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

C29H34BrN3O4S — CID 132750520

IUPAC2-[[2-[N-(benzenesulfonyl)-3-bromoanilino]acetyl]-(2-phenylethyl)amino]-N-butylpropanamide
SMILESCCCCNC(=O)C(C)N(CCc1ccccc1)C(=O)CN(c1cccc(Br)c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C29H34BrN3O4S/c1-3-4-19-31-29(35)23(2)32(20-18-24-12-7-5-8-13-24)28(34)22-33(26-15-11-14-25(30)21-26)38(36,37)27-16-9-6-10-17-27/h5-17,21,23H,3-4,18-20,22H2,1-2H3,(H,31,35)
InChIKeyPTEZFRHQZVRISC-UHFFFAOYSA-N
MW600.58 g/mol
LogP5.02
Rot. Bonds13

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

2-[[2-[N-(benzenesulfonyl)-3-bromoanilino]acetyl]-(2-phenylethyl)amino]-N-butylpropanamide (PubChem CID 132750520) 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-butylpropanamide.

Molecular Properties

Compound Name2-[[2-[N-(benzenesulfonyl)-3-bromoanilino]acetyl]-(2-phenylethyl)amino]-N-butylpropanamide
PubChem CID132750520
Molecular FormulaC29H34BrN3O4S
Molecular Weight600.58 g/mol
Exact Mass599.15
IUPAC Name2-[[2-[N-(benzenesulfonyl)-3-bromoanilino]acetyl]-(2-phenylethyl)amino]-N-butylpropanamide
SMILESCCCCNC(=O)C(C)N(CCc1ccccc1)C(=O)CN(c1cccc(Br)c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C29H34BrN3O4S/c1-3-4-19-31-29(35)23(2)32(20-18-24-12-7-5-8-13-24)28(34)22-33(26-15-11-14-25(30)21-26)38(36,37)27-16-9-6-10-17-27/h5-17,21,23H,3-4,18-20,22H2,1-2H3,(H,31,35)
InChIKeyPTEZFRHQZVRISC-UHFFFAOYSA-N
XLogP5.02
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

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

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[[2-[N-(benzenesulfonyl)-3-bromoanilino]acetyl]-(2-phenylethyl)amino]-N-propylpropanamide
CID 100530460
(2R)-2-[[2-[N-(benzenesulfonyl)anilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-butylpropanamide
CID 100565778
(2R)-2-[[2-[N-(benzenesulfonyl)-3-bromoanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-butylpropanamide
CID 100551829
2-[[2-[N-(benzenesulfonyl)-3-bromoanilino]acetyl]-benzylamino]-N-butylbutanamide
CID 132750557
(2S)-2-[[2-[N-(benzenesulfonyl)-4-bromoanilino]acetyl]-(2-phenylethyl)amino]-N-propylpropanamide
CID 100530487
2-[[2-[N-(benzenesulfonyl)-3-bromoanilino]acetyl]-(2-phenylethyl)amino]-N-propan-2-ylbutanamide
CID 132750519
(2R)-2-[[2-[N-(benzenesulfonyl)-3-chloroanilino]acetyl]-(2-phenylethyl)amino]-N-propylpropanamide
CID 100530422
2-[[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-bromophenyl)methyl]amino]-N-butylpropanamide
CID 133151830
N-butyl-2-[[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 132742194
2-[[2-[N-(benzenesulfonyl)-4-phenoxyanilino]acetyl]-(2-phenylethyl)amino]-N-butylpropanamide
CID 132752758
2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-(2-phenylethyl)amino]-N-butylpropanamide
CID 132738881
2-[[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-butan-2-ylpropanamide
CID 132752940

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[N-(benzenesulfonyl)-3-bromoanilino]acetyl]-(2-phenylethyl)amino]-N-butylpropanamide?
The IUPAC name of 2-[[2-[N-(benzenesulfonyl)-3-bromoanilino]acetyl]-(2-phenylethyl)amino]-N-butylpropanamide (CID 132750520) is 2-[[2-[N-(benzenesulfonyl)-3-bromoanilino]acetyl]-(2-phenylethyl)amino]-N-butylpropanamide.
What is the SMILES notation for 2-[[2-[N-(benzenesulfonyl)-3-bromoanilino]acetyl]-(2-phenylethyl)amino]-N-butylpropanamide?
The canonical SMILES for 2-[[2-[N-(benzenesulfonyl)-3-bromoanilino]acetyl]-(2-phenylethyl)amino]-N-butylpropanamide is CCCCNC(=O)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-butylpropanamide?
The InChIKey is PTEZFRHQZVRISC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34BrN3O4S/c1-3-4-19-31-29(35)23(2)32(20-18-24-12-7-5-8-13-24)28(34)22-33(26-15-11-14-25(30)21-26)38(36,37)27-16-9-6-10-17-27/h5-17,21,23H,3-4,18-20,22H2,1-2H3,(H,31,35).
What are the key properties of 2-[[2-[N-(benzenesulfonyl)-3-bromoanilino]acetyl]-(2-phenylethyl)amino]-N-butylpropanamide?
2-[[2-[N-(benzenesulfonyl)-3-bromoanilino]acetyl]-(2-phenylethyl)amino]-N-butylpropanamide has a molecular weight of 600.58 g/mol, XLogP of 5.02, 13 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-butylpropanamide is sourced from PubChem (CID 132750520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).