N-[2-(4-bromo-3-methylanilino)ethyl]-4-methylbenzenesulfonamide

C16H19BrN2O2S — CID 4783140

IUPACN-[2-(4-bromo-3-methylanilino)ethyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCNc2ccc(Br)c(C)c2)cc1
InChIInChI=1S/C16H19BrN2O2S/c1-12-3-6-15(7-4-12)22(20,21)19-10-9-18-14-5-8-16(17)13(2)11-14/h3-8,11,18-19H,9-10H2,1-2H3
InChIKeyKMYYOUHMJURULX-UHFFFAOYSA-N
MW383.31 g/mol
LogP3.46
Rot. Bonds6

About N-[2-(4-bromo-3-methylanilino)ethyl]-4-methylbenzenesulfonamide

N-[2-(4-bromo-3-methylanilino)ethyl]-4-methylbenzenesulfonamide (PubChem CID 4783140) has the molecular formula C16H19BrN2O2S and a molecular weight of 383.31 g/mol. Its IUPAC name is N-[2-(4-bromo-3-methylanilino)ethyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(4-bromo-3-methylanilino)ethyl]-4-methylbenzenesulfonamide
PubChem CID4783140
Molecular FormulaC16H19BrN2O2S
Molecular Weight383.31 g/mol
Exact Mass382.04
IUPAC NameN-[2-(4-bromo-3-methylanilino)ethyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCNc2ccc(Br)c(C)c2)cc1
InChIInChI=1S/C16H19BrN2O2S/c1-12-3-6-15(7-4-12)22(20,21)19-10-9-18-14-5-8-16(17)13(2)11-14/h3-8,11,18-19H,9-10H2,1-2H3
InChIKeyKMYYOUHMJURULX-UHFFFAOYSA-N
XLogP3.46
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.31
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[2-(4-bromo-3-methylanilino)ethyl]-4-methylbenzenesulfonamide 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-(2-bromophenyl)-4-ethyl-3-(piperidin-4-ylamino)benzenesulfonamide
CID 49863099
N-(4-bromophenyl)-2-[(4-methylphenyl)sulfonyl-(2-phenylethyl)amino]acetamide
CID 1141992
N-(4-Bromo-3-methylphenyl)-2-[N-(2,3-dimethylphenyl)benzenesulfonamido]acetamide
CID 1321083
(E)-N-(4-bromo-2-fluorophenyl)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enamide
CID 2087148
N-(4-bromo-3-methylphenyl)-4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-4-oxobutanamide
CID 25161831
2-(4-bromoanilino)-N-[(4-sulfamoylphenyl)methyl]acetamide
CID 46809714
N-(2-bromophenyl)-4-methyl-3-[(1-methylpiperidin-4-yl)amino]benzenesulfonamide
CID 49863189
N-{2-[(3-methylphenyl)amino]cyclohexyl}benzenesulfonamide
CID 12261418
4-Bromo-N-{2-[4-(dimethylamino)phenyl]-2-(pyrrolidin-1-YL)ethyl}benzene-1-sulfonamide
CID 16028321
N-([(4-bromo-3-methylphenyl)amino]carbonyl)-4-methylbenzenesulfonamide
CID 2375417
2-{4-bromo[(4-methylphenyl)sulfonyl]anilino}-N-methylacetamide
CID 1098063
N-(4-bromophenyl)-3-[(4-methylphenyl)sulfonylamino]propanamide
CID 9341195

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-bromo-3-methylanilino)ethyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[2-(4-bromo-3-methylanilino)ethyl]-4-methylbenzenesulfonamide (CID 4783140) is N-[2-(4-bromo-3-methylanilino)ethyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[2-(4-bromo-3-methylanilino)ethyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[2-(4-bromo-3-methylanilino)ethyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NCCNc2ccc(Br)c(C)c2)cc1.
What is the InChIKey of N-[2-(4-bromo-3-methylanilino)ethyl]-4-methylbenzenesulfonamide?
The InChIKey is KMYYOUHMJURULX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN2O2S/c1-12-3-6-15(7-4-12)22(20,21)19-10-9-18-14-5-8-16(17)13(2)11-14/h3-8,11,18-19H,9-10H2,1-2H3.
What are the key properties of N-[2-(4-bromo-3-methylanilino)ethyl]-4-methylbenzenesulfonamide?
N-[2-(4-bromo-3-methylanilino)ethyl]-4-methylbenzenesulfonamide has a molecular weight of 383.31 g/mol, XLogP of 3.46, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-bromo-3-methylanilino)ethyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 4783140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).