2-[(3-bromophenyl)methyl-[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide

C26H33BrClN3O5S — CID 133175070

IUPAC2-[(3-bromophenyl)methyl-[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
SMILESCOc1ccc(N(CC(=O)N(Cc2cccc(Br)c2)C(C)C(=O)NC2CCCCC2)S(C)(=O)=O)cc1Cl
InChIInChI=1S/C26H33BrClN3O5S/c1-18(26(33)29-21-10-5-4-6-11-21)30(16-19-8-7-9-20(27)14-19)25(32)17-31(37(3,34)35)22-12-13-24(36-2)23(28)15-22/h7-9,12-15,18,21H,4-6,10-11,16-17H2,1-3H3,(H,29,33)
InChIKeyLFNCMQVRHZHODJ-UHFFFAOYSA-N
MW614.99 g/mol
LogP4.74
Rot. Bonds10

About 2-[(3-bromophenyl)methyl-[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide

2-[(3-bromophenyl)methyl-[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide (PubChem CID 133175070) has the molecular formula C26H33BrClN3O5S and a molecular weight of 614.99 g/mol. Its IUPAC name is 2-[(3-bromophenyl)methyl-[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide.

Molecular Properties

Compound Name2-[(3-bromophenyl)methyl-[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
PubChem CID133175070
Molecular FormulaC26H33BrClN3O5S
Molecular Weight614.99 g/mol
Exact Mass613.10
IUPAC Name2-[(3-bromophenyl)methyl-[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
SMILESCOc1ccc(N(CC(=O)N(Cc2cccc(Br)c2)C(C)C(=O)NC2CCCCC2)S(C)(=O)=O)cc1Cl
InChIInChI=1S/C26H33BrClN3O5S/c1-18(26(33)29-21-10-5-4-6-11-21)30(16-19-8-7-9-20(27)14-19)25(32)17-31(37(3,34)35)22-12-13-24(36-2)23(28)15-22/h7-9,12-15,18,21H,4-6,10-11,16-17H2,1-3H3,(H,29,33)
InChIKeyLFNCMQVRHZHODJ-UHFFFAOYSA-N
XLogP4.74
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.99
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-[(3-bromophenyl)methyl-[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide
CID 125082466
2-[(3-bromophenyl)methyl-[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133252937
2-[[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclopentylpropanamide
CID 132624631
2-[[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 132636501
(2R)-2-[[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 125061030
(2S)-2-[(3-bromophenyl)methyl-[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 100561814
(2S)-2-[[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide
CID 100513719
(2R)-2-[(3-chlorophenyl)methyl-[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 125099026
2-[(3-chlorophenyl)methyl-[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide
CID 133198331
(2S)-2-[(3-bromophenyl)methyl-[2-(2-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 100562579
(2S)-2-[(3-bromophenyl)methyl-[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]propanamide
CID 125096880
(2R)-2-[(3-bromophenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 100561392

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromophenyl)methyl-[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide?
The IUPAC name of 2-[(3-bromophenyl)methyl-[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide (CID 133175070) is 2-[(3-bromophenyl)methyl-[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide.
What is the SMILES notation for 2-[(3-bromophenyl)methyl-[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide?
The canonical SMILES for 2-[(3-bromophenyl)methyl-[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide is COc1ccc(N(CC(=O)N(Cc2cccc(Br)c2)C(C)C(=O)NC2CCCCC2)S(C)(=O)=O)cc1Cl.
What is the InChIKey of 2-[(3-bromophenyl)methyl-[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide?
The InChIKey is LFNCMQVRHZHODJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33BrClN3O5S/c1-18(26(33)29-21-10-5-4-6-11-21)30(16-19-8-7-9-20(27)14-19)25(32)17-31(37(3,34)35)22-12-13-24(36-2)23(28)15-22/h7-9,12-15,18,21H,4-6,10-11,16-17H2,1-3H3,(H,29,33).
What are the key properties of 2-[(3-bromophenyl)methyl-[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide?
2-[(3-bromophenyl)methyl-[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide has a molecular weight of 614.99 g/mol, XLogP of 4.74, 10 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-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide is sourced from PubChem (CID 133175070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).