5-(azepan-1-ylsulfonyl)-N-[(1S)-1-(2,5-dimethylphenyl)ethyl]-2-methylbenzamide

C24H32N2O3S — CID 99130925

IUPAC5-(azepan-1-ylsulfonyl)-N-[(1S)-1-(2,5-dimethylphenyl)ethyl]-2-methylbenzamide
SMILESCc1ccc(C)c([C@H](C)NC(=O)c2cc(S(=O)(=O)N3CCCCCC3)ccc2C)c1
InChIInChI=1S/C24H32N2O3S/c1-17-9-10-18(2)22(15-17)20(4)25-24(27)23-16-21(12-11-19(23)3)30(28,29)26-13-7-5-6-8-14-26/h9-12,15-16,20H,5-8,13-14H2,1-4H3,(H,25,27)/t20-/m0/s1
InChIKeyLXTXQZOIDUDZPU-FQEVSTJZSA-N
MW428.60 g/mol
LogP4.67
Rot. Bonds5

About 5-(azepan-1-ylsulfonyl)-N-[(1S)-1-(2,5-dimethylphenyl)ethyl]-2-methylbenzamide

5-(azepan-1-ylsulfonyl)-N-[(1S)-1-(2,5-dimethylphenyl)ethyl]-2-methylbenzamide (PubChem CID 99130925) has the molecular formula C24H32N2O3S and a molecular weight of 428.60 g/mol. Its IUPAC name is 5-(azepan-1-ylsulfonyl)-N-[(1S)-1-(2,5-dimethylphenyl)ethyl]-2-methylbenzamide.

Molecular Properties

Compound Name5-(azepan-1-ylsulfonyl)-N-[(1S)-1-(2,5-dimethylphenyl)ethyl]-2-methylbenzamide
PubChem CID99130925
Molecular FormulaC24H32N2O3S
Molecular Weight428.60 g/mol
Exact Mass428.21
IUPAC Name5-(azepan-1-ylsulfonyl)-N-[(1S)-1-(2,5-dimethylphenyl)ethyl]-2-methylbenzamide
SMILESCc1ccc(C)c([C@H](C)NC(=O)c2cc(S(=O)(=O)N3CCCCCC3)ccc2C)c1
InChIInChI=1S/C24H32N2O3S/c1-17-9-10-18(2)22(15-17)20(4)25-24(27)23-16-21(12-11-19(23)3)30(28,29)26-13-7-5-6-8-14-26/h9-12,15-16,20H,5-8,13-14H2,1-4H3,(H,25,27)/t20-/m0/s1
InChIKeyLXTXQZOIDUDZPU-FQEVSTJZSA-N
XLogP4.67
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.60
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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-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 5-(azepan-1-ylsulfonyl)-N-[(1S)-1-(2,5-dimethylphenyl)ethyl]-2-methylbenzamide?
The IUPAC name of 5-(azepan-1-ylsulfonyl)-N-[(1S)-1-(2,5-dimethylphenyl)ethyl]-2-methylbenzamide (CID 99130925) is 5-(azepan-1-ylsulfonyl)-N-[(1S)-1-(2,5-dimethylphenyl)ethyl]-2-methylbenzamide.
What is the SMILES notation for 5-(azepan-1-ylsulfonyl)-N-[(1S)-1-(2,5-dimethylphenyl)ethyl]-2-methylbenzamide?
The canonical SMILES for 5-(azepan-1-ylsulfonyl)-N-[(1S)-1-(2,5-dimethylphenyl)ethyl]-2-methylbenzamide is Cc1ccc(C)c([C@H](C)NC(=O)c2cc(S(=O)(=O)N3CCCCCC3)ccc2C)c1.
What is the InChIKey of 5-(azepan-1-ylsulfonyl)-N-[(1S)-1-(2,5-dimethylphenyl)ethyl]-2-methylbenzamide?
The InChIKey is LXTXQZOIDUDZPU-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H32N2O3S/c1-17-9-10-18(2)22(15-17)20(4)25-24(27)23-16-21(12-11-19(23)3)30(28,29)26-13-7-5-6-8-14-26/h9-12,15-16,20H,5-8,13-14H2,1-4H3,(H,25,27)/t20-/m0/s1.
What are the key properties of 5-(azepan-1-ylsulfonyl)-N-[(1S)-1-(2,5-dimethylphenyl)ethyl]-2-methylbenzamide?
5-(azepan-1-ylsulfonyl)-N-[(1S)-1-(2,5-dimethylphenyl)ethyl]-2-methylbenzamide has a molecular weight of 428.60 g/mol, XLogP of 4.67, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(azepan-1-ylsulfonyl)-N-[(1S)-1-(2,5-dimethylphenyl)ethyl]-2-methylbenzamide is sourced from PubChem (CID 99130925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).