2-[(3-bromophenyl)methyl-[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide

C37H40BrN3O5S — CID 133249347

IUPAC2-[(3-bromophenyl)methyl-[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
SMILESCOc1ccccc1N(CC(=O)N(Cc1cccc(Br)c1)C(Cc1ccccc1)C(=O)NC1CCCC1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C37H40BrN3O5S/c1-27-19-21-32(22-20-27)47(44,45)41(33-17-8-9-18-35(33)46-2)26-36(42)40(25-29-13-10-14-30(38)23-29)34(24-28-11-4-3-5-12-28)37(43)39-31-15-6-7-16-31/h3-5,8-14,17-23,31,34H,6-7,15-16,24-26H2,1-2H3,(H,39,43)
InChIKeySUBTXAUBXTYEHJ-UHFFFAOYSA-N
MW718.71 g/mol
LogP6.66
Rot. Bonds13

About 2-[(3-bromophenyl)methyl-[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide

2-[(3-bromophenyl)methyl-[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide (PubChem CID 133249347) has the molecular formula C37H40BrN3O5S and a molecular weight of 718.71 g/mol. Its IUPAC name is 2-[(3-bromophenyl)methyl-[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide.

Molecular Properties

Compound Name2-[(3-bromophenyl)methyl-[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
PubChem CID133249347
Molecular FormulaC37H40BrN3O5S
Molecular Weight718.71 g/mol
Exact Mass717.19
IUPAC Name2-[(3-bromophenyl)methyl-[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
SMILESCOc1ccccc1N(CC(=O)N(Cc1cccc(Br)c1)C(Cc1ccccc1)C(=O)NC1CCCC1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C37H40BrN3O5S/c1-27-19-21-32(22-20-27)47(44,45)41(33-17-8-9-18-35(33)46-2)26-36(42)40(25-29-13-10-14-30(38)23-29)34(24-28-11-4-3-5-12-28)37(43)39-31-15-6-7-16-31/h3-5,8-14,17-23,31,34H,6-7,15-16,24-26H2,1-2H3,(H,39,43)
InChIKeySUBTXAUBXTYEHJ-UHFFFAOYSA-N
XLogP6.66
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.71
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[(3-bromophenyl)methyl-[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100625913
N-cyclohexyl-2-[[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133176419
(2R)-2-[(3-bromophenyl)methyl-[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 125076898
2-[(3-bromophenyl)methyl-[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 133175110
(2R)-2-[(3-bromophenyl)methyl-[2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 125105043
(2R)-N-cyclopentyl-2-[[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 125102787
(2S)-2-[(3-bromophenyl)methyl-[2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100520006
(2R)-2-[(3-bromophenyl)methyl-[2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 125083192
(2R)-2-[(3-bromophenyl)methyl-[2-(2-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 125082497
2-[(3-bromophenyl)methyl-[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide
CID 132644846
(2R)-2-[[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 125104254
(2S)-2-[[2-[N-(benzenesulfonyl)-2-methoxyanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100586913

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromophenyl)methyl-[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide?
The IUPAC name of 2-[(3-bromophenyl)methyl-[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide (CID 133249347) is 2-[(3-bromophenyl)methyl-[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide.
What is the SMILES notation for 2-[(3-bromophenyl)methyl-[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide?
The canonical SMILES for 2-[(3-bromophenyl)methyl-[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide is COc1ccccc1N(CC(=O)N(Cc1cccc(Br)c1)C(Cc1ccccc1)C(=O)NC1CCCC1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 2-[(3-bromophenyl)methyl-[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide?
The InChIKey is SUBTXAUBXTYEHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40BrN3O5S/c1-27-19-21-32(22-20-27)47(44,45)41(33-17-8-9-18-35(33)46-2)26-36(42)40(25-29-13-10-14-30(38)23-29)34(24-28-11-4-3-5-12-28)37(43)39-31-15-6-7-16-31/h3-5,8-14,17-23,31,34H,6-7,15-16,24-26H2,1-2H3,(H,39,43).
What are the key properties of 2-[(3-bromophenyl)methyl-[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide?
2-[(3-bromophenyl)methyl-[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide has a molecular weight of 718.71 g/mol, XLogP of 6.66, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromophenyl)methyl-[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide is sourced from PubChem (CID 133249347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).