5-methyl-2-(4-methylphenyl)sulfonylspiro[4,5-dihydro-1H-2-benzazepine-3,1'-cyclohexane]

C23H29NO2S — CID 2729788

IUPAC5-methyl-2-(4-methylphenyl)sulfonylspiro[4,5-dihydro-1H-2-benzazepine-3,1'-cyclohexane]
SMILESCc1ccc(S(=O)(=O)N2Cc3ccccc3C(C)CC23CCCCC3)cc1
InChIInChI=1S/C23H29NO2S/c1-18-10-12-21(13-11-18)27(25,26)24-17-20-8-4-5-9-22(20)19(2)16-23(24)14-6-3-7-15-23/h4-5,8-13,19H,3,6-7,14-17H2,1-2H3
InChIKeyLDAHAXRSFTWXIK-UHFFFAOYSA-N
MW383.56 g/mol
LogP5.40
Rot. Bonds2

About 5-methyl-2-(4-methylphenyl)sulfonylspiro[4,5-dihydro-1H-2-benzazepine-3,1'-cyclohexane]

5-methyl-2-(4-methylphenyl)sulfonylspiro[4,5-dihydro-1H-2-benzazepine-3,1'-cyclohexane] (PubChem CID 2729788) has the molecular formula C23H29NO2S and a molecular weight of 383.56 g/mol. Its IUPAC name is 5-methyl-2-(4-methylphenyl)sulfonylspiro[4,5-dihydro-1H-2-benzazepine-3,1'-cyclohexane].

Molecular Properties

Compound Name5-methyl-2-(4-methylphenyl)sulfonylspiro[4,5-dihydro-1H-2-benzazepine-3,1'-cyclohexane]
PubChem CID2729788
Molecular FormulaC23H29NO2S
Molecular Weight383.56 g/mol
Exact Mass383.19
IUPAC Name5-methyl-2-(4-methylphenyl)sulfonylspiro[4,5-dihydro-1H-2-benzazepine-3,1'-cyclohexane]
SMILESCc1ccc(S(=O)(=O)N2Cc3ccccc3C(C)CC23CCCCC3)cc1
InChIInChI=1S/C23H29NO2S/c1-18-10-12-21(13-11-18)27(25,26)24-17-20-8-4-5-9-22(20)19(2)16-23(24)14-6-3-7-15-23/h4-5,8-13,19H,3,6-7,14-17H2,1-2H3
InChIKeyLDAHAXRSFTWXIK-UHFFFAOYSA-N
XLogP5.40
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.56
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-(4-methylphenyl)sulfonylspiro[4,5-dihydro-1H-2-benzazepine-3,1'-cyclohexane]?
The IUPAC name of 5-methyl-2-(4-methylphenyl)sulfonylspiro[4,5-dihydro-1H-2-benzazepine-3,1'-cyclohexane] (CID 2729788) is 5-methyl-2-(4-methylphenyl)sulfonylspiro[4,5-dihydro-1H-2-benzazepine-3,1'-cyclohexane].
What is the SMILES notation for 5-methyl-2-(4-methylphenyl)sulfonylspiro[4,5-dihydro-1H-2-benzazepine-3,1'-cyclohexane]?
The canonical SMILES for 5-methyl-2-(4-methylphenyl)sulfonylspiro[4,5-dihydro-1H-2-benzazepine-3,1'-cyclohexane] is Cc1ccc(S(=O)(=O)N2Cc3ccccc3C(C)CC23CCCCC3)cc1.
What is the InChIKey of 5-methyl-2-(4-methylphenyl)sulfonylspiro[4,5-dihydro-1H-2-benzazepine-3,1'-cyclohexane]?
The InChIKey is LDAHAXRSFTWXIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO2S/c1-18-10-12-21(13-11-18)27(25,26)24-17-20-8-4-5-9-22(20)19(2)16-23(24)14-6-3-7-15-23/h4-5,8-13,19H,3,6-7,14-17H2,1-2H3.
What are the key properties of 5-methyl-2-(4-methylphenyl)sulfonylspiro[4,5-dihydro-1H-2-benzazepine-3,1'-cyclohexane]?
5-methyl-2-(4-methylphenyl)sulfonylspiro[4,5-dihydro-1H-2-benzazepine-3,1'-cyclohexane] has a molecular weight of 383.56 g/mol, XLogP of 5.40, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-(4-methylphenyl)sulfonylspiro[4,5-dihydro-1H-2-benzazepine-3,1'-cyclohexane] is sourced from PubChem (CID 2729788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).