N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide

C28H37Cl2N3O5S — CID 132635379

IUPACN-[1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide
SMILESCOc1ccccc1N(CCCC(=O)N(Cc1c(Cl)cccc1Cl)C(C)C(=O)NC1CCCCC1)S(C)(=O)=O
InChIInChI=1S/C28H37Cl2N3O5S/c1-20(28(35)31-21-11-5-4-6-12-21)32(19-22-23(29)13-9-14-24(22)30)27(34)17-10-18-33(39(3,36)37)25-15-7-8-16-26(25)38-2/h7-9,13-16,20-21H,4-6,10-12,17-19H2,1-3H3,(H,31,35)
InChIKeyJDWXAQUUYCPTJF-UHFFFAOYSA-N
MW598.59 g/mol
LogP5.41
Rot. Bonds12

About N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide

N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide (PubChem CID 132635379) has the molecular formula C28H37Cl2N3O5S and a molecular weight of 598.59 g/mol. Its IUPAC name is N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide.

Molecular Properties

Compound NameN-[1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide
PubChem CID132635379
Molecular FormulaC28H37Cl2N3O5S
Molecular Weight598.59 g/mol
Exact Mass597.18
IUPAC NameN-[1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide
SMILESCOc1ccccc1N(CCCC(=O)N(Cc1c(Cl)cccc1Cl)C(C)C(=O)NC1CCCCC1)S(C)(=O)=O
InChIInChI=1S/C28H37Cl2N3O5S/c1-20(28(35)31-21-11-5-4-6-12-21)32(19-22-23(29)13-9-14-24(22)30)27(34)17-10-18-33(39(3,36)37)25-15-7-8-16-26(25)38-2/h7-9,13-16,20-21H,4-6,10-12,17-19H2,1-3H3,(H,31,35)
InChIKeyJDWXAQUUYCPTJF-UHFFFAOYSA-N
XLogP5.41
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.59
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2-chlorophenyl)methyl]-N-[1-(cyclopentylamino)-1-oxopropan-2-yl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide
CID 132627001
N-benzyl-N-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide
CID 125056748
N-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(2,4-dichlorophenyl)methyl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide
CID 125055690
N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(4-fluoro-N-methylsulfonylanilino)butanamide
CID 100505011
N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl]amino]butanamide
CID 132640231
N-[(2R)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide
CID 100598207
N-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(3-methyl-N-methylsulfonylanilino)butanamide
CID 125062742
N-[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl]-4-(2-methoxy-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]butanamide
CID 125062690
N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(2-methoxy-N-methylsulfonylanilino)-N-(2-phenylethyl)butanamide
CID 100521315
N-[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(2,5-dimethyl-N-methylsulfonylanilino)butanamide
CID 125060920
4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[1-(cyclopentylamino)-1-oxopropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]butanamide
CID 132636143
N-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(4-ethyl-N-methylsulfonylanilino)butanamide
CID 125055756

Frequently Asked Questions

What is the IUPAC name of N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide?
The IUPAC name of N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide (CID 132635379) is N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide.
What is the SMILES notation for N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide?
The canonical SMILES for N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide is COc1ccccc1N(CCCC(=O)N(Cc1c(Cl)cccc1Cl)C(C)C(=O)NC1CCCCC1)S(C)(=O)=O.
What is the InChIKey of N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide?
The InChIKey is JDWXAQUUYCPTJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37Cl2N3O5S/c1-20(28(35)31-21-11-5-4-6-12-21)32(19-22-23(29)13-9-14-24(22)30)27(34)17-10-18-33(39(3,36)37)25-15-7-8-16-26(25)38-2/h7-9,13-16,20-21H,4-6,10-12,17-19H2,1-3H3,(H,31,35).
What are the key properties of N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide?
N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide has a molecular weight of 598.59 g/mol, XLogP of 5.41, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide is sourced from PubChem (CID 132635379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).