N-[(1S)-1-(2,5-dimethylphenyl)ethyl]-2-methyl-5-piperidin-1-ylsulfonylbenzamide

C23H30N2O3S — CID 51533910

IUPACN-[(1S)-1-(2,5-dimethylphenyl)ethyl]-2-methyl-5-piperidin-1-ylsulfonylbenzamide
SMILESCc1ccc(C)c([C@H](C)NC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2C)c1
InChIInChI=1S/C23H30N2O3S/c1-16-8-9-17(2)21(14-16)19(4)24-23(26)22-15-20(11-10-18(22)3)29(27,28)25-12-6-5-7-13-25/h8-11,14-15,19H,5-7,12-13H2,1-4H3,(H,24,26)/t19-/m0/s1
InChIKeyVGHRNOMFLJXMFT-IBGZPJMESA-N
MW414.57 g/mol
LogP4.28
Rot. Bonds5

About N-[(1S)-1-(2,5-dimethylphenyl)ethyl]-2-methyl-5-piperidin-1-ylsulfonylbenzamide

N-[(1S)-1-(2,5-dimethylphenyl)ethyl]-2-methyl-5-piperidin-1-ylsulfonylbenzamide (PubChem CID 51533910) has the molecular formula C23H30N2O3S and a molecular weight of 414.57 g/mol. Its IUPAC name is N-[(1S)-1-(2,5-dimethylphenyl)ethyl]-2-methyl-5-piperidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-[(1S)-1-(2,5-dimethylphenyl)ethyl]-2-methyl-5-piperidin-1-ylsulfonylbenzamide
PubChem CID51533910
Molecular FormulaC23H30N2O3S
Molecular Weight414.57 g/mol
Exact Mass414.20
IUPAC NameN-[(1S)-1-(2,5-dimethylphenyl)ethyl]-2-methyl-5-piperidin-1-ylsulfonylbenzamide
SMILESCc1ccc(C)c([C@H](C)NC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2C)c1
InChIInChI=1S/C23H30N2O3S/c1-16-8-9-17(2)21(14-16)19(4)24-23(26)22-15-20(11-10-18(22)3)29(27,28)25-12-6-5-7-13-25/h8-11,14-15,19H,5-7,12-13H2,1-4H3,(H,24,26)/t19-/m0/s1
InChIKeyVGHRNOMFLJXMFT-IBGZPJMESA-N
XLogP4.28
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 ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-(azepan-1-ylsulfonyl)-N-[(1S)-1-(2,5-dimethylphenyl)ethyl]-2-methylbenzamide
CID 99130925
N-[1-(2,5-dimethylphenyl)ethyl]-2-methyl-5-pyrrolidin-1-ylsulfonylbenzamide
CID 53281826
2-methyl-5-piperidin-1-ylsulfonyl-N-[1-(2,4,5-trimethylphenyl)ethyl]benzamide
CID 133217999
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
2-chloro-N-[1-(2,5-dimethylphenyl)ethyl]-5-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 132674881
5-(azepan-1-ylsulfonyl)-N-[(1S)-1-(2,4-dimethylphenyl)ethyl]-2-methoxybenzamide
CID 93486725
N-[1-(2,4-dimethylphenyl)ethyl]-2-methyl-5-morpholin-4-ylsulfonylbenzamide
CID 43885091
2-chloro-5-pyrrolidin-1-ylsulfonyl-N-[1-(2,4,5-trimethylphenyl)ethyl]benzamide
CID 133218003
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
5-(azepan-1-ylsulfonyl)-2-chloro-N-[1-(4-methylphenyl)ethyl]benzamide
CID 43908230

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(2,5-dimethylphenyl)ethyl]-2-methyl-5-piperidin-1-ylsulfonylbenzamide?
The IUPAC name of N-[(1S)-1-(2,5-dimethylphenyl)ethyl]-2-methyl-5-piperidin-1-ylsulfonylbenzamide (CID 51533910) is N-[(1S)-1-(2,5-dimethylphenyl)ethyl]-2-methyl-5-piperidin-1-ylsulfonylbenzamide.
What is the SMILES notation for N-[(1S)-1-(2,5-dimethylphenyl)ethyl]-2-methyl-5-piperidin-1-ylsulfonylbenzamide?
The canonical SMILES for N-[(1S)-1-(2,5-dimethylphenyl)ethyl]-2-methyl-5-piperidin-1-ylsulfonylbenzamide is Cc1ccc(C)c([C@H](C)NC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2C)c1.
What is the InChIKey of N-[(1S)-1-(2,5-dimethylphenyl)ethyl]-2-methyl-5-piperidin-1-ylsulfonylbenzamide?
The InChIKey is VGHRNOMFLJXMFT-IBGZPJMESA-N. The full InChI is InChI=1S/C23H30N2O3S/c1-16-8-9-17(2)21(14-16)19(4)24-23(26)22-15-20(11-10-18(22)3)29(27,28)25-12-6-5-7-13-25/h8-11,14-15,19H,5-7,12-13H2,1-4H3,(H,24,26)/t19-/m0/s1.
What are the key properties of N-[(1S)-1-(2,5-dimethylphenyl)ethyl]-2-methyl-5-piperidin-1-ylsulfonylbenzamide?
N-[(1S)-1-(2,5-dimethylphenyl)ethyl]-2-methyl-5-piperidin-1-ylsulfonylbenzamide has a molecular weight of 414.57 g/mol, XLogP of 4.28, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(2,5-dimethylphenyl)ethyl]-2-methyl-5-piperidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 51533910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).