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

C34H34BrCl2N3O4S — CID 133193565

IUPAC2-[[2-[N-(benzenesulfonyl)-4-bromoanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide
SMILESCC(C)(C)NC(=O)C(Cc1ccccc1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccc(Br)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C34H34BrCl2N3O4S/c1-34(2,3)38-33(42)31(21-24-10-6-4-7-11-24)39(22-25-14-19-29(36)30(37)20-25)32(41)23-40(27-17-15-26(35)16-18-27)45(43,44)28-12-8-5-9-13-28/h4-20,31H,21-23H2,1-3H3,(H,38,42)
InChIKeyIMWUAHQTSKIIPG-UHFFFAOYSA-N
MW731.54 g/mol
LogP7.51
Rot. Bonds11

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

2-[[2-[N-(benzenesulfonyl)-4-bromoanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide (PubChem CID 133193565) has the molecular formula C34H34BrCl2N3O4S and a molecular weight of 731.54 g/mol. Its IUPAC name is 2-[[2-[N-(benzenesulfonyl)-4-bromoanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide.

Molecular Properties

Compound Name2-[[2-[N-(benzenesulfonyl)-4-bromoanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide
PubChem CID133193565
Molecular FormulaC34H34BrCl2N3O4S
Molecular Weight731.54 g/mol
Exact Mass729.08
IUPAC Name2-[[2-[N-(benzenesulfonyl)-4-bromoanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide
SMILESCC(C)(C)NC(=O)C(Cc1ccccc1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccc(Br)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C34H34BrCl2N3O4S/c1-34(2,3)38-33(42)31(21-24-10-6-4-7-11-24)39(22-25-14-19-29(36)30(37)20-25)32(41)23-40(27-17-15-26(35)16-18-27)45(43,44)28-12-8-5-9-13-28/h4-20,31H,21-23H2,1-3H3,(H,38,42)
InChIKeyIMWUAHQTSKIIPG-UHFFFAOYSA-N
XLogP7.51
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
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

2-[[2-[N-(benzenesulfonyl)-4-bromoanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-tert-butylbutanamide
CID 132758740
N-tert-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 133193595
(2R)-2-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide
CID 125103205
2-[(4-bromophenyl)methyl-[2-(3,4-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-tert-butyl-3-phenylpropanamide
CID 133196798
2-[[2-[N-(benzenesulfonyl)-4-bromoanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide
CID 133193226
2-[(3-bromophenyl)methyl-[2-(3,4-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-tert-butyl-3-phenylpropanamide
CID 133193028
(2R)-N-tert-butyl-2-[[2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide
CID 125092875
(2R)-2-[[2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide
CID 125084582
2-[[2-[N-(benzenesulfonyl)-4-bromoanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133251291
N-tert-butyl-2-[[2-(3,4-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133147677
(2R)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide
CID 125085535
(2R)-N-tert-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-3-phenylpropanamide
CID 125081785

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[N-(benzenesulfonyl)-4-bromoanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide?
The IUPAC name of 2-[[2-[N-(benzenesulfonyl)-4-bromoanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide (CID 133193565) is 2-[[2-[N-(benzenesulfonyl)-4-bromoanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide.
What is the SMILES notation for 2-[[2-[N-(benzenesulfonyl)-4-bromoanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide?
The canonical SMILES for 2-[[2-[N-(benzenesulfonyl)-4-bromoanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide is CC(C)(C)NC(=O)C(Cc1ccccc1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccc(Br)cc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[[2-[N-(benzenesulfonyl)-4-bromoanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide?
The InChIKey is IMWUAHQTSKIIPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34BrCl2N3O4S/c1-34(2,3)38-33(42)31(21-24-10-6-4-7-11-24)39(22-25-14-19-29(36)30(37)20-25)32(41)23-40(27-17-15-26(35)16-18-27)45(43,44)28-12-8-5-9-13-28/h4-20,31H,21-23H2,1-3H3,(H,38,42).
What are the key properties of 2-[[2-[N-(benzenesulfonyl)-4-bromoanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide?
2-[[2-[N-(benzenesulfonyl)-4-bromoanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide has a molecular weight of 731.54 g/mol, XLogP of 7.51, 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)-4-bromoanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide is sourced from PubChem (CID 133193565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).