N-[1-(cyclopentylamino)-1-oxopropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]-4-(4-ethoxy-N-methylsulfonylanilino)butanamide

C28H37Cl2N3O5S — CID 132635390

IUPACN-[1-(cyclopentylamino)-1-oxopropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]-4-(4-ethoxy-N-methylsulfonylanilino)butanamide
SMILESCCOc1ccc(N(CCCC(=O)N(Cc2ccc(Cl)c(Cl)c2)C(C)C(=O)NC2CCCC2)S(C)(=O)=O)cc1
InChIInChI=1S/C28H37Cl2N3O5S/c1-4-38-24-14-12-23(13-15-24)33(39(3,36)37)17-7-10-27(34)32(19-21-11-16-25(29)26(30)18-21)20(2)28(35)31-22-8-5-6-9-22/h11-16,18,20,22H,4-10,17,19H2,1-3H3,(H,31,35)
InChIKeyDRHWURCXJACILR-UHFFFAOYSA-N
MW598.59 g/mol
LogP5.41
Rot. Bonds13

About N-[1-(cyclopentylamino)-1-oxopropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]-4-(4-ethoxy-N-methylsulfonylanilino)butanamide

N-[1-(cyclopentylamino)-1-oxopropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]-4-(4-ethoxy-N-methylsulfonylanilino)butanamide (PubChem CID 132635390) has the molecular formula C28H37Cl2N3O5S and a molecular weight of 598.59 g/mol. Its IUPAC name is N-[1-(cyclopentylamino)-1-oxopropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]-4-(4-ethoxy-N-methylsulfonylanilino)butanamide.

Molecular Properties

Compound NameN-[1-(cyclopentylamino)-1-oxopropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]-4-(4-ethoxy-N-methylsulfonylanilino)butanamide
PubChem CID132635390
Molecular FormulaC28H37Cl2N3O5S
Molecular Weight598.59 g/mol
Exact Mass597.18
IUPAC NameN-[1-(cyclopentylamino)-1-oxopropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]-4-(4-ethoxy-N-methylsulfonylanilino)butanamide
SMILESCCOc1ccc(N(CCCC(=O)N(Cc2ccc(Cl)c(Cl)c2)C(C)C(=O)NC2CCCC2)S(C)(=O)=O)cc1
InChIInChI=1S/C28H37Cl2N3O5S/c1-4-38-24-14-12-23(13-15-24)33(39(3,36)37)17-7-10-27(34)32(19-21-11-16-25(29)26(30)18-21)20(2)28(35)31-22-8-5-6-9-22/h11-16,18,20,22H,4-10,17,19H2,1-3H3,(H,31,35)
InChIKeyDRHWURCXJACILR-UHFFFAOYSA-N
XLogP5.41
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.59
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[4-(4-ethoxy-N-methylsulfonylanilino)butanoyl]amino]butanamide
CID 132640234
N-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]-4-(4-methoxy-N-methylsulfonylanilino)butanamide
CID 125059040
N-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]-4-(4-ethyl-N-methylsulfonylanilino)butanamide
CID 125062068
N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]-4-(4-ethyl-N-methylsulfonylanilino)butanamide
CID 100500778
N-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]-4-(3,5-dimethyl-N-methylsulfonylanilino)butanamide
CID 125052445
N-[1-(cyclopentylamino)-1-oxopropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(4-ethoxy-N-methylsulfonylanilino)butanamide
CID 132635388
N-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]-4-(2-ethoxy-N-methylsulfonylanilino)butanamide
CID 125060234
N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]-4-(3,4-difluoro-N-methylsulfonylanilino)butanamide
CID 100500844
N-[(2-chlorophenyl)methyl]-N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(4-ethoxy-N-methylsulfonylanilino)butanamide
CID 132631712
N-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(4-ethoxy-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]butanamide
CID 125060562
N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]-4-(3-methyl-N-methylsulfonylanilino)butanamide
CID 100500448
N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]-4-(2-methyl-N-methylsulfonylanilino)butanamide
CID 100500657

Frequently Asked Questions

What is the IUPAC name of N-[1-(cyclopentylamino)-1-oxopropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]-4-(4-ethoxy-N-methylsulfonylanilino)butanamide?
The IUPAC name of N-[1-(cyclopentylamino)-1-oxopropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]-4-(4-ethoxy-N-methylsulfonylanilino)butanamide (CID 132635390) is N-[1-(cyclopentylamino)-1-oxopropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]-4-(4-ethoxy-N-methylsulfonylanilino)butanamide.
What is the SMILES notation for N-[1-(cyclopentylamino)-1-oxopropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]-4-(4-ethoxy-N-methylsulfonylanilino)butanamide?
The canonical SMILES for N-[1-(cyclopentylamino)-1-oxopropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]-4-(4-ethoxy-N-methylsulfonylanilino)butanamide is CCOc1ccc(N(CCCC(=O)N(Cc2ccc(Cl)c(Cl)c2)C(C)C(=O)NC2CCCC2)S(C)(=O)=O)cc1.
What is the InChIKey of N-[1-(cyclopentylamino)-1-oxopropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]-4-(4-ethoxy-N-methylsulfonylanilino)butanamide?
The InChIKey is DRHWURCXJACILR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37Cl2N3O5S/c1-4-38-24-14-12-23(13-15-24)33(39(3,36)37)17-7-10-27(34)32(19-21-11-16-25(29)26(30)18-21)20(2)28(35)31-22-8-5-6-9-22/h11-16,18,20,22H,4-10,17,19H2,1-3H3,(H,31,35).
What are the key properties of N-[1-(cyclopentylamino)-1-oxopropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]-4-(4-ethoxy-N-methylsulfonylanilino)butanamide?
N-[1-(cyclopentylamino)-1-oxopropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]-4-(4-ethoxy-N-methylsulfonylanilino)butanamide has a molecular weight of 598.59 g/mol, XLogP of 5.41, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(cyclopentylamino)-1-oxopropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]-4-(4-ethoxy-N-methylsulfonylanilino)butanamide is sourced from PubChem (CID 132635390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).