2-[(4-bromophenyl)methyl-[2-(3-chloro-N-(4-chlorophenyl)sulfonylanilino)acetyl]amino]-N-butan-2-yl-3-phenylpropanamide

C34H34BrCl2N3O4S — CID 133259125

IUPAC2-[(4-bromophenyl)methyl-[2-(3-chloro-N-(4-chlorophenyl)sulfonylanilino)acetyl]amino]-N-butan-2-yl-3-phenylpropanamide
SMILESCCC(C)NC(=O)C(Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)CN(c1cccc(Cl)c1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C34H34BrCl2N3O4S/c1-3-24(2)38-34(42)32(20-25-8-5-4-6-9-25)39(22-26-12-14-27(35)15-13-26)33(41)23-40(30-11-7-10-29(37)21-30)45(43,44)31-18-16-28(36)17-19-31/h4-19,21,24,32H,3,20,22-23H2,1-2H3,(H,38,42)
InChIKeyWZIMOAKFPVSZSZ-UHFFFAOYSA-N
MW731.54 g/mol
LogP7.51
Rot. Bonds13

About 2-[(4-bromophenyl)methyl-[2-(3-chloro-N-(4-chlorophenyl)sulfonylanilino)acetyl]amino]-N-butan-2-yl-3-phenylpropanamide

2-[(4-bromophenyl)methyl-[2-(3-chloro-N-(4-chlorophenyl)sulfonylanilino)acetyl]amino]-N-butan-2-yl-3-phenylpropanamide (PubChem CID 133259125) has the molecular formula C34H34BrCl2N3O4S and a molecular weight of 731.54 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methyl-[2-(3-chloro-N-(4-chlorophenyl)sulfonylanilino)acetyl]amino]-N-butan-2-yl-3-phenylpropanamide.

Molecular Properties

Compound Name2-[(4-bromophenyl)methyl-[2-(3-chloro-N-(4-chlorophenyl)sulfonylanilino)acetyl]amino]-N-butan-2-yl-3-phenylpropanamide
PubChem CID133259125
Molecular FormulaC34H34BrCl2N3O4S
Molecular Weight731.54 g/mol
Exact Mass729.08
IUPAC Name2-[(4-bromophenyl)methyl-[2-(3-chloro-N-(4-chlorophenyl)sulfonylanilino)acetyl]amino]-N-butan-2-yl-3-phenylpropanamide
SMILESCCC(C)NC(=O)C(Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)CN(c1cccc(Cl)c1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C34H34BrCl2N3O4S/c1-3-24(2)38-34(42)32(20-25-8-5-4-6-9-25)39(22-26-12-14-27(35)15-13-26)33(41)23-40(30-11-7-10-29(37)21-30)45(43,44)31-18-16-28(36)17-19-31/h4-19,21,24,32H,3,20,22-23H2,1-2H3,(H,38,42)
InChIKeyWZIMOAKFPVSZSZ-UHFFFAOYSA-N
XLogP7.51
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.54
LogP ≤ 57.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-N-[(2R)-butan-2-yl]-2-[[2-(3-chloro-N-(4-chlorophenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 125104882
(2S)-2-[[2-[N-(benzenesulfonyl)-3-bromoanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]-3-phenylpropanamide
CID 125108796
(2S)-2-[[2-[N-(benzenesulfonyl)-4-bromoanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]-3-phenylpropanamide
CID 125108108
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-3-phenylpropanamide
CID 125110704
2-[[2-[N-(benzenesulfonyl)-4-bromoanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide
CID 133221188
(2S)-2-[[2-[N-(benzenesulfonyl)-2,4-dichloroanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-[(2R)-butan-2-yl]-3-phenylpropanamide
CID 125107895
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(3-chloro-N-(4-chlorophenyl)sulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-3-phenylpropanamide
CID 125108152
(2S)-2-[[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-bromophenyl)methyl]amino]-N-[(2R)-butan-2-yl]-3-phenylpropanamide
CID 125112591
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(3-chloro-N-(4-chlorophenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 125094158
2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide
CID 133228782
2-[[2-[N-(benzenesulfonyl)-3,5-dichloroanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide
CID 133233539
N-butan-2-yl-2-[[2-(3-chloro-N-(4-chlorophenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
CID 133153543

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methyl-[2-(3-chloro-N-(4-chlorophenyl)sulfonylanilino)acetyl]amino]-N-butan-2-yl-3-phenylpropanamide?
The IUPAC name of 2-[(4-bromophenyl)methyl-[2-(3-chloro-N-(4-chlorophenyl)sulfonylanilino)acetyl]amino]-N-butan-2-yl-3-phenylpropanamide (CID 133259125) is 2-[(4-bromophenyl)methyl-[2-(3-chloro-N-(4-chlorophenyl)sulfonylanilino)acetyl]amino]-N-butan-2-yl-3-phenylpropanamide.
What is the SMILES notation for 2-[(4-bromophenyl)methyl-[2-(3-chloro-N-(4-chlorophenyl)sulfonylanilino)acetyl]amino]-N-butan-2-yl-3-phenylpropanamide?
The canonical SMILES for 2-[(4-bromophenyl)methyl-[2-(3-chloro-N-(4-chlorophenyl)sulfonylanilino)acetyl]amino]-N-butan-2-yl-3-phenylpropanamide is CCC(C)NC(=O)C(Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)CN(c1cccc(Cl)c1)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 2-[(4-bromophenyl)methyl-[2-(3-chloro-N-(4-chlorophenyl)sulfonylanilino)acetyl]amino]-N-butan-2-yl-3-phenylpropanamide?
The InChIKey is WZIMOAKFPVSZSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34BrCl2N3O4S/c1-3-24(2)38-34(42)32(20-25-8-5-4-6-9-25)39(22-26-12-14-27(35)15-13-26)33(41)23-40(30-11-7-10-29(37)21-30)45(43,44)31-18-16-28(36)17-19-31/h4-19,21,24,32H,3,20,22-23H2,1-2H3,(H,38,42).
What are the key properties of 2-[(4-bromophenyl)methyl-[2-(3-chloro-N-(4-chlorophenyl)sulfonylanilino)acetyl]amino]-N-butan-2-yl-3-phenylpropanamide?
2-[(4-bromophenyl)methyl-[2-(3-chloro-N-(4-chlorophenyl)sulfonylanilino)acetyl]amino]-N-butan-2-yl-3-phenylpropanamide has a molecular weight of 731.54 g/mol, XLogP of 7.51, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)methyl-[2-(3-chloro-N-(4-chlorophenyl)sulfonylanilino)acetyl]amino]-N-butan-2-yl-3-phenylpropanamide is sourced from PubChem (CID 133259125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).