4-methyl-N-[[(1Z)-8-oxocycloocten-1-yl]-phenylmethyl]benzenesulfonamide

C22H25NO3S — CID 101213725

IUPAC4-methyl-N-[[(1Z)-8-oxocycloocten-1-yl]-phenylmethyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC(/C2=C/CCCCCC2=O)c2ccccc2)cc1
InChIInChI=1S/C22H25NO3S/c1-17-13-15-19(16-14-17)27(25,26)23-22(18-9-5-4-6-10-18)20-11-7-2-3-8-12-21(20)24/h4-6,9-11,13-16,22-23H,2-3,7-8,12H2,1H3/b20-11+
InChIKeyXSABYPYCIIJPJD-RGVLZGJSSA-N
MW383.51 g/mol
LogP4.47
Rot. Bonds5

About 4-methyl-N-[[(1Z)-8-oxocycloocten-1-yl]-phenylmethyl]benzenesulfonamide

4-methyl-N-[[(1Z)-8-oxocycloocten-1-yl]-phenylmethyl]benzenesulfonamide (PubChem CID 101213725) has the molecular formula C22H25NO3S and a molecular weight of 383.51 g/mol. Its IUPAC name is 4-methyl-N-[[(1Z)-8-oxocycloocten-1-yl]-phenylmethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-[[(1Z)-8-oxocycloocten-1-yl]-phenylmethyl]benzenesulfonamide
PubChem CID101213725
Molecular FormulaC22H25NO3S
Molecular Weight383.51 g/mol
Exact Mass383.16
IUPAC Name4-methyl-N-[[(1Z)-8-oxocycloocten-1-yl]-phenylmethyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC(/C2=C/CCCCCC2=O)c2ccccc2)cc1
InChIInChI=1S/C22H25NO3S/c1-17-13-15-19(16-14-17)27(25,26)23-22(18-9-5-4-6-10-18)20-11-7-2-3-8-12-21(20)24/h4-6,9-11,13-16,22-23H,2-3,7-8,12H2,1H3/b20-11+
InChIKeyXSABYPYCIIJPJD-RGVLZGJSSA-N
XLogP4.47
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.51
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(4-chlorophenyl)-(7-oxocyclohepten-1-yl)methyl]-4-methylbenzenesulfonamide
CID 11058536
N-[(1S)-5-(cyclohexen-1-yl)-1-phenylpenta-2,4-diynyl]-4-methylbenzenesulfonamide
CID 102313854
4-methyl-N-[(4-methylphenyl)-(4-phenylphenyl)methyl]benzenesulfonamide
CID 134927453
4-methyl-N-[(R)-(4-methylphenyl)-(4-phenylphenyl)methyl]benzenesulfonamide
CID 102072204
N-[(R)-(4-methylphenyl)-phenylmethyl]-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide
CID 28954772
N-[(S)-(3-bromophenyl)-phenylmethyl]-4-methylbenzenesulfonamide
CID 102281478
N-[(1R)-1-(cyclohexen-1-yl)ethyl]-4-methylbenzenesulfonamide
CID 57149515
N-[(R)-[(1S)-2,2-dimethyl-6-oxocyclohexyl]-phenylmethyl]-4-methylbenzenesulfonamide
CID 102309490
N-benzhydryl-4-phenylbenzenesulfonamide
CID 3504321
N-[4-[[(4-methylphenyl)-phenylmethyl]sulfamoyl]phenyl]acetamide
CID 78686932
N-(2-amino-1-phenylethyl)-4-methylbenzenesulfonamide
CID 18003405
4-methyl-N-[(S)-phenyl-[3-(trifluoromethyl)phenyl]methyl]benzenesulfonamide
CID 134952770

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[[(1Z)-8-oxocycloocten-1-yl]-phenylmethyl]benzenesulfonamide?
The IUPAC name of 4-methyl-N-[[(1Z)-8-oxocycloocten-1-yl]-phenylmethyl]benzenesulfonamide (CID 101213725) is 4-methyl-N-[[(1Z)-8-oxocycloocten-1-yl]-phenylmethyl]benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-[[(1Z)-8-oxocycloocten-1-yl]-phenylmethyl]benzenesulfonamide?
The canonical SMILES for 4-methyl-N-[[(1Z)-8-oxocycloocten-1-yl]-phenylmethyl]benzenesulfonamide is Cc1ccc(S(=O)(=O)NC(/C2=C/CCCCCC2=O)c2ccccc2)cc1.
What is the InChIKey of 4-methyl-N-[[(1Z)-8-oxocycloocten-1-yl]-phenylmethyl]benzenesulfonamide?
The InChIKey is XSABYPYCIIJPJD-RGVLZGJSSA-N. The full InChI is InChI=1S/C22H25NO3S/c1-17-13-15-19(16-14-17)27(25,26)23-22(18-9-5-4-6-10-18)20-11-7-2-3-8-12-21(20)24/h4-6,9-11,13-16,22-23H,2-3,7-8,12H2,1H3/b20-11+.
What are the key properties of 4-methyl-N-[[(1Z)-8-oxocycloocten-1-yl]-phenylmethyl]benzenesulfonamide?
4-methyl-N-[[(1Z)-8-oxocycloocten-1-yl]-phenylmethyl]benzenesulfonamide has a molecular weight of 383.51 g/mol, XLogP of 4.47, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[[(1Z)-8-oxocycloocten-1-yl]-phenylmethyl]benzenesulfonamide is sourced from PubChem (CID 101213725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).