2-[[2-[N-(benzenesulfonyl)-3-bromoanilino]acetyl]-(2-phenylethyl)amino]-N-propan-2-ylbutanamide

C29H34BrN3O4S — CID 132750519

IUPAC2-[[2-[N-(benzenesulfonyl)-3-bromoanilino]acetyl]-(2-phenylethyl)amino]-N-propan-2-ylbutanamide
SMILESCCC(C(=O)NC(C)C)N(CCc1ccccc1)C(=O)CN(c1cccc(Br)c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C29H34BrN3O4S/c1-4-27(29(35)31-22(2)3)32(19-18-23-12-7-5-8-13-23)28(34)21-33(25-15-11-14-24(30)20-25)38(36,37)26-16-9-6-10-17-26/h5-17,20,22,27H,4,18-19,21H2,1-3H3,(H,31,35)
InChIKeyGTAYMHHIWHLQSZ-UHFFFAOYSA-N
MW600.58 g/mol
LogP5.02
Rot. Bonds12

About 2-[[2-[N-(benzenesulfonyl)-3-bromoanilino]acetyl]-(2-phenylethyl)amino]-N-propan-2-ylbutanamide

2-[[2-[N-(benzenesulfonyl)-3-bromoanilino]acetyl]-(2-phenylethyl)amino]-N-propan-2-ylbutanamide (PubChem CID 132750519) has the molecular formula C29H34BrN3O4S and a molecular weight of 600.58 g/mol. Its IUPAC name is 2-[[2-[N-(benzenesulfonyl)-3-bromoanilino]acetyl]-(2-phenylethyl)amino]-N-propan-2-ylbutanamide.

Molecular Properties

Compound Name2-[[2-[N-(benzenesulfonyl)-3-bromoanilino]acetyl]-(2-phenylethyl)amino]-N-propan-2-ylbutanamide
PubChem CID132750519
Molecular FormulaC29H34BrN3O4S
Molecular Weight600.58 g/mol
Exact Mass599.15
IUPAC Name2-[[2-[N-(benzenesulfonyl)-3-bromoanilino]acetyl]-(2-phenylethyl)amino]-N-propan-2-ylbutanamide
SMILESCCC(C(=O)NC(C)C)N(CCc1ccccc1)C(=O)CN(c1cccc(Br)c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C29H34BrN3O4S/c1-4-27(29(35)31-22(2)3)32(19-18-23-12-7-5-8-13-23)28(34)21-33(25-15-11-14-24(30)20-25)38(36,37)26-16-9-6-10-17-26/h5-17,20,22,27H,4,18-19,21H2,1-3H3,(H,31,35)
InChIKeyGTAYMHHIWHLQSZ-UHFFFAOYSA-N
XLogP5.02
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.58
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[[2-[N-(benzenesulfonyl)-3-bromoanilino]acetyl]-(2-phenylethyl)amino]-N-propan-2-ylbutanamide 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

(2R)-2-[benzyl-[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide
CID 100728906
(2R)-2-[[2-[N-(benzenesulfonyl)-3-bromoanilino]acetyl]-(2-phenylethyl)amino]-N-propylpropanamide
CID 100530460
2-[[2-(N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propan-2-ylbutanamide
CID 132734872
2-[[2-[N-(benzenesulfonyl)-3-bromoanilino]acetyl]-(2-phenylethyl)amino]-N-butylpropanamide
CID 132750520
2-[[2-[N-(benzenesulfonyl)-3-bromoanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 132695306
2-[[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-butan-2-ylpropanamide
CID 132752940
2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]acetyl]-(2-phenylethyl)amino]-N-propan-2-ylbutanamide
CID 132747190
2-[[2-[N-(benzenesulfonyl)-3-bromoanilino]acetyl]-benzylamino]-N-propylbutanamide
CID 132693759
(2R)-2-[[2-[N-(benzenesulfonyl)-3-bromoanilino]acetyl]-[(4-bromophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100524060
2-[[2-(N-(4-chlorophenyl)sulfonyl-3,4-dimethylanilino)acetyl]-(2-phenylethyl)amino]-N-propan-2-ylbutanamide
CID 132746545
2-[[2-[N-(benzenesulfonyl)-3-bromoanilino]acetyl]-benzylamino]-N-butylbutanamide
CID 132750557
2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-(2-phenylethyl)amino]-N-propan-2-ylbutanamide
CID 132748173

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[N-(benzenesulfonyl)-3-bromoanilino]acetyl]-(2-phenylethyl)amino]-N-propan-2-ylbutanamide?
The IUPAC name of 2-[[2-[N-(benzenesulfonyl)-3-bromoanilino]acetyl]-(2-phenylethyl)amino]-N-propan-2-ylbutanamide (CID 132750519) is 2-[[2-[N-(benzenesulfonyl)-3-bromoanilino]acetyl]-(2-phenylethyl)amino]-N-propan-2-ylbutanamide.
What is the SMILES notation for 2-[[2-[N-(benzenesulfonyl)-3-bromoanilino]acetyl]-(2-phenylethyl)amino]-N-propan-2-ylbutanamide?
The canonical SMILES for 2-[[2-[N-(benzenesulfonyl)-3-bromoanilino]acetyl]-(2-phenylethyl)amino]-N-propan-2-ylbutanamide is CCC(C(=O)NC(C)C)N(CCc1ccccc1)C(=O)CN(c1cccc(Br)c1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[[2-[N-(benzenesulfonyl)-3-bromoanilino]acetyl]-(2-phenylethyl)amino]-N-propan-2-ylbutanamide?
The InChIKey is GTAYMHHIWHLQSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34BrN3O4S/c1-4-27(29(35)31-22(2)3)32(19-18-23-12-7-5-8-13-23)28(34)21-33(25-15-11-14-24(30)20-25)38(36,37)26-16-9-6-10-17-26/h5-17,20,22,27H,4,18-19,21H2,1-3H3,(H,31,35).
What are the key properties of 2-[[2-[N-(benzenesulfonyl)-3-bromoanilino]acetyl]-(2-phenylethyl)amino]-N-propan-2-ylbutanamide?
2-[[2-[N-(benzenesulfonyl)-3-bromoanilino]acetyl]-(2-phenylethyl)amino]-N-propan-2-ylbutanamide has a molecular weight of 600.58 g/mol, XLogP of 5.02, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[N-(benzenesulfonyl)-3-bromoanilino]acetyl]-(2-phenylethyl)amino]-N-propan-2-ylbutanamide is sourced from PubChem (CID 132750519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).