2-methyl-N-[(1S)-1-(4-methylphenyl)ethyl]-5-piperidin-1-ylsulfonylbenzamide

C22H28N2O3S — CID 28564653

IUPAC2-methyl-N-[(1S)-1-(4-methylphenyl)ethyl]-5-piperidin-1-ylsulfonylbenzamide
SMILESCc1ccc([C@H](C)NC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2C)cc1
InChIInChI=1S/C22H28N2O3S/c1-16-7-10-19(11-8-16)18(3)23-22(25)21-15-20(12-9-17(21)2)28(26,27)24-13-5-4-6-14-24/h7-12,15,18H,4-6,13-14H2,1-3H3,(H,23,25)/t18-/m0/s1
InChIKeyJZNGVCJCBRJKHD-SFHVURJKSA-N
MW400.54 g/mol
LogP3.97
Rot. Bonds5

About 2-methyl-N-[(1S)-1-(4-methylphenyl)ethyl]-5-piperidin-1-ylsulfonylbenzamide

2-methyl-N-[(1S)-1-(4-methylphenyl)ethyl]-5-piperidin-1-ylsulfonylbenzamide (PubChem CID 28564653) has the molecular formula C22H28N2O3S and a molecular weight of 400.54 g/mol. Its IUPAC name is 2-methyl-N-[(1S)-1-(4-methylphenyl)ethyl]-5-piperidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound Name2-methyl-N-[(1S)-1-(4-methylphenyl)ethyl]-5-piperidin-1-ylsulfonylbenzamide
PubChem CID28564653
Molecular FormulaC22H28N2O3S
Molecular Weight400.54 g/mol
Exact Mass400.18
IUPAC Name2-methyl-N-[(1S)-1-(4-methylphenyl)ethyl]-5-piperidin-1-ylsulfonylbenzamide
SMILESCc1ccc([C@H](C)NC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2C)cc1
InChIInChI=1S/C22H28N2O3S/c1-16-7-10-19(11-8-16)18(3)23-22(25)21-15-20(12-9-17(21)2)28(26,27)24-13-5-4-6-14-24/h7-12,15,18H,4-6,13-14H2,1-3H3,(H,23,25)/t18-/m0/s1
InChIKeyJZNGVCJCBRJKHD-SFHVURJKSA-N
XLogP3.97
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.54
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-N-[1-(4-methylphenyl)ethyl]-5-piperidin-1-ylsulfonylbenzamide
CID 43875293
5-(azepan-1-ylsulfonyl)-2-chloro-N-[1-(4-methylphenyl)ethyl]benzamide
CID 43908230
N-[(1S)-1-(4-fluorophenyl)ethyl]-2-methyl-5-pyrrolidin-1-ylsulfonylbenzamide
CID 41077425
N-[1-(4-methoxyphenyl)ethyl]-2-methyl-5-piperidin-1-ylsulfonylbenzamide
CID 53281847
2-methyl-N-[1-(4-methylphenyl)ethyl]-5-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 43876623
2-methyl-N-[(1S)-1-(4-methylphenyl)ethyl]-5-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 28575758
5-(azepan-1-ylsulfonyl)-N-[(1S)-1-(2,5-dimethylphenyl)ethyl]-2-methylbenzamide
CID 99130925
N-[(1S)-1-(2,5-dimethylphenyl)ethyl]-2-methyl-5-piperidin-1-ylsulfonylbenzamide
CID 51533910
N-[1-(2,5-dimethylphenyl)ethyl]-2-methyl-5-pyrrolidin-1-ylsulfonylbenzamide
CID 53281826
2-methyl-N-[(1S)-1-(4-methylphenyl)propyl]-5-piperidin-1-ylsulfonylbenzamide
CID 94012354
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-methyl-5-piperidin-1-ylsulfonylbenzamide
CID 133165214
2-methyl-5-piperidin-1-ylsulfonyl-N-[1-(2,4,5-trimethylphenyl)ethyl]benzamide
CID 133217999

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[(1S)-1-(4-methylphenyl)ethyl]-5-piperidin-1-ylsulfonylbenzamide?
The IUPAC name of 2-methyl-N-[(1S)-1-(4-methylphenyl)ethyl]-5-piperidin-1-ylsulfonylbenzamide (CID 28564653) is 2-methyl-N-[(1S)-1-(4-methylphenyl)ethyl]-5-piperidin-1-ylsulfonylbenzamide.
What is the SMILES notation for 2-methyl-N-[(1S)-1-(4-methylphenyl)ethyl]-5-piperidin-1-ylsulfonylbenzamide?
The canonical SMILES for 2-methyl-N-[(1S)-1-(4-methylphenyl)ethyl]-5-piperidin-1-ylsulfonylbenzamide is Cc1ccc([C@H](C)NC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2C)cc1.
What is the InChIKey of 2-methyl-N-[(1S)-1-(4-methylphenyl)ethyl]-5-piperidin-1-ylsulfonylbenzamide?
The InChIKey is JZNGVCJCBRJKHD-SFHVURJKSA-N. The full InChI is InChI=1S/C22H28N2O3S/c1-16-7-10-19(11-8-16)18(3)23-22(25)21-15-20(12-9-17(21)2)28(26,27)24-13-5-4-6-14-24/h7-12,15,18H,4-6,13-14H2,1-3H3,(H,23,25)/t18-/m0/s1.
What are the key properties of 2-methyl-N-[(1S)-1-(4-methylphenyl)ethyl]-5-piperidin-1-ylsulfonylbenzamide?
2-methyl-N-[(1S)-1-(4-methylphenyl)ethyl]-5-piperidin-1-ylsulfonylbenzamide has a molecular weight of 400.54 g/mol, XLogP of 3.97, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[(1S)-1-(4-methylphenyl)ethyl]-5-piperidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 28564653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).