N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(2,4-dichlorophenyl)methyl]-4-(2,5-dimethyl-N-methylsulfonylanilino)butanamide

C29H39Cl2N3O4S — CID 132634941

IUPACN-[1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(2,4-dichlorophenyl)methyl]-4-(2,5-dimethyl-N-methylsulfonylanilino)butanamide
SMILESCc1ccc(C)c(N(CCCC(=O)N(Cc2ccc(Cl)cc2Cl)C(C)C(=O)NC2CCCCC2)S(C)(=O)=O)c1
InChIInChI=1S/C29H39Cl2N3O4S/c1-20-12-13-21(2)27(17-20)34(39(4,37)38)16-8-11-28(35)33(19-23-14-15-24(30)18-26(23)31)22(3)29(36)32-25-9-6-5-7-10-25/h12-15,17-18,22,25H,5-11,16,19H2,1-4H3,(H,32,36)
InChIKeyQTPFSDFGDKWWTK-UHFFFAOYSA-N
MW596.62 g/mol
LogP6.02
Rot. Bonds11

About N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(2,4-dichlorophenyl)methyl]-4-(2,5-dimethyl-N-methylsulfonylanilino)butanamide

N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(2,4-dichlorophenyl)methyl]-4-(2,5-dimethyl-N-methylsulfonylanilino)butanamide (PubChem CID 132634941) has the molecular formula C29H39Cl2N3O4S and a molecular weight of 596.62 g/mol. Its IUPAC name is N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(2,4-dichlorophenyl)methyl]-4-(2,5-dimethyl-N-methylsulfonylanilino)butanamide.

Molecular Properties

Compound NameN-[1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(2,4-dichlorophenyl)methyl]-4-(2,5-dimethyl-N-methylsulfonylanilino)butanamide
PubChem CID132634941
Molecular FormulaC29H39Cl2N3O4S
Molecular Weight596.62 g/mol
Exact Mass595.20
IUPAC NameN-[1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(2,4-dichlorophenyl)methyl]-4-(2,5-dimethyl-N-methylsulfonylanilino)butanamide
SMILESCc1ccc(C)c(N(CCCC(=O)N(Cc2ccc(Cl)cc2Cl)C(C)C(=O)NC2CCCCC2)S(C)(=O)=O)c1
InChIInChI=1S/C29H39Cl2N3O4S/c1-20-12-13-21(2)27(17-20)34(39(4,37)38)16-8-11-28(35)33(19-23-14-15-24(30)18-26(23)31)22(3)29(36)32-25-9-6-5-7-10-25/h12-15,17-18,22,25H,5-11,16,19H2,1-4H3,(H,32,36)
InChIKeyQTPFSDFGDKWWTK-UHFFFAOYSA-N
XLogP6.02
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.62
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2-chlorophenyl)methyl]-N-[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl]-4-(2,5-dimethyl-N-methylsulfonylanilino)butanamide
CID 125062237
N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(2,4-dichlorophenyl)methyl]-4-(4-methyl-N-methylsulfonylanilino)butanamide
CID 132632409
4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(4-methylphenyl)methyl]butanamide
CID 125050393
4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(4-methylphenyl)methyl]butanamide
CID 132628951
N-[(2,4-dichlorophenyl)methyl]-4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[1-(methylamino)-1-oxopropan-2-yl]butanamide
CID 132684554
4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(2-methylphenyl)methyl]butanamide
CID 125056060
N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]butanamide
CID 132625449
N-[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(2,5-dimethyl-N-methylsulfonylanilino)butanamide
CID 125060920
N-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(2,4-dichlorophenyl)methyl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide
CID 125055690
4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[1-(cyclopentylamino)-1-oxopropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]butanamide
CID 132636143
N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(4-fluorophenyl)methyl]butanamide
CID 132626208
N-[(4-bromophenyl)methyl]-4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[1-(cyclohexylamino)-1-oxopropan-2-yl]butanamide
CID 133175465

Frequently Asked Questions

What is the IUPAC name of N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(2,4-dichlorophenyl)methyl]-4-(2,5-dimethyl-N-methylsulfonylanilino)butanamide?
The IUPAC name of N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(2,4-dichlorophenyl)methyl]-4-(2,5-dimethyl-N-methylsulfonylanilino)butanamide (CID 132634941) is N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(2,4-dichlorophenyl)methyl]-4-(2,5-dimethyl-N-methylsulfonylanilino)butanamide.
What is the SMILES notation for N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(2,4-dichlorophenyl)methyl]-4-(2,5-dimethyl-N-methylsulfonylanilino)butanamide?
The canonical SMILES for N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(2,4-dichlorophenyl)methyl]-4-(2,5-dimethyl-N-methylsulfonylanilino)butanamide is Cc1ccc(C)c(N(CCCC(=O)N(Cc2ccc(Cl)cc2Cl)C(C)C(=O)NC2CCCCC2)S(C)(=O)=O)c1.
What is the InChIKey of N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(2,4-dichlorophenyl)methyl]-4-(2,5-dimethyl-N-methylsulfonylanilino)butanamide?
The InChIKey is QTPFSDFGDKWWTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39Cl2N3O4S/c1-20-12-13-21(2)27(17-20)34(39(4,37)38)16-8-11-28(35)33(19-23-14-15-24(30)18-26(23)31)22(3)29(36)32-25-9-6-5-7-10-25/h12-15,17-18,22,25H,5-11,16,19H2,1-4H3,(H,32,36).
What are the key properties of N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(2,4-dichlorophenyl)methyl]-4-(2,5-dimethyl-N-methylsulfonylanilino)butanamide?
N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(2,4-dichlorophenyl)methyl]-4-(2,5-dimethyl-N-methylsulfonylanilino)butanamide has a molecular weight of 596.62 g/mol, XLogP of 6.02, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(2,4-dichlorophenyl)methyl]-4-(2,5-dimethyl-N-methylsulfonylanilino)butanamide is sourced from PubChem (CID 132634941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).