc1c(Cl)cccc1[N+](=O)[O-].
What is the InChIKey of 2-[(2-chloro-6-nitrophenyl)methylsulfonyl]aniline?
The InChIKey is LMZKHRZNSFHQFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN2O4S/c14-10-4-3-6-12(16(17)18)9(10)8-21(19,20)13-7-2-1-5-11(13)15/h1-7H,8,15H2.
What are the key properties of 2-[(2-chloro-6-nitrophenyl)methylsulfonyl]aniline?
2-[(2-chloro-6-nitrophenyl)methylsulfonyl]aniline has a molecular weight of 326.76 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-6-nitrophenyl)methylsulfonyl]aniline is sourced from PubChem (CID 63747540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).