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

C28H37ClFN3O5S — CID 132632220

IUPAC4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(4-fluorophenyl)methyl]butanamide
SMILESCOc1ccc(N(CCCC(=O)N(Cc2ccc(F)cc2)C(C)C(=O)NC2CCCCC2)S(C)(=O)=O)cc1Cl
InChIInChI=1S/C28H37ClFN3O5S/c1-20(28(35)31-23-8-5-4-6-9-23)32(19-21-11-13-22(30)14-12-21)27(34)10-7-17-33(39(3,36)37)24-15-16-26(38-2)25(29)18-24/h11-16,18,20,23H,4-10,17,19H2,1-3H3,(H,31,35)
InChIKeyVNNMDDSRYXRBAE-UHFFFAOYSA-N
MW582.14 g/mol
LogP4.90
Rot. Bonds12

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

4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(4-fluorophenyl)methyl]butanamide (PubChem CID 132632220) has the molecular formula C28H37ClFN3O5S and a molecular weight of 582.14 g/mol. Its IUPAC name is 4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(4-fluorophenyl)methyl]butanamide.

Molecular Properties

Compound Name4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(4-fluorophenyl)methyl]butanamide
PubChem CID132632220
Molecular FormulaC28H37ClFN3O5S
Molecular Weight582.14 g/mol
Exact Mass581.21
IUPAC Name4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(4-fluorophenyl)methyl]butanamide
SMILESCOc1ccc(N(CCCC(=O)N(Cc2ccc(F)cc2)C(C)C(=O)NC2CCCCC2)S(C)(=O)=O)cc1Cl
InChIInChI=1S/C28H37ClFN3O5S/c1-20(28(35)31-23-8-5-4-6-9-23)32(19-21-11-13-22(30)14-12-21)27(34)10-7-17-33(39(3,36)37)24-15-16-26(38-2)25(29)18-24/h11-16,18,20,23H,4-10,17,19H2,1-3H3,(H,31,35)
InChIKeyVNNMDDSRYXRBAE-UHFFFAOYSA-N
XLogP4.90
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.14
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(4-methoxyphenyl)methyl]butanamide
CID 132634512
N-benzyl-4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[1-(cyclohexylamino)-1-oxopropan-2-yl]butanamide
CID 132629346
4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(3-methylphenyl)methyl]butanamide
CID 125061808
2-[4-(3-chloro-4-methoxy-N-methylsulfonylanilino)butanoyl-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 132637083
N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(4-fluorophenyl)methyl]butanamide
CID 125070067
(2S)-2-[4-(3-chloro-4-methoxy-N-methylsulfonylanilino)butanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100579899
4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(4-chlorophenyl)methyl]-N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
CID 133177768
(2S)-2-[[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide
CID 100513719
(2R)-N-cyclohexyl-2-[[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]propanamide
CID 125056797
N-[(4-bromophenyl)methyl]-4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
CID 133253342
2-[4-(3-chloro-4-methoxy-N-methylsulfonylanilino)butanoyl-[(4-fluorophenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 132688832
N-[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl]-N-[(4-fluorophenyl)methyl]-4-(4-methyl-N-methylsulfonylanilino)butanamide
CID 125056745

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(4-fluorophenyl)methyl]butanamide?
The IUPAC name of 4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(4-fluorophenyl)methyl]butanamide (CID 132632220) is 4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(4-fluorophenyl)methyl]butanamide.
What is the SMILES notation for 4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(4-fluorophenyl)methyl]butanamide?
The canonical SMILES for 4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(4-fluorophenyl)methyl]butanamide is COc1ccc(N(CCCC(=O)N(Cc2ccc(F)cc2)C(C)C(=O)NC2CCCCC2)S(C)(=O)=O)cc1Cl.
What is the InChIKey of 4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(4-fluorophenyl)methyl]butanamide?
The InChIKey is VNNMDDSRYXRBAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37ClFN3O5S/c1-20(28(35)31-23-8-5-4-6-9-23)32(19-21-11-13-22(30)14-12-21)27(34)10-7-17-33(39(3,36)37)24-15-16-26(38-2)25(29)18-24/h11-16,18,20,23H,4-10,17,19H2,1-3H3,(H,31,35).
What are the key properties of 4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(4-fluorophenyl)methyl]butanamide?
4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(4-fluorophenyl)methyl]butanamide has a molecular weight of 582.14 g/mol, XLogP of 4.90, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(4-fluorophenyl)methyl]butanamide is sourced from PubChem (CID 132632220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).