N-[2-(1H-isochromen-4-ylidenemethylidene)cyclooctyl]-4-methylbenzenesulfonamide

C25H29NO3S — CID 57414152

IUPACN-[2-(1H-isochromen-4-ylidenemethylidene)cyclooctyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC2CCCCCCC2=C=C2COCc3ccccc32)cc1
InChIInChI=1S/C25H29NO3S/c1-19-12-14-23(15-13-19)30(27,28)26-25-11-5-3-2-4-8-20(25)16-22-18-29-17-21-9-6-7-10-24(21)22/h6-7,9-10,12-15,25-26H,2-5,8,11,17-18H2,1H3
InChIKeyROLKDOSLNKWFJS-UHFFFAOYSA-N
MW423.58 g/mol
LogP5.14
Rot. Bonds3

About N-[2-(1H-isochromen-4-ylidenemethylidene)cyclooctyl]-4-methylbenzenesulfonamide

N-[2-(1H-isochromen-4-ylidenemethylidene)cyclooctyl]-4-methylbenzenesulfonamide (PubChem CID 57414152) has the molecular formula C25H29NO3S and a molecular weight of 423.58 g/mol. Its IUPAC name is N-[2-(1H-isochromen-4-ylidenemethylidene)cyclooctyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(1H-isochromen-4-ylidenemethylidene)cyclooctyl]-4-methylbenzenesulfonamide
PubChem CID57414152
Molecular FormulaC25H29NO3S
Molecular Weight423.58 g/mol
Exact Mass423.19
IUPAC NameN-[2-(1H-isochromen-4-ylidenemethylidene)cyclooctyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC2CCCCCCC2=C=C2COCc3ccccc32)cc1
InChIInChI=1S/C25H29NO3S/c1-19-12-14-23(15-13-19)30(27,28)26-25-11-5-3-2-4-8-20(25)16-22-18-29-17-21-9-6-7-10-24(21)22/h6-7,9-10,12-15,25-26H,2-5,8,11,17-18H2,1H3
InChIKeyROLKDOSLNKWFJS-UHFFFAOYSA-N
XLogP5.14
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.58
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]benzenesulfonamide
CID 95064437
4-methyl-N-[(1R,2R)-2-sulfanylcyclohexyl]benzenesulfonamide
CID 25140124
N-[(1R,2R)-2-(4-methylanilino)cyclohexyl]benzenesulfonamide
CID 1121471
4-methyl-N-(2-methyl-16-oxo-oxacyclohexadec-5-yl)benzenesulfonamide
CID 25023387
4-methyl-N-[(6S,11S)-5-oxospiro[5.5]undecan-11-yl]benzenesulfonamide
CID 15529692
4-(3-methyl-1,2-oxazol-5-yl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)benzenesulfonamide
CID 20917434
N-[(1S,2R)-2-bromocyclohexyl]-4-methylbenzenesulfonamide
CID 134933905
4-methyl-N-[(1S,2S)-2-methylcyclohexyl]benzenesulfonamide
CID 11097522
(4R,9'aS)-1'-(4-methylphenyl)sulfonylspiro[1,3-dihydroisochromene-4,2'-5,6,7,8,9,9a-hexahydro-4H-cycloocta[b]pyrrole]
CID 57413895
ethane;3-methyl-2-[(4-methylphenyl)sulfonylamino]-N-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)butanamide
CID 142218876
N-(2-fluorocyclohexyl)-4-methylbenzenesulfonamide
CID 85434978
N-[(1S,2S)-2-aminocyclohexyl]-4-methylbenzenesulfonamide;benzene;ruthenium
CID 87792352

Frequently Asked Questions

What is the IUPAC name of N-[2-(1H-isochromen-4-ylidenemethylidene)cyclooctyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[2-(1H-isochromen-4-ylidenemethylidene)cyclooctyl]-4-methylbenzenesulfonamide (CID 57414152) is N-[2-(1H-isochromen-4-ylidenemethylidene)cyclooctyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[2-(1H-isochromen-4-ylidenemethylidene)cyclooctyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[2-(1H-isochromen-4-ylidenemethylidene)cyclooctyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NC2CCCCCCC2=C=C2COCc3ccccc32)cc1.
What is the InChIKey of N-[2-(1H-isochromen-4-ylidenemethylidene)cyclooctyl]-4-methylbenzenesulfonamide?
The InChIKey is ROLKDOSLNKWFJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29NO3S/c1-19-12-14-23(15-13-19)30(27,28)26-25-11-5-3-2-4-8-20(25)16-22-18-29-17-21-9-6-7-10-24(21)22/h6-7,9-10,12-15,25-26H,2-5,8,11,17-18H2,1H3.
What are the key properties of N-[2-(1H-isochromen-4-ylidenemethylidene)cyclooctyl]-4-methylbenzenesulfonamide?
N-[2-(1H-isochromen-4-ylidenemethylidene)cyclooctyl]-4-methylbenzenesulfonamide has a molecular weight of 423.58 g/mol, XLogP of 5.14, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1H-isochromen-4-ylidenemethylidene)cyclooctyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 57414152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).