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

C28H38ClN3O4S — CID 132626630

IUPAC4-(3-chloro-N-methylsulfonylanilino)-N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(3-methylphenyl)methyl]butanamide
SMILESCc1cccc(CN(C(=O)CCCN(c2cccc(Cl)c2)S(C)(=O)=O)C(C)C(=O)NC2CCCCC2)c1
InChIInChI=1S/C28H38ClN3O4S/c1-21-10-7-11-23(18-21)20-31(22(2)28(34)30-25-13-5-4-6-14-25)27(33)16-9-17-32(37(3,35)36)26-15-8-12-24(29)19-26/h7-8,10-12,15,18-19,22,25H,4-6,9,13-14,16-17,20H2,1-3H3,(H,30,34)
InChIKeyMFTSYPMWMJEDGD-UHFFFAOYSA-N
MW548.15 g/mol
LogP5.06
Rot. Bonds11

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

4-(3-chloro-N-methylsulfonylanilino)-N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(3-methylphenyl)methyl]butanamide (PubChem CID 132626630) has the molecular formula C28H38ClN3O4S and a molecular weight of 548.15 g/mol. Its IUPAC name is 4-(3-chloro-N-methylsulfonylanilino)-N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(3-methylphenyl)methyl]butanamide.

Molecular Properties

Compound Name4-(3-chloro-N-methylsulfonylanilino)-N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(3-methylphenyl)methyl]butanamide
PubChem CID132626630
Molecular FormulaC28H38ClN3O4S
Molecular Weight548.15 g/mol
Exact Mass547.23
IUPAC Name4-(3-chloro-N-methylsulfonylanilino)-N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(3-methylphenyl)methyl]butanamide
SMILESCc1cccc(CN(C(=O)CCCN(c2cccc(Cl)c2)S(C)(=O)=O)C(C)C(=O)NC2CCCCC2)c1
InChIInChI=1S/C28H38ClN3O4S/c1-21-10-7-11-23(18-21)20-31(22(2)28(34)30-25-13-5-4-6-14-25)27(33)16-9-17-32(37(3,35)36)26-15-8-12-24(29)19-26/h7-8,10-12,15,18-19,22,25H,4-6,9,13-14,16-17,20H2,1-3H3,(H,30,34)
InChIKeyMFTSYPMWMJEDGD-UHFFFAOYSA-N
XLogP5.06
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.15
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(3-chloro-N-methylsulfonylanilino)-N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(4-methylphenyl)methyl]butanamide
CID 132626631
N-[(3-chlorophenyl)methyl]-N-[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl]-4-(4-methyl-N-methylsulfonylanilino)butanamide
CID 125080847
N-benzyl-N-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(3-methyl-N-methylsulfonylanilino)butanamide
CID 125056160
N-[(3-chlorophenyl)methyl]-N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3-methyl-N-methylsulfonylanilino)butanamide
CID 125083521
N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]-4-(3-methyl-N-methylsulfonylanilino)butanamide
CID 100500448
(2R)-2-[(3-chlorophenyl)methyl-[2-(3-methyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 125080907
N-[(3-bromophenyl)methyl]-N-[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl]-4-(3-methyl-N-methylsulfonylanilino)butanamide
CID 125100635
N-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(4-ethyl-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]butanamide
CID 125062695
N-[(3-chlorophenyl)methyl]-N-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(4-ethyl-N-methylsulfonylanilino)butanamide
CID 125092165
4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(3-methylphenyl)methyl]butanamide
CID 125061808
N-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(3-methyl-N-methylsulfonylanilino)butanamide
CID 125062742
4-(3-chloro-N-methylsulfonylanilino)-N-[(2-chlorophenyl)methyl]-N-[1-(cyclohexylamino)-1-oxopropan-2-yl]butanamide
CID 132629953

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-N-methylsulfonylanilino)-N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(3-methylphenyl)methyl]butanamide?
The IUPAC name of 4-(3-chloro-N-methylsulfonylanilino)-N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(3-methylphenyl)methyl]butanamide (CID 132626630) is 4-(3-chloro-N-methylsulfonylanilino)-N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(3-methylphenyl)methyl]butanamide.
What is the SMILES notation for 4-(3-chloro-N-methylsulfonylanilino)-N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(3-methylphenyl)methyl]butanamide?
The canonical SMILES for 4-(3-chloro-N-methylsulfonylanilino)-N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(3-methylphenyl)methyl]butanamide is Cc1cccc(CN(C(=O)CCCN(c2cccc(Cl)c2)S(C)(=O)=O)C(C)C(=O)NC2CCCCC2)c1.
What is the InChIKey of 4-(3-chloro-N-methylsulfonylanilino)-N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(3-methylphenyl)methyl]butanamide?
The InChIKey is MFTSYPMWMJEDGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38ClN3O4S/c1-21-10-7-11-23(18-21)20-31(22(2)28(34)30-25-13-5-4-6-14-25)27(33)16-9-17-32(37(3,35)36)26-15-8-12-24(29)19-26/h7-8,10-12,15,18-19,22,25H,4-6,9,13-14,16-17,20H2,1-3H3,(H,30,34).
What are the key properties of 4-(3-chloro-N-methylsulfonylanilino)-N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(3-methylphenyl)methyl]butanamide?
4-(3-chloro-N-methylsulfonylanilino)-N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(3-methylphenyl)methyl]butanamide has a molecular weight of 548.15 g/mol, XLogP of 5.06, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-N-methylsulfonylanilino)-N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(3-methylphenyl)methyl]butanamide is sourced from PubChem (CID 132626630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).