2-[[2-[N-(benzenesulfonyl)-2,4-dimethylanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide

C36H40BrN3O4S — CID 133228785

IUPAC2-[[2-[N-(benzenesulfonyl)-2,4-dimethylanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide
SMILESCCC(C)NC(=O)C(Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc(C)cc1C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C36H40BrN3O4S/c1-5-28(4)38-36(42)34(23-29-12-8-6-9-13-29)39(24-30-17-19-31(37)20-18-30)35(41)25-40(33-21-16-26(2)22-27(33)3)45(43,44)32-14-10-7-11-15-32/h6-22,28,34H,5,23-25H2,1-4H3,(H,38,42)
InChIKeyHLBXFANTEOUOLG-UHFFFAOYSA-N
MW690.70 g/mol
LogP6.82
Rot. Bonds13

About 2-[[2-[N-(benzenesulfonyl)-2,4-dimethylanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide

2-[[2-[N-(benzenesulfonyl)-2,4-dimethylanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide (PubChem CID 133228785) has the molecular formula C36H40BrN3O4S and a molecular weight of 690.70 g/mol. Its IUPAC name is 2-[[2-[N-(benzenesulfonyl)-2,4-dimethylanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide.

Molecular Properties

Compound Name2-[[2-[N-(benzenesulfonyl)-2,4-dimethylanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide
PubChem CID133228785
Molecular FormulaC36H40BrN3O4S
Molecular Weight690.70 g/mol
Exact Mass689.19
IUPAC Name2-[[2-[N-(benzenesulfonyl)-2,4-dimethylanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide
SMILESCCC(C)NC(=O)C(Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc(C)cc1C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C36H40BrN3O4S/c1-5-28(4)38-36(42)34(23-29-12-8-6-9-13-29)39(24-30-17-19-31(37)20-18-30)35(41)25-40(33-21-16-26(2)22-27(33)3)45(43,44)32-14-10-7-11-15-32/h6-22,28,34H,5,23-25H2,1-4H3,(H,38,42)
InChIKeyHLBXFANTEOUOLG-UHFFFAOYSA-N
XLogP6.82
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.70
LogP ≤ 56.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[[2-[N-(benzenesulfonyl)-2,4-dimethylanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-[(2S)-butan-2-yl]-3-phenylpropanamide
CID 125101084
(2S)-2-[(4-bromophenyl)methyl-[2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]-3-phenylpropanamide
CID 125111870
(2S)-2-[[2-[N-(benzenesulfonyl)-2,4-dimethylanilino]acetyl]-[(4-bromophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100523914
(2S)-2-[[2-[N-(benzenesulfonyl)-2,4-dimethylanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-[(2R)-butan-2-yl]-3-phenylpropanamide
CID 125096909
(2S)-2-[(4-bromophenyl)methyl-[2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-[(2R)-butan-2-yl]-3-phenylpropanamide
CID 125102079
(2S)-2-[[2-[N-(benzenesulfonyl)-2,4-dimethylanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide
CID 125097599
N-butan-2-yl-2-[(4-chlorophenyl)methyl-[2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 133233562
2-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide
CID 133228783
(2S)-2-[[2-[N-(benzenesulfonyl)-2-methoxy-5-methylanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-[(2R)-butan-2-yl]-3-phenylpropanamide
CID 125107801
(2S)-2-[[2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-[(2R)-butan-2-yl]-3-phenylpropanamide
CID 125110522
2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide
CID 133228782
(2S)-2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-[(2S)-butan-2-yl]-3-phenylpropanamide
CID 125110162

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[N-(benzenesulfonyl)-2,4-dimethylanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide?
The IUPAC name of 2-[[2-[N-(benzenesulfonyl)-2,4-dimethylanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide (CID 133228785) is 2-[[2-[N-(benzenesulfonyl)-2,4-dimethylanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide.
What is the SMILES notation for 2-[[2-[N-(benzenesulfonyl)-2,4-dimethylanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide?
The canonical SMILES for 2-[[2-[N-(benzenesulfonyl)-2,4-dimethylanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide is CCC(C)NC(=O)C(Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc(C)cc1C)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[[2-[N-(benzenesulfonyl)-2,4-dimethylanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide?
The InChIKey is HLBXFANTEOUOLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40BrN3O4S/c1-5-28(4)38-36(42)34(23-29-12-8-6-9-13-29)39(24-30-17-19-31(37)20-18-30)35(41)25-40(33-21-16-26(2)22-27(33)3)45(43,44)32-14-10-7-11-15-32/h6-22,28,34H,5,23-25H2,1-4H3,(H,38,42).
What are the key properties of 2-[[2-[N-(benzenesulfonyl)-2,4-dimethylanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide?
2-[[2-[N-(benzenesulfonyl)-2,4-dimethylanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide has a molecular weight of 690.70 g/mol, XLogP of 6.82, 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)-2,4-dimethylanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide is sourced from PubChem (CID 133228785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).