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

C36H40BrN3O4S — CID 133193128

IUPAC2-[[2-[N-(benzenesulfonyl)-2,4-dimethylanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide
SMILESCc1ccc(N(CC(=O)N(Cc2ccc(Br)cc2)C(Cc2ccccc2)C(=O)NC(C)(C)C)S(=O)(=O)c2ccccc2)c(C)c1
InChIInChI=1S/C36H40BrN3O4S/c1-26-16-21-32(27(2)22-26)40(45(43,44)31-14-10-7-11-15-31)25-34(41)39(24-29-17-19-30(37)20-18-29)33(35(42)38-36(3,4)5)23-28-12-8-6-9-13-28/h6-22,33H,23-25H2,1-5H3,(H,38,42)
InChIKeyKQDKBXOCTLVARP-UHFFFAOYSA-N
MW690.70 g/mol
LogP6.82
Rot. Bonds11

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

2-[[2-[N-(benzenesulfonyl)-2,4-dimethylanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide (PubChem CID 133193128) 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-tert-butyl-3-phenylpropanamide.

Molecular Properties

Compound Name2-[[2-[N-(benzenesulfonyl)-2,4-dimethylanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide
PubChem CID133193128
Molecular FormulaC36H40BrN3O4S
Molecular Weight690.70 g/mol
Exact Mass689.19
IUPAC Name2-[[2-[N-(benzenesulfonyl)-2,4-dimethylanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide
SMILESCc1ccc(N(CC(=O)N(Cc2ccc(Br)cc2)C(Cc2ccccc2)C(=O)NC(C)(C)C)S(=O)(=O)c2ccccc2)c(C)c1
InChIInChI=1S/C36H40BrN3O4S/c1-26-16-21-32(27(2)22-26)40(45(43,44)31-14-10-7-11-15-31)25-34(41)39(24-29-17-19-30(37)20-18-29)33(35(42)38-36(3,4)5)23-28-12-8-6-9-13-28/h6-22,33H,23-25H2,1-5H3,(H,38,42)
InChIKeyKQDKBXOCTLVARP-UHFFFAOYSA-N
XLogP6.82
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
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

2-[(4-bromophenyl)methyl-[2-(2,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-tert-butyl-3-phenylpropanamide
CID 133196757
(2R)-2-[(4-bromophenyl)methyl-[2-(2,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-tert-butyl-3-phenylpropanamide
CID 125091227
(2S)-2-[[2-[N-(benzenesulfonyl)-2,4-dimethylanilino]acetyl]-[(4-bromophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100523914
2-[[2-[N-(benzenesulfonyl)-2,5-dimethylanilino]acetyl]-benzylamino]-N-tert-butyl-3-phenylpropanamide
CID 133146447
(2R)-2-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide
CID 125103205
(2S)-2-[[2-[N-(benzenesulfonyl)-2,4-dimethylanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-[(2S)-butan-2-yl]-3-phenylpropanamide
CID 125101084
2-[[2-[N-(benzenesulfonyl)-2,4-dimethylanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide
CID 133228785
(2R)-2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide
CID 125101294
(2R)-2-[[2-[N-(benzenesulfonyl)-2,4-dimethylanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide
CID 125109018
N-tert-butyl-2-[[2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-3-phenylpropanamide
CID 133260416
(2S)-2-[(4-bromophenyl)methyl-[2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]-3-phenylpropanamide
CID 125111870
2-[[2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide
CID 133196706

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[N-(benzenesulfonyl)-2,4-dimethylanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide?
The IUPAC name of 2-[[2-[N-(benzenesulfonyl)-2,4-dimethylanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide (CID 133193128) is 2-[[2-[N-(benzenesulfonyl)-2,4-dimethylanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide.
What is the SMILES notation for 2-[[2-[N-(benzenesulfonyl)-2,4-dimethylanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide?
The canonical SMILES for 2-[[2-[N-(benzenesulfonyl)-2,4-dimethylanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide is Cc1ccc(N(CC(=O)N(Cc2ccc(Br)cc2)C(Cc2ccccc2)C(=O)NC(C)(C)C)S(=O)(=O)c2ccccc2)c(C)c1.
What is the InChIKey of 2-[[2-[N-(benzenesulfonyl)-2,4-dimethylanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide?
The InChIKey is KQDKBXOCTLVARP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40BrN3O4S/c1-26-16-21-32(27(2)22-26)40(45(43,44)31-14-10-7-11-15-31)25-34(41)39(24-29-17-19-30(37)20-18-29)33(35(42)38-36(3,4)5)23-28-12-8-6-9-13-28/h6-22,33H,23-25H2,1-5H3,(H,38,42).
What are the key properties of 2-[[2-[N-(benzenesulfonyl)-2,4-dimethylanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide?
2-[[2-[N-(benzenesulfonyl)-2,4-dimethylanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide has a molecular weight of 690.70 g/mol, XLogP of 6.82, 11 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-tert-butyl-3-phenylpropanamide is sourced from PubChem (CID 133193128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).