N-[(3-aminophenyl)methyl]-2-chlorobenzenesulfonamide

C13H13ClN2O2S — CID 43593530

IUPACN-[(3-aminophenyl)methyl]-2-chlorobenzenesulfonamide
SMILESNc1cccc(CNS(=O)(=O)c2ccccc2Cl)c1
InChIInChI=1S/C13H13ClN2O2S/c14-12-6-1-2-7-13(12)19(17,18)16-9-10-4-3-5-11(15)8-10/h1-8,16H,9,15H2
InChIKeyOBQLKCIWVMRSQH-UHFFFAOYSA-N
MW296.78 g/mol
LogP2.40
Rot. Bonds4

About N-[(3-aminophenyl)methyl]-2-chlorobenzenesulfonamide

N-[(3-aminophenyl)methyl]-2-chlorobenzenesulfonamide (PubChem CID 43593530) has the molecular formula C13H13ClN2O2S and a molecular weight of 296.78 g/mol. Its IUPAC name is N-[(3-aminophenyl)methyl]-2-chlorobenzenesulfonamide.

Molecular Properties

Compound NameN-[(3-aminophenyl)methyl]-2-chlorobenzenesulfonamide
PubChem CID43593530
Molecular FormulaC13H13ClN2O2S
Molecular Weight296.78 g/mol
Exact Mass296.04
IUPAC NameN-[(3-aminophenyl)methyl]-2-chlorobenzenesulfonamide
SMILESNc1cccc(CNS(=O)(=O)c2ccccc2Cl)c1
InChIInChI=1S/C13H13ClN2O2S/c14-12-6-1-2-7-13(12)19(17,18)16-9-10-4-3-5-11(15)8-10/h1-8,16H,9,15H2
InChIKeyOBQLKCIWVMRSQH-UHFFFAOYSA-N
XLogP2.40
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.78
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-[(3-aminophenyl)methyl]-2-chloro-5-fluorobenzenesulfonamide
CID 75509038
N-[(3-aminophenyl)methyl]-2,4,6-trichlorobenzenesulfonamide
CID 43593561
N-[(3-aminophenyl)methyl]-5-hydroxynaphthalene-1-sulfonamide
CID 10149841
N-(3-aminophenyl)-2-chlorobenzenesulfonamide
CID 39382570
N-[(4-bromophenyl)methyl]-2-chlorobenzenesulfonamide
CID 61401064
2-chloro-N-[(1-methylpyrrol-3-yl)methyl]benzenesulfonamide
CID 110782630
N-[(3-aminophenyl)methyl]-4-bromo-2-fluorobenzenesulfonamide
CID 116527253
2-chloro-N-[[4-(methoxymethyl)phenyl]methyl]benzenesulfonamide
CID 34263580
2-amino-5-chloro-N-[(3-chlorophenyl)methyl]benzenesulfonamide
CID 61108918
5-amino-N-[(3-chlorophenyl)methyl]-2,4-difluorobenzenesulfonamide
CID 61109676
N-[(4-aminophenyl)methyl]-2,5-dichlorobenzenesulfonamide
CID 43604538
4-amino-3-N-benzyl-6-chlorobenzene-1,3-disulfonamide
CID 2817713

Frequently Asked Questions

What is the IUPAC name of N-[(3-aminophenyl)methyl]-2-chlorobenzenesulfonamide?
The IUPAC name of N-[(3-aminophenyl)methyl]-2-chlorobenzenesulfonamide (CID 43593530) is N-[(3-aminophenyl)methyl]-2-chlorobenzenesulfonamide.
What is the SMILES notation for N-[(3-aminophenyl)methyl]-2-chlorobenzenesulfonamide?
The canonical SMILES for N-[(3-aminophenyl)methyl]-2-chlorobenzenesulfonamide is Nc1cccc(CNS(=O)(=O)c2ccccc2Cl)c1.
What is the InChIKey of N-[(3-aminophenyl)methyl]-2-chlorobenzenesulfonamide?
The InChIKey is OBQLKCIWVMRSQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O2S/c14-12-6-1-2-7-13(12)19(17,18)16-9-10-4-3-5-11(15)8-10/h1-8,16H,9,15H2.
What are the key properties of N-[(3-aminophenyl)methyl]-2-chlorobenzenesulfonamide?
N-[(3-aminophenyl)methyl]-2-chlorobenzenesulfonamide has a molecular weight of 296.78 g/mol, XLogP of 2.40, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-aminophenyl)methyl]-2-chlorobenzenesulfonamide is sourced from PubChem (CID 43593530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).