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

C27H34Cl2FN3O4S — CID 132633103

IUPACN-[1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(2,5-dichloro-N-methylsulfonylanilino)-N-[(4-fluorophenyl)methyl]butanamide
SMILESCC(C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)CCCN(c1cc(Cl)ccc1Cl)S(C)(=O)=O
InChIInChI=1S/C27H34Cl2FN3O4S/c1-19(27(35)31-23-7-4-3-5-8-23)32(18-20-10-13-22(30)14-11-20)26(34)9-6-16-33(38(2,36)37)25-17-21(28)12-15-24(25)29/h10-15,17,19,23H,3-9,16,18H2,1-2H3,(H,31,35)
InChIKeyFMZNHXVCFVHHSD-UHFFFAOYSA-N
MW586.56 g/mol
LogP5.54
Rot. Bonds11

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

N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(2,5-dichloro-N-methylsulfonylanilino)-N-[(4-fluorophenyl)methyl]butanamide (PubChem CID 132633103) has the molecular formula C27H34Cl2FN3O4S and a molecular weight of 586.56 g/mol. Its IUPAC name is N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(2,5-dichloro-N-methylsulfonylanilino)-N-[(4-fluorophenyl)methyl]butanamide.

Molecular Properties

Compound NameN-[1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(2,5-dichloro-N-methylsulfonylanilino)-N-[(4-fluorophenyl)methyl]butanamide
PubChem CID132633103
Molecular FormulaC27H34Cl2FN3O4S
Molecular Weight586.56 g/mol
Exact Mass585.16
IUPAC NameN-[1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(2,5-dichloro-N-methylsulfonylanilino)-N-[(4-fluorophenyl)methyl]butanamide
SMILESCC(C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)CCCN(c1cc(Cl)ccc1Cl)S(C)(=O)=O
InChIInChI=1S/C27H34Cl2FN3O4S/c1-19(27(35)31-23-7-4-3-5-8-23)32(18-20-10-13-22(30)14-11-20)26(34)9-6-16-33(38(2,36)37)25-17-21(28)12-15-24(25)29/h10-15,17,19,23H,3-9,16,18H2,1-2H3,(H,31,35)
InChIKeyFMZNHXVCFVHHSD-UHFFFAOYSA-N
XLogP5.54
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.56
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2,5-dichloro-N-methylsulfonylanilino)-N-[(4-fluorophenyl)methyl]butanamide
CID 133249070
4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(4-methylphenyl)methyl]butanamide
CID 125050393
N-[(2-chlorophenyl)methyl]-N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(2,5-dichloro-N-methylsulfonylanilino)butanamide
CID 132636145
4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(4-methylphenyl)methyl]butanamide
CID 132628951
N-[(2-chlorophenyl)methyl]-N-[1-(cyclopentylamino)-1-oxopropan-2-yl]-4-(2,5-dichloro-N-methylsulfonylanilino)butanamide
CID 132633508
N-[(4-bromophenyl)methyl]-4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[1-(cyclohexylamino)-1-oxopropan-2-yl]butanamide
CID 133175465
2-[4-(5-chloro-2-methyl-N-methylsulfonylanilino)butanoyl-[(4-fluorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 132632024
2-[(4-chlorophenyl)methyl-[2-(2,5-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 132630998
N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(4-fluorophenyl)methyl]butanamide
CID 132626208
N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]-4-(3,4-difluoro-N-methylsulfonylanilino)butanamide
CID 100500844
N-cyclopentyl-2-[4-(2,5-dichloro-N-methylsulfonylanilino)butanoyl-[(4-methylphenyl)methyl]amino]butanamide
CID 132632470
4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(4-fluorophenyl)methyl]butanamide
CID 132632220

Frequently Asked Questions

What is the IUPAC name of N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(2,5-dichloro-N-methylsulfonylanilino)-N-[(4-fluorophenyl)methyl]butanamide?
The IUPAC name of N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(2,5-dichloro-N-methylsulfonylanilino)-N-[(4-fluorophenyl)methyl]butanamide (CID 132633103) is N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(2,5-dichloro-N-methylsulfonylanilino)-N-[(4-fluorophenyl)methyl]butanamide.
What is the SMILES notation for N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(2,5-dichloro-N-methylsulfonylanilino)-N-[(4-fluorophenyl)methyl]butanamide?
The canonical SMILES for N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(2,5-dichloro-N-methylsulfonylanilino)-N-[(4-fluorophenyl)methyl]butanamide is CC(C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)CCCN(c1cc(Cl)ccc1Cl)S(C)(=O)=O.
What is the InChIKey of N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(2,5-dichloro-N-methylsulfonylanilino)-N-[(4-fluorophenyl)methyl]butanamide?
The InChIKey is FMZNHXVCFVHHSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34Cl2FN3O4S/c1-19(27(35)31-23-7-4-3-5-8-23)32(18-20-10-13-22(30)14-11-20)26(34)9-6-16-33(38(2,36)37)25-17-21(28)12-15-24(25)29/h10-15,17,19,23H,3-9,16,18H2,1-2H3,(H,31,35).
What are the key properties of N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(2,5-dichloro-N-methylsulfonylanilino)-N-[(4-fluorophenyl)methyl]butanamide?
N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(2,5-dichloro-N-methylsulfonylanilino)-N-[(4-fluorophenyl)methyl]butanamide has a molecular weight of 586.56 g/mol, XLogP of 5.54, 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]-4-(2,5-dichloro-N-methylsulfonylanilino)-N-[(4-fluorophenyl)methyl]butanamide is sourced from PubChem (CID 132633103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).