2-(4-chloro-3-methylphenyl)-N-[(4-cyanophenyl)methyl]-4-[4-(methanesulfonamido)piperidin-1-yl]-2-methylbutanamide

C26H33ClN4O3S — CID 70801981

IUPAC2-(4-chloro-3-methylphenyl)-N-[(4-cyanophenyl)methyl]-4-[4-(methanesulfonamido)piperidin-1-yl]-2-methylbutanamide
SMILESCc1cc(C(C)(CCN2CCC(NS(C)(=O)=O)CC2)C(=O)NCc2ccc(C#N)cc2)ccc1Cl
InChIInChI=1S/C26H33ClN4O3S/c1-19-16-22(8-9-24(19)27)26(2,25(32)29-18-21-6-4-20(17-28)5-7-21)12-15-31-13-10-23(11-14-31)30-35(3,33)34/h4-9,16,23,30H,10-15,18H2,1-3H3,(H,29,32)
InChIKeyPRWWWLZXALFNRK-UHFFFAOYSA-N
MW517.10 g/mol
LogP3.50
Rot. Bonds9

About 2-(4-chloro-3-methylphenyl)-N-[(4-cyanophenyl)methyl]-4-[4-(methanesulfonamido)piperidin-1-yl]-2-methylbutanamide

2-(4-chloro-3-methylphenyl)-N-[(4-cyanophenyl)methyl]-4-[4-(methanesulfonamido)piperidin-1-yl]-2-methylbutanamide (PubChem CID 70801981) has the molecular formula C26H33ClN4O3S and a molecular weight of 517.10 g/mol. Its IUPAC name is 2-(4-chloro-3-methylphenyl)-N-[(4-cyanophenyl)methyl]-4-[4-(methanesulfonamido)piperidin-1-yl]-2-methylbutanamide.

Molecular Properties

Compound Name2-(4-chloro-3-methylphenyl)-N-[(4-cyanophenyl)methyl]-4-[4-(methanesulfonamido)piperidin-1-yl]-2-methylbutanamide
PubChem CID70801981
Molecular FormulaC26H33ClN4O3S
Molecular Weight517.10 g/mol
Exact Mass516.20
IUPAC Name2-(4-chloro-3-methylphenyl)-N-[(4-cyanophenyl)methyl]-4-[4-(methanesulfonamido)piperidin-1-yl]-2-methylbutanamide
SMILESCc1cc(C(C)(CCN2CCC(NS(C)(=O)=O)CC2)C(=O)NCc2ccc(C#N)cc2)ccc1Cl
InChIInChI=1S/C26H33ClN4O3S/c1-19-16-22(8-9-24(19)27)26(2,25(32)29-18-21-6-4-20(17-28)5-7-21)12-15-31-13-10-23(11-14-31)30-35(3,33)34/h4-9,16,23,30H,10-15,18H2,1-3H3,(H,29,32)
InChIKeyPRWWWLZXALFNRK-UHFFFAOYSA-N
XLogP3.50
TPSA102.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.10
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-(2-amino-4-methylsulfonylpiperidin-1-yl)-N-[(4-cyanophenyl)methyl]-2-(3,4-dichlorophenyl)-2-methylbutanamide
CID 154434613
N-[(4-chlorophenyl)methyl]-2-(3,4-dichlorophenyl)-2-methyl-4-(4-methylsulfonylpiperazin-1-yl)butanamide
CID 25124323
2-(3,4-dichlorophenyl)-2-methyl-4-[4-(methylsulfonylmethylamino)piperidin-1-yl]butanoic acid
CID 66646719
2-(3,4-dichlorophenyl)-N-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-N,2-dimethyl-4-[4-(methylsulfonylmethylamino)piperidin-1-yl]butanamide
CID 87088792
N-[1-(2-acetyl-5-cyanophenyl)piperidin-4-yl]methanesulfonamide
CID 133466308
N-[(4-cyanophenyl)methyl]-2-methyl-2-(methylamino)propanamide
CID 62847790
4-[[[1-(2-methylpropanoyl)piperidin-4-yl]amino]methyl]benzonitrile
CID 43747785
2-(4-chlorophenoxy)-N-[(4-cyanophenyl)methyl]-2-methylpropanamide
CID 134035338
4-(2-amino-4-methylsulfonylpiperidin-1-yl)-2-(3,4-dichlorophenyl)-2-methyl-N-[[3-(trifluoromethoxy)phenyl]methyl]butanamide
CID 66844165
N-[(4-cyanophenyl)methyl]-3-(cyclopropylsulfamoyl)-4-methoxybenzamide
CID 46591175
4-(methanesulfonamido)-N-[(4-methoxyphenyl)methyl]piperidine-1-carboxamide
CID 53498362
N-[(4-cyanophenyl)methyl]-2-[7-[2-[4-(trifluoromethyl)phenyl]ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]acetamide
CID 24998866

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3-methylphenyl)-N-[(4-cyanophenyl)methyl]-4-[4-(methanesulfonamido)piperidin-1-yl]-2-methylbutanamide?
The IUPAC name of 2-(4-chloro-3-methylphenyl)-N-[(4-cyanophenyl)methyl]-4-[4-(methanesulfonamido)piperidin-1-yl]-2-methylbutanamide (CID 70801981) is 2-(4-chloro-3-methylphenyl)-N-[(4-cyanophenyl)methyl]-4-[4-(methanesulfonamido)piperidin-1-yl]-2-methylbutanamide.
What is the SMILES notation for 2-(4-chloro-3-methylphenyl)-N-[(4-cyanophenyl)methyl]-4-[4-(methanesulfonamido)piperidin-1-yl]-2-methylbutanamide?
The canonical SMILES for 2-(4-chloro-3-methylphenyl)-N-[(4-cyanophenyl)methyl]-4-[4-(methanesulfonamido)piperidin-1-yl]-2-methylbutanamide is Cc1cc(C(C)(CCN2CCC(NS(C)(=O)=O)CC2)C(=O)NCc2ccc(C#N)cc2)ccc1Cl.
What is the InChIKey of 2-(4-chloro-3-methylphenyl)-N-[(4-cyanophenyl)methyl]-4-[4-(methanesulfonamido)piperidin-1-yl]-2-methylbutanamide?
The InChIKey is PRWWWLZXALFNRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33ClN4O3S/c1-19-16-22(8-9-24(19)27)26(2,25(32)29-18-21-6-4-20(17-28)5-7-21)12-15-31-13-10-23(11-14-31)30-35(3,33)34/h4-9,16,23,30H,10-15,18H2,1-3H3,(H,29,32).
What are the key properties of 2-(4-chloro-3-methylphenyl)-N-[(4-cyanophenyl)methyl]-4-[4-(methanesulfonamido)piperidin-1-yl]-2-methylbutanamide?
2-(4-chloro-3-methylphenyl)-N-[(4-cyanophenyl)methyl]-4-[4-(methanesulfonamido)piperidin-1-yl]-2-methylbutanamide has a molecular weight of 517.10 g/mol, XLogP of 3.50, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3-methylphenyl)-N-[(4-cyanophenyl)methyl]-4-[4-(methanesulfonamido)piperidin-1-yl]-2-methylbutanamide is sourced from PubChem (CID 70801981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).