2-[[2-[N-(benzenesulfonyl)-3,5-dichloroanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide

C34H34Cl3N3O4S — CID 133233539

IUPAC2-[[2-[N-(benzenesulfonyl)-3,5-dichloroanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide
SMILESCCC(C)NC(=O)C(Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cc(Cl)cc(Cl)c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C34H34Cl3N3O4S/c1-3-24(2)38-34(42)32(18-25-10-6-4-7-11-25)39(22-26-14-16-27(35)17-15-26)33(41)23-40(30-20-28(36)19-29(37)21-30)45(43,44)31-12-8-5-9-13-31/h4-17,19-21,24,32H,3,18,22-23H2,1-2H3,(H,38,42)
InChIKeyRVISVIIQXSYFMU-UHFFFAOYSA-N
MW687.09 g/mol
LogP7.40
Rot. Bonds13

About 2-[[2-[N-(benzenesulfonyl)-3,5-dichloroanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide

2-[[2-[N-(benzenesulfonyl)-3,5-dichloroanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide (PubChem CID 133233539) has the molecular formula C34H34Cl3N3O4S and a molecular weight of 687.09 g/mol. Its IUPAC name is 2-[[2-[N-(benzenesulfonyl)-3,5-dichloroanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide.

Molecular Properties

Compound Name2-[[2-[N-(benzenesulfonyl)-3,5-dichloroanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide
PubChem CID133233539
Molecular FormulaC34H34Cl3N3O4S
Molecular Weight687.09 g/mol
Exact Mass685.13
IUPAC Name2-[[2-[N-(benzenesulfonyl)-3,5-dichloroanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide
SMILESCCC(C)NC(=O)C(Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cc(Cl)cc(Cl)c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C34H34Cl3N3O4S/c1-3-24(2)38-34(42)32(18-25-10-6-4-7-11-25)39(22-26-14-16-27(35)17-15-26)33(41)23-40(30-20-28(36)19-29(37)21-30)45(43,44)31-12-8-5-9-13-31/h4-17,19-21,24,32H,3,18,22-23H2,1-2H3,(H,38,42)
InChIKeyRVISVIIQXSYFMU-UHFFFAOYSA-N
XLogP7.40
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.09
LogP ≤ 57.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-N-[(2R)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 125110440
N-butan-2-yl-2-[(4-chlorophenyl)methyl-[2-(3,5-dichloro-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 133233621
(2S)-2-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]-3-phenylpropanamide
CID 125112805
2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide
CID 133233674
(2S)-2-[[2-[N-(benzenesulfonyl)-4-bromoanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]-3-phenylpropanamide
CID 125108108
(2S)-2-[[2-[N-(benzenesulfonyl)-3-bromoanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]-3-phenylpropanamide
CID 125108796
N-butan-2-yl-2-[(4-chlorophenyl)methyl-[2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 133233561
(2S)-2-[[2-[N-(benzenesulfonyl)-2-chloroanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]-3-phenylpropanamide
CID 125094374
(2S)-2-[[2-[N-(benzenesulfonyl)-2,4-dichloroanilino]acetyl]-benzylamino]-N-[(2R)-butan-2-yl]-3-phenylpropanamide
CID 125107840
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(3-chloro-N-(4-chlorophenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 125104882
2-[[2-[N-(benzenesulfonyl)-3,5-dichloroanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133171932
(2S)-2-[benzyl-[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]-3-phenylpropanamide
CID 125112134

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[N-(benzenesulfonyl)-3,5-dichloroanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide?
The IUPAC name of 2-[[2-[N-(benzenesulfonyl)-3,5-dichloroanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide (CID 133233539) is 2-[[2-[N-(benzenesulfonyl)-3,5-dichloroanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide.
What is the SMILES notation for 2-[[2-[N-(benzenesulfonyl)-3,5-dichloroanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide?
The canonical SMILES for 2-[[2-[N-(benzenesulfonyl)-3,5-dichloroanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide is CCC(C)NC(=O)C(Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cc(Cl)cc(Cl)c1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[[2-[N-(benzenesulfonyl)-3,5-dichloroanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide?
The InChIKey is RVISVIIQXSYFMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34Cl3N3O4S/c1-3-24(2)38-34(42)32(18-25-10-6-4-7-11-25)39(22-26-14-16-27(35)17-15-26)33(41)23-40(30-20-28(36)19-29(37)21-30)45(43,44)31-12-8-5-9-13-31/h4-17,19-21,24,32H,3,18,22-23H2,1-2H3,(H,38,42).
What are the key properties of 2-[[2-[N-(benzenesulfonyl)-3,5-dichloroanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide?
2-[[2-[N-(benzenesulfonyl)-3,5-dichloroanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide has a molecular weight of 687.09 g/mol, XLogP of 7.40, 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)-3,5-dichloroanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide is sourced from PubChem (CID 133233539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).