N-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-4-yl)-4-methylbenzenesulfonamide

C16H23NO2S — CID 5247563

IUPACN-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-4-yl)-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC2CCCC3CCCC32)cc1
InChIInChI=1S/C16H23NO2S/c1-12-8-10-14(11-9-12)20(18,19)17-16-7-3-5-13-4-2-6-15(13)16/h8-11,13,15-17H,2-7H2,1H3
InChIKeyPPSHEIBTYCXHBV-UHFFFAOYSA-N
MW293.43 g/mol
LogP3.24
Rot. Bonds3

About N-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-4-yl)-4-methylbenzenesulfonamide

N-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-4-yl)-4-methylbenzenesulfonamide (PubChem CID 5247563) has the molecular formula C16H23NO2S and a molecular weight of 293.43 g/mol. Its IUPAC name is N-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-4-yl)-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-4-yl)-4-methylbenzenesulfonamide
PubChem CID5247563
Molecular FormulaC16H23NO2S
Molecular Weight293.43 g/mol
Exact Mass293.14
IUPAC NameN-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-4-yl)-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC2CCCC3CCCC32)cc1
InChIInChI=1S/C16H23NO2S/c1-12-8-10-14(11-9-12)20(18,19)17-16-7-3-5-13-4-2-6-15(13)16/h8-11,13,15-17H,2-7H2,1H3
InChIKeyPPSHEIBTYCXHBV-UHFFFAOYSA-N
XLogP3.24
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.43
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(1R,2R)-2-hydroxycyclopentyl]-4-methylbenzenesulfonamide
CID 11230584
N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-4-methylbenzenesulfonamide
CID 7728447
4-methyl-N-[(1S,2S)-2-methylcyclohexyl]benzenesulfonamide
CID 11097522
N-[(1S,2R)-2-bromocyclohexyl]-4-methylbenzenesulfonamide
CID 134933905
N-[2-(bromomethyl)cyclopentyl]-4-methylbenzenesulfonamide
CID 106367542
4-methyl-N-[(1R,2R)-2-sulfanylcyclohexyl]benzenesulfonamide
CID 25140124
N-(2-fluorocyclohexyl)-4-methylbenzenesulfonamide
CID 85434978
N-[(1R,2S)-2-cyanocyclopentyl]-4-methylbenzenesulfonamide
CID 101252932
4-methyl-N-[(1R,2R)-2-(4-methylphenyl)sulfonylcyclohexyl]benzenesulfonamide
CID 25015867
N-[(1R,2R,3R)-2,3-dihydroxycycloheptyl]-4-methylbenzenesulfonamide
CID 110125809
N-[(1S,2S)-2-aminocyclohexyl]-4-methylbenzenesulfonamide;benzene;ruthenium
CID 87792352
N-(2-bicyclo[4.1.0]heptanyl)-4-(methanesulfonamido)benzenesulfonamide
CID 166239263

Frequently Asked Questions

What is the IUPAC name of N-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-4-yl)-4-methylbenzenesulfonamide?
The IUPAC name of N-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-4-yl)-4-methylbenzenesulfonamide (CID 5247563) is N-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-4-yl)-4-methylbenzenesulfonamide.
What is the SMILES notation for N-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-4-yl)-4-methylbenzenesulfonamide?
The canonical SMILES for N-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-4-yl)-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NC2CCCC3CCCC32)cc1.
What is the InChIKey of N-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-4-yl)-4-methylbenzenesulfonamide?
The InChIKey is PPSHEIBTYCXHBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2S/c1-12-8-10-14(11-9-12)20(18,19)17-16-7-3-5-13-4-2-6-15(13)16/h8-11,13,15-17H,2-7H2,1H3.
What are the key properties of N-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-4-yl)-4-methylbenzenesulfonamide?
N-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-4-yl)-4-methylbenzenesulfonamide has a molecular weight of 293.43 g/mol, XLogP of 3.24, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-4-yl)-4-methylbenzenesulfonamide is sourced from PubChem (CID 5247563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).