5-methyl-1-(4-methylphenyl)sulfonylspiro[4,5,6,8-tetrahydropyrrolo[2,3-b]azepine-7,1'-cyclopropane]

C18H22N2O2S — CID 155050594

IUPAC5-methyl-1-(4-methylphenyl)sulfonylspiro[4,5,6,8-tetrahydropyrrolo[2,3-b]azepine-7,1'-cyclopropane]
SMILESCc1ccc(S(=O)(=O)n2ccc3c2NC2(CC2)CC(C)C3)cc1
InChIInChI=1S/C18H22N2O2S/c1-13-3-5-16(6-4-13)23(21,22)20-10-7-15-11-14(2)12-18(8-9-18)19-17(15)20/h3-7,10,14,19H,8-9,11-12H2,1-2H3
InChIKeyCCHNNNZNSBALEH-UHFFFAOYSA-N
MW330.45 g/mol
LogP3.56
Rot. Bonds2

About 5-methyl-1-(4-methylphenyl)sulfonylspiro[4,5,6,8-tetrahydropyrrolo[2,3-b]azepine-7,1'-cyclopropane]

5-methyl-1-(4-methylphenyl)sulfonylspiro[4,5,6,8-tetrahydropyrrolo[2,3-b]azepine-7,1'-cyclopropane] (PubChem CID 155050594) has the molecular formula C18H22N2O2S and a molecular weight of 330.45 g/mol. Its IUPAC name is 5-methyl-1-(4-methylphenyl)sulfonylspiro[4,5,6,8-tetrahydropyrrolo[2,3-b]azepine-7,1'-cyclopropane].

Molecular Properties

Compound Name5-methyl-1-(4-methylphenyl)sulfonylspiro[4,5,6,8-tetrahydropyrrolo[2,3-b]azepine-7,1'-cyclopropane]
PubChem CID155050594
Molecular FormulaC18H22N2O2S
Molecular Weight330.45 g/mol
Exact Mass330.14
IUPAC Name5-methyl-1-(4-methylphenyl)sulfonylspiro[4,5,6,8-tetrahydropyrrolo[2,3-b]azepine-7,1'-cyclopropane]
SMILESCc1ccc(S(=O)(=O)n2ccc3c2NC2(CC2)CC(C)C3)cc1
InChIInChI=1S/C18H22N2O2S/c1-13-3-5-16(6-4-13)23(21,22)20-10-7-15-11-14(2)12-18(8-9-18)19-17(15)20/h3-7,10,14,19H,8-9,11-12H2,1-2H3
InChIKeyCCHNNNZNSBALEH-UHFFFAOYSA-N
XLogP3.56
TPSA51.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.45
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-methyl-1-(4-methylphenyl)sulfonylspiro[4,5,6,8-tetrahydropyrrolo[2,3-b]azepine-7,1'-cyclopropane] with MolForge

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Related Compounds

3,5-dimethyl-1-(4-methylphenyl)sulfonylpiperidine
CID 3769436
2,3-dimethyl-1-(4-methylphenyl)sulfonylpyrrole
CID 102326520
1-(4-methylphenyl)sulfonyl-4,5,6,7-tetrahydroindole-6-carboxamide
CID 171650264
6-(1,1-difluoroethyl)-1-(4-methylphenyl)sulfonyl-4,5,6,7-tetrahydroindole
CID 171650185
4-methyl-1-(4-methylphenyl)sulfonylpiperidin-4-ol
CID 81103611
5-methyl-1-(4-methylphenyl)sulfonylpiperidin-3-one
CID 13015124
(3R,5S)-5-methyl-1-(4-methylphenyl)sulfonylpiperidin-3-ol
CID 135044550
(3S,5S)-5-methyl-1-(4-methylphenyl)sulfonylpiperidin-3-ol
CID 135044668
(6R)-6-(difluoromethyl)-6-methoxy-1-(4-methylphenyl)sulfonyl-5,7-dihydro-4H-indole
CID 177334257
2,6-bis-(4-methylphenyl)sulfonyl-2,6-diazaspiro[3.3]heptane
CID 44829122
1-(4-methylphenyl)sulfonyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,5-dihydroindole
CID 171650218
2,3-dimethyl-1-(4-methylphenyl)sulfonylaziridine
CID 11218386

Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-(4-methylphenyl)sulfonylspiro[4,5,6,8-tetrahydropyrrolo[2,3-b]azepine-7,1'-cyclopropane]?
The IUPAC name of 5-methyl-1-(4-methylphenyl)sulfonylspiro[4,5,6,8-tetrahydropyrrolo[2,3-b]azepine-7,1'-cyclopropane] (CID 155050594) is 5-methyl-1-(4-methylphenyl)sulfonylspiro[4,5,6,8-tetrahydropyrrolo[2,3-b]azepine-7,1'-cyclopropane].
What is the SMILES notation for 5-methyl-1-(4-methylphenyl)sulfonylspiro[4,5,6,8-tetrahydropyrrolo[2,3-b]azepine-7,1'-cyclopropane]?
The canonical SMILES for 5-methyl-1-(4-methylphenyl)sulfonylspiro[4,5,6,8-tetrahydropyrrolo[2,3-b]azepine-7,1'-cyclopropane] is Cc1ccc(S(=O)(=O)n2ccc3c2NC2(CC2)CC(C)C3)cc1.
What is the InChIKey of 5-methyl-1-(4-methylphenyl)sulfonylspiro[4,5,6,8-tetrahydropyrrolo[2,3-b]azepine-7,1'-cyclopropane]?
The InChIKey is CCHNNNZNSBALEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O2S/c1-13-3-5-16(6-4-13)23(21,22)20-10-7-15-11-14(2)12-18(8-9-18)19-17(15)20/h3-7,10,14,19H,8-9,11-12H2,1-2H3.
What are the key properties of 5-methyl-1-(4-methylphenyl)sulfonylspiro[4,5,6,8-tetrahydropyrrolo[2,3-b]azepine-7,1'-cyclopropane]?
5-methyl-1-(4-methylphenyl)sulfonylspiro[4,5,6,8-tetrahydropyrrolo[2,3-b]azepine-7,1'-cyclopropane] has a molecular weight of 330.45 g/mol, XLogP of 3.56, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-(4-methylphenyl)sulfonylspiro[4,5,6,8-tetrahydropyrrolo[2,3-b]azepine-7,1'-cyclopropane] is sourced from PubChem (CID 155050594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).