2-[[2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide

C35H34BrClF3N3O4S — CID 133192824

IUPAC2-[[2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide
SMILESCC(C)(C)NC(=O)C(Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc(Cl)c(C(F)(F)F)c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C35H34BrClF3N3O4S/c1-34(2,3)41-33(45)31(20-24-11-6-4-7-12-24)42(22-25-13-10-14-26(36)19-25)32(44)23-43(48(46,47)28-15-8-5-9-16-28)27-17-18-30(37)29(21-27)35(38,39)40/h4-19,21,31H,20,22-23H2,1-3H3,(H,41,45)
InChIKeyFYOABUMDZOUAHT-UHFFFAOYSA-N
MW765.09 g/mol
LogP7.87
Rot. Bonds11

About 2-[[2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide

2-[[2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide (PubChem CID 133192824) has the molecular formula C35H34BrClF3N3O4S and a molecular weight of 765.09 g/mol. Its IUPAC name is 2-[[2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide.

Molecular Properties

Compound Name2-[[2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide
PubChem CID133192824
Molecular FormulaC35H34BrClF3N3O4S
Molecular Weight765.09 g/mol
Exact Mass763.11
IUPAC Name2-[[2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide
SMILESCC(C)(C)NC(=O)C(Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc(Cl)c(C(F)(F)F)c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C35H34BrClF3N3O4S/c1-34(2,3)41-33(45)31(20-24-11-6-4-7-12-24)42(22-25-13-10-14-26(36)19-25)32(44)23-43(48(46,47)28-15-8-5-9-16-28)27-17-18-30(37)29(21-27)35(38,39)40/h4-19,21,31H,20,22-23H2,1-3H3,(H,41,45)
InChIKeyFYOABUMDZOUAHT-UHFFFAOYSA-N
XLogP7.87
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500765.09
LogP ≤ 57.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide
CID 133193920
(2R)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide
CID 125085535
2-[(3-bromophenyl)methyl-[2-(3,4-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-tert-butyl-3-phenylpropanamide
CID 133193028
(2R)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide
CID 125095924
(2R)-N-tert-butyl-2-[[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(4-chlorophenyl)methyl]amino]-3-phenylpropanamide
CID 125094767
(2S)-2-[(3-bromophenyl)methyl-[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-[(2S)-butan-2-yl]-3-phenylpropanamide
CID 125108314
N-tert-butyl-2-[[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(2-chlorophenyl)methyl]amino]-3-phenylpropanamide
CID 133147849
2-[[2-[N-(benzenesulfonyl)-4-bromoanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide
CID 133193565
2-[(3-bromophenyl)methyl-[2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-tert-butyl-3-phenylpropanamide
CID 133192836
(2R)-2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide
CID 125096683
(2R)-2-[(3-bromophenyl)methyl-[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-tert-butyl-3-phenylpropanamide
CID 125093572
(2S)-2-[[2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 100673163

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide?
The IUPAC name of 2-[[2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide (CID 133192824) is 2-[[2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide.
What is the SMILES notation for 2-[[2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide?
The canonical SMILES for 2-[[2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide is CC(C)(C)NC(=O)C(Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc(Cl)c(C(F)(F)F)c1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[[2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide?
The InChIKey is FYOABUMDZOUAHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34BrClF3N3O4S/c1-34(2,3)41-33(45)31(20-24-11-6-4-7-12-24)42(22-25-13-10-14-26(36)19-25)32(44)23-43(48(46,47)28-15-8-5-9-16-28)27-17-18-30(37)29(21-27)35(38,39)40/h4-19,21,31H,20,22-23H2,1-3H3,(H,41,45).
What are the key properties of 2-[[2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide?
2-[[2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide has a molecular weight of 765.09 g/mol, XLogP of 7.87, 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-chloro-3-(trifluoromethyl)anilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide is sourced from PubChem (CID 133192824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).