N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(3,4-difluoro-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]butanamide

C28H37F2N3O4S — CID 132626777

IUPACN-[1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(3,4-difluoro-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]butanamide
SMILESCc1ccc(CN(C(=O)CCCN(c2ccc(F)c(F)c2)S(C)(=O)=O)C(C)C(=O)NC2CCCCC2)cc1
InChIInChI=1S/C28H37F2N3O4S/c1-20-11-13-22(14-12-20)19-32(21(2)28(35)31-23-8-5-4-6-9-23)27(34)10-7-17-33(38(3,36)37)24-15-16-25(29)26(30)18-24/h11-16,18,21,23H,4-10,17,19H2,1-3H3,(H,31,35)
InChIKeyBNCUSQBWIIJQHN-UHFFFAOYSA-N
MW549.68 g/mol
LogP4.69
Rot. Bonds11

About N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(3,4-difluoro-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]butanamide

N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(3,4-difluoro-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]butanamide (PubChem CID 132626777) has the molecular formula C28H37F2N3O4S and a molecular weight of 549.68 g/mol. Its IUPAC name is N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(3,4-difluoro-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]butanamide.

Molecular Properties

Compound NameN-[1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(3,4-difluoro-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]butanamide
PubChem CID132626777
Molecular FormulaC28H37F2N3O4S
Molecular Weight549.68 g/mol
Exact Mass549.25
IUPAC NameN-[1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(3,4-difluoro-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]butanamide
SMILESCc1ccc(CN(C(=O)CCCN(c2ccc(F)c(F)c2)S(C)(=O)=O)C(C)C(=O)NC2CCCCC2)cc1
InChIInChI=1S/C28H37F2N3O4S/c1-20-11-13-22(14-12-20)19-32(21(2)28(35)31-23-8-5-4-6-9-23)27(34)10-7-17-33(38(3,36)37)24-15-16-25(29)26(30)18-24/h11-16,18,21,23H,4-10,17,19H2,1-3H3,(H,31,35)
InChIKeyBNCUSQBWIIJQHN-UHFFFAOYSA-N
XLogP4.69
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.68
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4-bromophenyl)methyl]-N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(3,4-difluoro-N-methylsulfonylanilino)butanamide
CID 133175546
(2R)-N-cyclohexyl-2-[[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide
CID 125057892
N-[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl]-N-[(4-fluorophenyl)methyl]-4-(4-methyl-N-methylsulfonylanilino)butanamide
CID 125056745
N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]-4-(3,4-difluoro-N-methylsulfonylanilino)butanamide
CID 100500844
4-(3-chloro-N-methylsulfonylanilino)-N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(4-methylphenyl)methyl]butanamide
CID 132626631
N-[(4-bromophenyl)methyl]-N-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(4-methyl-N-methylsulfonylanilino)butanamide
CID 125079951
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-[1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(4-fluorophenyl)methyl]butanamide
CID 132626208
2-[(4-chlorophenyl)methyl-[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 132625534
(2R)-N-cyclohexyl-2-[4-(3,4-difluoro-N-methylsulfonylanilino)butanoyl-[(4-methoxyphenyl)methyl]amino]butanamide
CID 100600578
N-[(3-chlorophenyl)methyl]-N-[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl]-4-(4-methyl-N-methylsulfonylanilino)butanamide
CID 125080847

Frequently Asked Questions

What is the IUPAC name of N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(3,4-difluoro-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]butanamide?
The IUPAC name of N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(3,4-difluoro-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]butanamide (CID 132626777) is N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(3,4-difluoro-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]butanamide.
What is the SMILES notation for N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(3,4-difluoro-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]butanamide?
The canonical SMILES for N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(3,4-difluoro-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]butanamide is Cc1ccc(CN(C(=O)CCCN(c2ccc(F)c(F)c2)S(C)(=O)=O)C(C)C(=O)NC2CCCCC2)cc1.
What is the InChIKey of N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(3,4-difluoro-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]butanamide?
The InChIKey is BNCUSQBWIIJQHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37F2N3O4S/c1-20-11-13-22(14-12-20)19-32(21(2)28(35)31-23-8-5-4-6-9-23)27(34)10-7-17-33(38(3,36)37)24-15-16-25(29)26(30)18-24/h11-16,18,21,23H,4-10,17,19H2,1-3H3,(H,31,35).
What are the key properties of N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(3,4-difluoro-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]butanamide?
N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(3,4-difluoro-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]butanamide has a molecular weight of 549.68 g/mol, XLogP of 4.69, 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-(3,4-difluoro-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]butanamide is sourced from PubChem (CID 132626777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).