1-[5-methyl-3-(4-methylphenyl)sulfonylspiro[3-azabicyclo[4.2.0]octa-1(8),5-diene-7,1'-cyclopropane]-8-yl]ethanone

C19H21NO3S — CID 132582984

IUPAC1-[5-methyl-3-(4-methylphenyl)sulfonylspiro[3-azabicyclo[4.2.0]octa-1(8),5-diene-7,1'-cyclopropane]-8-yl]ethanone
SMILESCC(=O)C1=C2CN(S(=O)(=O)c3ccc(C)cc3)CC(C)=C2C12CC2
InChIInChI=1S/C19H21NO3S/c1-12-4-6-15(7-5-12)24(22,23)20-10-13(2)17-16(11-20)18(14(3)21)19(17)8-9-19/h4-7H,8-11H2,1-3H3
InChIKeyNTIHIVHBMZQKGY-UHFFFAOYSA-N
MW343.45 g/mol
LogP3.00
Rot. Bonds3

About 1-[5-methyl-3-(4-methylphenyl)sulfonylspiro[3-azabicyclo[4.2.0]octa-1(8),5-diene-7,1'-cyclopropane]-8-yl]ethanone

1-[5-methyl-3-(4-methylphenyl)sulfonylspiro[3-azabicyclo[4.2.0]octa-1(8),5-diene-7,1'-cyclopropane]-8-yl]ethanone (PubChem CID 132582984) has the molecular formula C19H21NO3S and a molecular weight of 343.45 g/mol. Its IUPAC name is 1-[5-methyl-3-(4-methylphenyl)sulfonylspiro[3-azabicyclo[4.2.0]octa-1(8),5-diene-7,1'-cyclopropane]-8-yl]ethanone.

Molecular Properties

Compound Name1-[5-methyl-3-(4-methylphenyl)sulfonylspiro[3-azabicyclo[4.2.0]octa-1(8),5-diene-7,1'-cyclopropane]-8-yl]ethanone
PubChem CID132582984
Molecular FormulaC19H21NO3S
Molecular Weight343.45 g/mol
Exact Mass343.12
IUPAC Name1-[5-methyl-3-(4-methylphenyl)sulfonylspiro[3-azabicyclo[4.2.0]octa-1(8),5-diene-7,1'-cyclopropane]-8-yl]ethanone
SMILESCC(=O)C1=C2CN(S(=O)(=O)c3ccc(C)cc3)CC(C)=C2C12CC2
InChIInChI=1S/C19H21NO3S/c1-12-4-6-15(7-5-12)24(22,23)20-10-13(2)17-16(11-20)18(14(3)21)19(17)8-9-19/h4-7H,8-11H2,1-3H3
InChIKeyNTIHIVHBMZQKGY-UHFFFAOYSA-N
XLogP3.00
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[5-methyl-3-(4-methylphenyl)sulfonylspiro[3-azabicyclo[4.2.0]octa-1(8),5-diene-7,1'-cyclopropane]-8-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-methyl-4-[4-methyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrol-3-yl]-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole
CID 102578903
2,6-bis-(4-methylphenyl)sulfonyl-2,6-diazaspiro[3.3]heptane
CID 44829122
3,5-dimethylidene-1-(4-methylphenyl)sulfonylpiperidine
CID 14174967
4-methyl-1-(4-methylphenyl)sulfonylpiperidin-4-ol
CID 81103611
sodium 1-(4-methylphenyl)sulfonylazetidine-3-carboxylate
CID 140937929
dipropan-2-yl 1-(4-methylphenyl)sulfonylpiperidine-4,4-dicarboxylate
CID 86811230
10,23,28,34-tetrakis-(4-methylphenyl)sulfonyl-10,23,28,34-tetrazaheptacyclo[17.7.3.36,14.13,25.14,8.112,16.117,21]hexatriaconta-1,3(30),4(36),5,7,12,14,16(32),17(31),18,20,25-dodecaene
CID 100934368
3-fluoro-1-(4-methylphenyl)sulfonyl-4-phenyl-2,5-dihydropyrrole
CID 135020021
4-(4-methylphenyl)sulfonylthiomorpholine
CID 4068383
2-(4-methylphenyl)sulfonyl-5-trimethylsilyl-1,3-dihydroisoindol-4-ol
CID 24756122
(3R,5S)-5-methyl-1-(4-methylphenyl)sulfonylpiperidin-3-ol
CID 135044550
3-(3-methylbut-2-en-2-yl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole
CID 101172518

Frequently Asked Questions

What is the IUPAC name of 1-[5-methyl-3-(4-methylphenyl)sulfonylspiro[3-azabicyclo[4.2.0]octa-1(8),5-diene-7,1'-cyclopropane]-8-yl]ethanone?
The IUPAC name of 1-[5-methyl-3-(4-methylphenyl)sulfonylspiro[3-azabicyclo[4.2.0]octa-1(8),5-diene-7,1'-cyclopropane]-8-yl]ethanone (CID 132582984) is 1-[5-methyl-3-(4-methylphenyl)sulfonylspiro[3-azabicyclo[4.2.0]octa-1(8),5-diene-7,1'-cyclopropane]-8-yl]ethanone.
What is the SMILES notation for 1-[5-methyl-3-(4-methylphenyl)sulfonylspiro[3-azabicyclo[4.2.0]octa-1(8),5-diene-7,1'-cyclopropane]-8-yl]ethanone?
The canonical SMILES for 1-[5-methyl-3-(4-methylphenyl)sulfonylspiro[3-azabicyclo[4.2.0]octa-1(8),5-diene-7,1'-cyclopropane]-8-yl]ethanone is CC(=O)C1=C2CN(S(=O)(=O)c3ccc(C)cc3)CC(C)=C2C12CC2.
What is the InChIKey of 1-[5-methyl-3-(4-methylphenyl)sulfonylspiro[3-azabicyclo[4.2.0]octa-1(8),5-diene-7,1'-cyclopropane]-8-yl]ethanone?
The InChIKey is NTIHIVHBMZQKGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO3S/c1-12-4-6-15(7-5-12)24(22,23)20-10-13(2)17-16(11-20)18(14(3)21)19(17)8-9-19/h4-7H,8-11H2,1-3H3.
What are the key properties of 1-[5-methyl-3-(4-methylphenyl)sulfonylspiro[3-azabicyclo[4.2.0]octa-1(8),5-diene-7,1'-cyclopropane]-8-yl]ethanone?
1-[5-methyl-3-(4-methylphenyl)sulfonylspiro[3-azabicyclo[4.2.0]octa-1(8),5-diene-7,1'-cyclopropane]-8-yl]ethanone has a molecular weight of 343.45 g/mol, XLogP of 3.00, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-methyl-3-(4-methylphenyl)sulfonylspiro[3-azabicyclo[4.2.0]octa-1(8),5-diene-7,1'-cyclopropane]-8-yl]ethanone is sourced from PubChem (CID 132582984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).