4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(1R)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]butanamide

C26H36ClN3O3S — CID 125048957

IUPAC4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(1R)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]butanamide
SMILESCc1c(Cl)cccc1N(CCCC(=O)N[C@H](C)c1ccc(N2CCC(C)CC2)cc1)S(C)(=O)=O
InChIInChI=1S/C26H36ClN3O3S/c1-19-14-17-29(18-15-19)23-12-10-22(11-13-23)21(3)28-26(31)9-6-16-30(34(4,32)33)25-8-5-7-24(27)20(25)2/h5,7-8,10-13,19,21H,6,9,14-18H2,1-4H3,(H,28,31)/t21-/m1/s1
InChIKeyDJROYMGNELSXKI-OAQYLSRUSA-N
MW506.11 g/mol
LogP5.31
Rot. Bonds9

About 4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(1R)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]butanamide

4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(1R)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]butanamide (PubChem CID 125048957) has the molecular formula C26H36ClN3O3S and a molecular weight of 506.11 g/mol. Its IUPAC name is 4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(1R)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]butanamide.

Molecular Properties

Compound Name4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(1R)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]butanamide
PubChem CID125048957
Molecular FormulaC26H36ClN3O3S
Molecular Weight506.11 g/mol
Exact Mass505.22
IUPAC Name4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(1R)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]butanamide
SMILESCc1c(Cl)cccc1N(CCCC(=O)N[C@H](C)c1ccc(N2CCC(C)CC2)cc1)S(C)(=O)=O
InChIInChI=1S/C26H36ClN3O3S/c1-19-14-17-29(18-15-19)23-12-10-22(11-13-23)21(3)28-26(31)9-6-16-30(34(4,32)33)25-8-5-7-24(27)20(25)2/h5,7-8,10-13,19,21H,6,9,14-18H2,1-4H3,(H,28,31)/t21-/m1/s1
InChIKeyDJROYMGNELSXKI-OAQYLSRUSA-N
XLogP5.31
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.11
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[1-(4-fluorophenyl)ethyl]butanamide
CID 53287837
4-(2-methyl-N-methylsulfonylanilino)-N-[1-[4-(3-methylpiperidin-1-yl)phenyl]ethyl]butanamide
CID 133219457
N-(3-chloro-2-methylphenyl)-N-[4-(4-methylpiperidin-1-yl)-4-oxobutyl]methanesulfonamide
CID 100545028
N-(3-chloro-2-methylphenyl)-N-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]methanesulfonamide
CID 113143969
N-[(1R)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]-2-(N-methylsulfonylanilino)acetamide
CID 30217444
2-[N-(benzenesulfonyl)-2,3-dimethylanilino]-N-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]acetamide
CID 43897652
4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(1R)-1-(2,5-dimethylphenyl)ethyl]butanamide
CID 99132553
2-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-[(1R)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]acetamide
CID 100736246
2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[1-(4-piperidin-1-ylphenyl)ethyl]acetamide
CID 43894924
2-(3-fluoro-N-methylsulfonylanilino)-N-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]acetamide
CID 43897921
4-(2,3-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(4-methoxyphenyl)ethyl]butanamide
CID 99132422
4-(2,3-dimethyl-N-methylsulfonylanilino)-N-[1-(3,4-dimethylphenyl)ethyl]butanamide
CID 132665199

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(1R)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]butanamide?
The IUPAC name of 4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(1R)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]butanamide (CID 125048957) is 4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(1R)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]butanamide.
What is the SMILES notation for 4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(1R)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]butanamide?
The canonical SMILES for 4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(1R)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]butanamide is Cc1c(Cl)cccc1N(CCCC(=O)N[C@H](C)c1ccc(N2CCC(C)CC2)cc1)S(C)(=O)=O.
What is the InChIKey of 4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(1R)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]butanamide?
The InChIKey is DJROYMGNELSXKI-OAQYLSRUSA-N. The full InChI is InChI=1S/C26H36ClN3O3S/c1-19-14-17-29(18-15-19)23-12-10-22(11-13-23)21(3)28-26(31)9-6-16-30(34(4,32)33)25-8-5-7-24(27)20(25)2/h5,7-8,10-13,19,21H,6,9,14-18H2,1-4H3,(H,28,31)/t21-/m1/s1.
What are the key properties of 4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(1R)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]butanamide?
4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(1R)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]butanamide has a molecular weight of 506.11 g/mol, XLogP of 5.31, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(1R)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]butanamide is sourced from PubChem (CID 125048957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).