2-[[2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide

C35H34BrClFN3O4S — CID 133249723

IUPAC2-[[2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
SMILESO=C(NC1CCCC1)C(Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc(F)c(Cl)c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C35H34BrClFN3O4S/c36-27-17-15-26(16-18-27)23-40(33(21-25-9-3-1-4-10-25)35(43)39-28-11-7-8-12-28)34(42)24-41(29-19-20-32(38)31(37)22-29)46(44,45)30-13-5-2-6-14-30/h1-6,9-10,13-20,22,28,33H,7-8,11-12,21,23-24H2,(H,39,43)
InChIKeyYLVGUAGHFAIXJS-UHFFFAOYSA-N
MW727.10 g/mol
LogP7.14
Rot. Bonds12

About 2-[[2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide

2-[[2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide (PubChem CID 133249723) has the molecular formula C35H34BrClFN3O4S and a molecular weight of 727.10 g/mol. Its IUPAC name is 2-[[2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide.

Molecular Properties

Compound Name2-[[2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
PubChem CID133249723
Molecular FormulaC35H34BrClFN3O4S
Molecular Weight727.10 g/mol
Exact Mass725.11
IUPAC Name2-[[2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
SMILESO=C(NC1CCCC1)C(Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc(F)c(Cl)c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C35H34BrClFN3O4S/c36-27-17-15-26(16-18-27)23-40(33(21-25-9-3-1-4-10-25)35(43)39-28-11-7-8-12-28)34(42)24-41(29-19-20-32(38)31(37)22-29)46(44,45)30-13-5-2-6-14-30/h1-6,9-10,13-20,22,28,33H,7-8,11-12,21,23-24H2,(H,39,43)
InChIKeyYLVGUAGHFAIXJS-UHFFFAOYSA-N
XLogP7.14
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.10
LogP ≤ 57.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133177763
(2R)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 125103247
(2R)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 125083020
(2R)-2-[(4-bromophenyl)methyl-[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 125103248
(2R)-2-[(4-bromophenyl)methyl-[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 125076765
(2S)-2-[[2-[N-(benzenesulfonyl)-4-bromoanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100601457
(2S)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100634624
(2S)-2-[[2-[N-(benzenesulfonyl)-3,5-dichloroanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100524353
(2S)-2-[[2-[N-(benzenesulfonyl)-3,5-dichloroanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100634428
(2S)-2-[(4-bromophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-3,4-dimethylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100525860
2-[[2-[N-(benzenesulfonyl)-4-bromoanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133251291
2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133248234

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide?
The IUPAC name of 2-[[2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide (CID 133249723) is 2-[[2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide.
What is the SMILES notation for 2-[[2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide?
The canonical SMILES for 2-[[2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide is O=C(NC1CCCC1)C(Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc(F)c(Cl)c1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[[2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide?
The InChIKey is YLVGUAGHFAIXJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34BrClFN3O4S/c36-27-17-15-26(16-18-27)23-40(33(21-25-9-3-1-4-10-25)35(43)39-28-11-7-8-12-28)34(42)24-41(29-19-20-32(38)31(37)22-29)46(44,45)30-13-5-2-6-14-30/h1-6,9-10,13-20,22,28,33H,7-8,11-12,21,23-24H2,(H,39,43).
What are the key properties of 2-[[2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide?
2-[[2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide has a molecular weight of 727.10 g/mol, XLogP of 7.14, 12 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-chloro-4-fluoroanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide is sourced from PubChem (CID 133249723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).