2-methyl-N-[(1S)-1-(4-methylphenyl)ethyl]-5-(4-methylpiperidin-1-yl)sulfonylbenzamide

C23H30N2O3S — CID 28575758

IUPAC2-methyl-N-[(1S)-1-(4-methylphenyl)ethyl]-5-(4-methylpiperidin-1-yl)sulfonylbenzamide
SMILESCc1ccc([C@H](C)NC(=O)c2cc(S(=O)(=O)N3CCC(C)CC3)ccc2C)cc1
InChIInChI=1S/C23H30N2O3S/c1-16-5-8-20(9-6-16)19(4)24-23(26)22-15-21(10-7-18(22)3)29(27,28)25-13-11-17(2)12-14-25/h5-10,15,17,19H,11-14H2,1-4H3,(H,24,26)/t19-/m0/s1
InChIKeyKOQZXDKTJVRSRE-IBGZPJMESA-N
MW414.57 g/mol
LogP4.22
Rot. Bonds5

About 2-methyl-N-[(1S)-1-(4-methylphenyl)ethyl]-5-(4-methylpiperidin-1-yl)sulfonylbenzamide

2-methyl-N-[(1S)-1-(4-methylphenyl)ethyl]-5-(4-methylpiperidin-1-yl)sulfonylbenzamide (PubChem CID 28575758) has the molecular formula C23H30N2O3S and a molecular weight of 414.57 g/mol. Its IUPAC name is 2-methyl-N-[(1S)-1-(4-methylphenyl)ethyl]-5-(4-methylpiperidin-1-yl)sulfonylbenzamide.

Molecular Properties

Compound Name2-methyl-N-[(1S)-1-(4-methylphenyl)ethyl]-5-(4-methylpiperidin-1-yl)sulfonylbenzamide
PubChem CID28575758
Molecular FormulaC23H30N2O3S
Molecular Weight414.57 g/mol
Exact Mass414.20
IUPAC Name2-methyl-N-[(1S)-1-(4-methylphenyl)ethyl]-5-(4-methylpiperidin-1-yl)sulfonylbenzamide
SMILESCc1ccc([C@H](C)NC(=O)c2cc(S(=O)(=O)N3CCC(C)CC3)ccc2C)cc1
InChIInChI=1S/C23H30N2O3S/c1-16-5-8-20(9-6-16)19(4)24-23(26)22-15-21(10-7-18(22)3)29(27,28)25-13-11-17(2)12-14-25/h5-10,15,17,19H,11-14H2,1-4H3,(H,24,26)/t19-/m0/s1
InChIKeyKOQZXDKTJVRSRE-IBGZPJMESA-N
XLogP4.22
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.57
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-N-[1-(4-methylphenyl)ethyl]-5-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 43876623
N-[(1R)-1-(4-methoxyphenyl)ethyl]-2-methyl-5-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 94018529
2-methyl-N-[1-(4-methylphenyl)ethyl]-5-piperidin-1-ylsulfonylbenzamide
CID 43875293
2-methyl-N-[(1S)-1-(4-methylphenyl)ethyl]-5-piperidin-1-ylsulfonylbenzamide
CID 28564653
N-[(1S)-1-(4-fluorophenyl)ethyl]-2-methoxy-5-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 94012776
N-[(1S)-1-(4-fluorophenyl)ethyl]-2-methyl-5-pyrrolidin-1-ylsulfonylbenzamide
CID 41077425
2-chloro-N-[1-(4-ethylphenyl)ethyl]-5-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 133209970
N-cyclopropyl-2-methyl-5-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 28590479
5-(azepan-1-ylsulfonyl)-2-chloro-N-[1-(4-methylphenyl)ethyl]benzamide
CID 43908230
N-[(1S)-1-(4-fluorophenyl)ethyl]-2-methyl-5-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 99969032
N-[1-(2,5-dimethoxyphenyl)ethyl]-2-methyl-5-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 133166535
N-[(1R)-1-(4-fluorophenyl)ethyl]-2-methyl-5-morpholin-4-ylsulfonylbenzamide
CID 2713189

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[(1S)-1-(4-methylphenyl)ethyl]-5-(4-methylpiperidin-1-yl)sulfonylbenzamide?
The IUPAC name of 2-methyl-N-[(1S)-1-(4-methylphenyl)ethyl]-5-(4-methylpiperidin-1-yl)sulfonylbenzamide (CID 28575758) is 2-methyl-N-[(1S)-1-(4-methylphenyl)ethyl]-5-(4-methylpiperidin-1-yl)sulfonylbenzamide.
What is the SMILES notation for 2-methyl-N-[(1S)-1-(4-methylphenyl)ethyl]-5-(4-methylpiperidin-1-yl)sulfonylbenzamide?
The canonical SMILES for 2-methyl-N-[(1S)-1-(4-methylphenyl)ethyl]-5-(4-methylpiperidin-1-yl)sulfonylbenzamide is Cc1ccc([C@H](C)NC(=O)c2cc(S(=O)(=O)N3CCC(C)CC3)ccc2C)cc1.
What is the InChIKey of 2-methyl-N-[(1S)-1-(4-methylphenyl)ethyl]-5-(4-methylpiperidin-1-yl)sulfonylbenzamide?
The InChIKey is KOQZXDKTJVRSRE-IBGZPJMESA-N. The full InChI is InChI=1S/C23H30N2O3S/c1-16-5-8-20(9-6-16)19(4)24-23(26)22-15-21(10-7-18(22)3)29(27,28)25-13-11-17(2)12-14-25/h5-10,15,17,19H,11-14H2,1-4H3,(H,24,26)/t19-/m0/s1.
What are the key properties of 2-methyl-N-[(1S)-1-(4-methylphenyl)ethyl]-5-(4-methylpiperidin-1-yl)sulfonylbenzamide?
2-methyl-N-[(1S)-1-(4-methylphenyl)ethyl]-5-(4-methylpiperidin-1-yl)sulfonylbenzamide has a molecular weight of 414.57 g/mol, XLogP of 4.22, 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-(4-methylpiperidin-1-yl)sulfonylbenzamide is sourced from PubChem (CID 28575758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).