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

C26H33ClFN3O5S — CID 125095953

IUPAC(2R)-2-[[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide
SMILESCOc1ccc(N(CC(=O)N(Cc2ccccc2F)[C@H](C)C(=O)NC2CCCCC2)S(C)(=O)=O)cc1Cl
InChIInChI=1S/C26H33ClFN3O5S/c1-18(26(33)29-20-10-5-4-6-11-20)30(16-19-9-7-8-12-23(19)28)25(32)17-31(37(3,34)35)21-13-14-24(36-2)22(27)15-21/h7-9,12-15,18,20H,4-6,10-11,16-17H2,1-3H3,(H,29,33)/t18-/m1/s1
InChIKeyOBKSTANSSUEXAA-GOSISDBHSA-N
MW554.08 g/mol
LogP4.12
Rot. Bonds10

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

(2R)-2-[[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide (PubChem CID 125095953) has the molecular formula C26H33ClFN3O5S and a molecular weight of 554.08 g/mol. Its IUPAC name is (2R)-2-[[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide.

Molecular Properties

Compound Name(2R)-2-[[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide
PubChem CID125095953
Molecular FormulaC26H33ClFN3O5S
Molecular Weight554.08 g/mol
Exact Mass553.18
IUPAC Name(2R)-2-[[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide
SMILESCOc1ccc(N(CC(=O)N(Cc2ccccc2F)[C@H](C)C(=O)NC2CCCCC2)S(C)(=O)=O)cc1Cl
InChIInChI=1S/C26H33ClFN3O5S/c1-18(26(33)29-20-10-5-4-6-11-20)30(16-19-9-7-8-12-23(19)28)25(32)17-31(37(3,34)35)21-13-14-24(36-2)22(27)15-21/h7-9,12-15,18,20H,4-6,10-11,16-17H2,1-3H3,(H,29,33)/t18-/m1/s1
InChIKeyOBKSTANSSUEXAA-GOSISDBHSA-N
XLogP4.12
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.08
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-cyclohexyl-2-[[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide
CID 133174766
(2R)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 125102334
(2R)-2-[[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 125061030
2-[[2-(4-chloro-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclopentylpropanamide
CID 133198591
2-[[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 132636501
(2S)-2-[[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide
CID 100513719
N-butyl-2-[[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide
CID 133151593
2-[(3-bromophenyl)methyl-[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 133175070
N-cyclohexyl-2-[[2-(3-fluoro-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide
CID 133251285
2-[[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclopentylpropanamide
CID 132624631
N-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]propanamide
CID 132633095
(2R)-N-cyclopentyl-2-[[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide
CID 125104235

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide?
The IUPAC name of (2R)-2-[[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide (CID 125095953) is (2R)-2-[[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide.
What is the SMILES notation for (2R)-2-[[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide?
The canonical SMILES for (2R)-2-[[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide is COc1ccc(N(CC(=O)N(Cc2ccccc2F)[C@H](C)C(=O)NC2CCCCC2)S(C)(=O)=O)cc1Cl.
What is the InChIKey of (2R)-2-[[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide?
The InChIKey is OBKSTANSSUEXAA-GOSISDBHSA-N. The full InChI is InChI=1S/C26H33ClFN3O5S/c1-18(26(33)29-20-10-5-4-6-11-20)30(16-19-9-7-8-12-23(19)28)25(32)17-31(37(3,34)35)21-13-14-24(36-2)22(27)15-21/h7-9,12-15,18,20H,4-6,10-11,16-17H2,1-3H3,(H,29,33)/t18-/m1/s1.
What are the key properties of (2R)-2-[[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide?
(2R)-2-[[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide has a molecular weight of 554.08 g/mol, XLogP of 4.12, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide is sourced from PubChem (CID 125095953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).