2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)-N-[(S)-(4-methylphenyl)-phenylmethyl]acetamide

C30H29BrN2O4S — CID 94862181

IUPAC2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)-N-[(S)-(4-methylphenyl)-phenylmethyl]acetamide
SMILESCCOc1ccc(N(CC(=O)N[C@@H](c2ccccc2)c2ccc(C)cc2)S(=O)(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C30H29BrN2O4S/c1-3-37-27-17-15-26(16-18-27)33(38(35,36)28-19-13-25(31)14-20-28)21-29(34)32-30(23-7-5-4-6-8-23)24-11-9-22(2)10-12-24/h4-20,30H,3,21H2,1-2H3,(H,32,34)/t30-/m0/s1
InChIKeyPJCRGVLELFIWKI-PMERELPUSA-N
MW593.54 g/mol
LogP6.26
Rot. Bonds10

About 2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)-N-[(S)-(4-methylphenyl)-phenylmethyl]acetamide

2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)-N-[(S)-(4-methylphenyl)-phenylmethyl]acetamide (PubChem CID 94862181) has the molecular formula C30H29BrN2O4S and a molecular weight of 593.54 g/mol. Its IUPAC name is 2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)-N-[(S)-(4-methylphenyl)-phenylmethyl]acetamide.

Molecular Properties

Compound Name2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)-N-[(S)-(4-methylphenyl)-phenylmethyl]acetamide
PubChem CID94862181
Molecular FormulaC30H29BrN2O4S
Molecular Weight593.54 g/mol
Exact Mass592.10
IUPAC Name2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)-N-[(S)-(4-methylphenyl)-phenylmethyl]acetamide
SMILESCCOc1ccc(N(CC(=O)N[C@@H](c2ccccc2)c2ccc(C)cc2)S(=O)(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C30H29BrN2O4S/c1-3-37-27-17-15-26(16-18-27)33(38(35,36)28-19-13-25(31)14-20-28)21-29(34)32-30(23-7-5-4-6-8-23)24-11-9-22(2)10-12-24/h4-20,30H,3,21H2,1-2H3,(H,32,34)/t30-/m0/s1
InChIKeyPJCRGVLELFIWKI-PMERELPUSA-N
XLogP6.26
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.54
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)-N-[(S)-(4-methylphenyl)-phenylmethyl]acetamide 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-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)-N-[(4-methylphenyl)-phenylmethyl]acetamide
CID 132624045
2-[N-(benzenesulfonyl)-4-bromoanilino]-N-[(1S)-1-(4-ethoxyphenyl)ethyl]acetamide
CID 30304216
2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)-N-[(R)-(2-methylphenyl)-phenylmethyl]acetamide
CID 94863984
2-[N-(benzenesulfonyl)-4-ethoxyanilino]-N-[(R)-(2-methylphenyl)-phenylmethyl]acetamide
CID 30304449
2-[N-(benzenesulfonyl)-4-methylanilino]-N-[(1R)-1-(4-ethoxyphenyl)ethyl]acetamide
CID 28631808
N-[(R)-(4-methylphenyl)-phenylmethyl]-2-(N-(4-methylphenyl)sulfonylanilino)acetamide
CID 30305747
N-[1-(4-ethoxyphenyl)ethyl]-2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetamide
CID 43875282
N-benzhydryl-2-(N-(4-methylphenyl)sulfonylanilino)acetamide
CID 44777661
2-[N-(benzenesulfonyl)-4-ethoxyanilino]-N-[(1R)-1-(4-methylphenyl)propyl]acetamide
CID 30304440
2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)-N-(3-methyl-1-phenylbutyl)acetamide
CID 43902437
2-[N-(benzenesulfonyl)anilino]-N-[(S)-(4-methylphenyl)-phenylmethyl]acetamide
CID 30303573
2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)-N-[(R)-(2-methylphenyl)-phenylmethyl]acetamide
CID 99949202

Frequently Asked Questions

What is the IUPAC name of 2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)-N-[(S)-(4-methylphenyl)-phenylmethyl]acetamide?
The IUPAC name of 2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)-N-[(S)-(4-methylphenyl)-phenylmethyl]acetamide (CID 94862181) is 2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)-N-[(S)-(4-methylphenyl)-phenylmethyl]acetamide.
What is the SMILES notation for 2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)-N-[(S)-(4-methylphenyl)-phenylmethyl]acetamide?
The canonical SMILES for 2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)-N-[(S)-(4-methylphenyl)-phenylmethyl]acetamide is CCOc1ccc(N(CC(=O)N[C@@H](c2ccccc2)c2ccc(C)cc2)S(=O)(=O)c2ccc(Br)cc2)cc1.
What is the InChIKey of 2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)-N-[(S)-(4-methylphenyl)-phenylmethyl]acetamide?
The InChIKey is PJCRGVLELFIWKI-PMERELPUSA-N. The full InChI is InChI=1S/C30H29BrN2O4S/c1-3-37-27-17-15-26(16-18-27)33(38(35,36)28-19-13-25(31)14-20-28)21-29(34)32-30(23-7-5-4-6-8-23)24-11-9-22(2)10-12-24/h4-20,30H,3,21H2,1-2H3,(H,32,34)/t30-/m0/s1.
What are the key properties of 2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)-N-[(S)-(4-methylphenyl)-phenylmethyl]acetamide?
2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)-N-[(S)-(4-methylphenyl)-phenylmethyl]acetamide has a molecular weight of 593.54 g/mol, XLogP of 6.26, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)-N-[(S)-(4-methylphenyl)-phenylmethyl]acetamide is sourced from PubChem (CID 94862181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).