2-[(4-bromophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide

C43H44BrN3O5S — CID 133253396

IUPAC2-[(4-bromophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(Br)cc2)C(Cc2ccccc2)C(=O)NC2CCCCC2)c2ccc(Oc3ccccc3)cc2)cc1
InChIInChI=1S/C43H44BrN3O5S/c1-32-17-27-40(28-18-32)53(50,51)47(37-23-25-39(26-24-37)52-38-15-9-4-10-16-38)31-42(48)46(30-34-19-21-35(44)22-20-34)41(29-33-11-5-2-6-12-33)43(49)45-36-13-7-3-8-14-36/h2,4-6,9-12,15-28,36,41H,3,7-8,13-14,29-31H2,1H3,(H,45,49)
InChIKeyPKECVWMQUXNHJZ-UHFFFAOYSA-N
MW794.81 g/mol
LogP8.83
Rot. Bonds14

About 2-[(4-bromophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide

2-[(4-bromophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide (PubChem CID 133253396) has the molecular formula C43H44BrN3O5S and a molecular weight of 794.81 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide.

Molecular Properties

Compound Name2-[(4-bromophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
PubChem CID133253396
Molecular FormulaC43H44BrN3O5S
Molecular Weight794.81 g/mol
Exact Mass793.22
IUPAC Name2-[(4-bromophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(Br)cc2)C(Cc2ccccc2)C(=O)NC2CCCCC2)c2ccc(Oc3ccccc3)cc2)cc1
InChIInChI=1S/C43H44BrN3O5S/c1-32-17-27-40(28-18-32)53(50,51)47(37-23-25-39(26-24-37)52-38-15-9-4-10-16-38)31-42(48)46(30-34-19-21-35(44)22-20-34)41(29-33-11-5-2-6-12-33)43(49)45-36-13-7-3-8-14-36/h2,4-6,9-12,15-28,36,41H,3,7-8,13-14,29-31H2,1H3,(H,45,49)
InChIKeyPKECVWMQUXNHJZ-UHFFFAOYSA-N
XLogP8.83
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500794.81
LogP ≤ 58.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[2-[N-(benzenesulfonyl)-4-phenoxyanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133253389
2-[[2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-bromophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133253212
2-[(4-bromophenyl)methyl-[2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133249594
2-[(4-bromophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]-N-cyclopentylpropanamide
CID 133196434
(2R)-2-[[2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 125087861
(2S)-N-cyclohexyl-2-[[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 100587909
(2R)-2-[(4-bromophenyl)methyl-[2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 125087042
2-[benzyl-[2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133175664
N-cyclohexyl-2-[(4-methylphenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]-3-phenylpropanamide
CID 133176711
(2S)-2-[[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-bromophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100635157
(2R)-2-[[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-bromophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 125069320
(2R)-2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 125088908

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The IUPAC name of 2-[(4-bromophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide (CID 133253396) is 2-[(4-bromophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide.
What is the SMILES notation for 2-[(4-bromophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The canonical SMILES for 2-[(4-bromophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide is Cc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(Br)cc2)C(Cc2ccccc2)C(=O)NC2CCCCC2)c2ccc(Oc3ccccc3)cc2)cc1.
What is the InChIKey of 2-[(4-bromophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The InChIKey is PKECVWMQUXNHJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H44BrN3O5S/c1-32-17-27-40(28-18-32)53(50,51)47(37-23-25-39(26-24-37)52-38-15-9-4-10-16-38)31-42(48)46(30-34-19-21-35(44)22-20-34)41(29-33-11-5-2-6-12-33)43(49)45-36-13-7-3-8-14-36/h2,4-6,9-12,15-28,36,41H,3,7-8,13-14,29-31H2,1H3,(H,45,49).
What are the key properties of 2-[(4-bromophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide?
2-[(4-bromophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide has a molecular weight of 794.81 g/mol, XLogP of 8.83, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide is sourced from PubChem (CID 133253396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).