N-(4-aminophenyl)-4-[(2-methylsulfonylethylamino)methyl]benzamide

C17H21N3O3S — CID 90104457

IUPACN-(4-aminophenyl)-4-[(2-methylsulfonylethylamino)methyl]benzamide
SMILESCS(=O)(=O)CCNCc1ccc(C(=O)Nc2ccc(N)cc2)cc1
InChIInChI=1S/C17H21N3O3S/c1-24(22,23)11-10-19-12-13-2-4-14(5-3-13)17(21)20-16-8-6-15(18)7-9-16/h2-9,19H,10-12,18H2,1H3,(H,20,21)
InChIKeyHEGFYMNRKREOJK-UHFFFAOYSA-N
MW347.44 g/mol
LogP1.66
Rot. Bonds7

About N-(4-aminophenyl)-4-[(2-methylsulfonylethylamino)methyl]benzamide

N-(4-aminophenyl)-4-[(2-methylsulfonylethylamino)methyl]benzamide (PubChem CID 90104457) has the molecular formula C17H21N3O3S and a molecular weight of 347.44 g/mol. Its IUPAC name is N-(4-aminophenyl)-4-[(2-methylsulfonylethylamino)methyl]benzamide.

Molecular Properties

Compound NameN-(4-aminophenyl)-4-[(2-methylsulfonylethylamino)methyl]benzamide
PubChem CID90104457
Molecular FormulaC17H21N3O3S
Molecular Weight347.44 g/mol
Exact Mass347.13
IUPAC NameN-(4-aminophenyl)-4-[(2-methylsulfonylethylamino)methyl]benzamide
SMILESCS(=O)(=O)CCNCc1ccc(C(=O)Nc2ccc(N)cc2)cc1
InChIInChI=1S/C17H21N3O3S/c1-24(22,23)11-10-19-12-13-2-4-14(5-3-13)17(21)20-16-8-6-15(18)7-9-16/h2-9,19H,10-12,18H2,1H3,(H,20,21)
InChIKeyHEGFYMNRKREOJK-UHFFFAOYSA-N
XLogP1.66
TPSA101.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 51.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze N-(4-aminophenyl)-4-[(2-methylsulfonylethylamino)methyl]benzamide 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

4-(aminomethyl)-N-(4-aminophenyl)benzamide
CID 90103909
4-amino-N-(4-aminophenyl)benzamide;ethanamine
CID 19078068
2-[(4-aminophenyl)methylamino]ethanesulfonic acid
CID 21407783
4-amino-N-[4-[2-(methylamino)-2-oxoethyl]phenyl]benzamide
CID 43707293
2-[4-[(4-aminobenzoyl)amino]phenyl]sulfonylethanesulfonic acid
CID 11257609
4-N-[4-(2-aminoethyl)phenyl]-1-N-[2-(4-aminophenyl)ethyl]benzene-1,4-dicarboxamide
CID 170362896
N-(4-aminophenyl)-4-[(4-methylpiperazin-1-yl)methyl]benzamide
CID 84614037
N-[(4-aminophenyl)methyl]-4-methylsulfonylbenzamide
CID 60892970
4-amino-N-(4-hydroxyphenyl)benzamide;N-methylmethanamine;propane
CID 145495797
4-amino-N-[[4-(methanesulfonamido)phenyl]carbamoyl]benzamide
CID 108875346
4-N-(2-methylsulfonylethyl)benzene-1,4-diamine
CID 23104459
N-[4-(ethylaminomethyl)phenyl]pyridine-4-carboxamide
CID 106910118

Frequently Asked Questions

What is the IUPAC name of N-(4-aminophenyl)-4-[(2-methylsulfonylethylamino)methyl]benzamide?
The IUPAC name of N-(4-aminophenyl)-4-[(2-methylsulfonylethylamino)methyl]benzamide (CID 90104457) is N-(4-aminophenyl)-4-[(2-methylsulfonylethylamino)methyl]benzamide.
What is the SMILES notation for N-(4-aminophenyl)-4-[(2-methylsulfonylethylamino)methyl]benzamide?
The canonical SMILES for N-(4-aminophenyl)-4-[(2-methylsulfonylethylamino)methyl]benzamide is CS(=O)(=O)CCNCc1ccc(C(=O)Nc2ccc(N)cc2)cc1.
What is the InChIKey of N-(4-aminophenyl)-4-[(2-methylsulfonylethylamino)methyl]benzamide?
The InChIKey is HEGFYMNRKREOJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3S/c1-24(22,23)11-10-19-12-13-2-4-14(5-3-13)17(21)20-16-8-6-15(18)7-9-16/h2-9,19H,10-12,18H2,1H3,(H,20,21).
What are the key properties of N-(4-aminophenyl)-4-[(2-methylsulfonylethylamino)methyl]benzamide?
N-(4-aminophenyl)-4-[(2-methylsulfonylethylamino)methyl]benzamide has a molecular weight of 347.44 g/mol, XLogP of 1.66, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-aminophenyl)-4-[(2-methylsulfonylethylamino)methyl]benzamide is sourced from PubChem (CID 90104457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).