1-(4-methylphenyl)sulfonyl-7-phenyl-2,3,4,7-tetrahydroazepine

C19H21NO2S — CID 101056783

IUPAC1-(4-methylphenyl)sulfonyl-7-phenyl-2,3,4,7-tetrahydroazepine
SMILESCc1ccc(S(=O)(=O)N2CCCC=CC2c2ccccc2)cc1
InChIInChI=1S/C19H21NO2S/c1-16-11-13-18(14-12-16)23(21,22)20-15-7-3-6-10-19(20)17-8-4-2-5-9-17/h2,4-6,8-14,19H,3,7,15H2,1H3
InChIKeyXDPKTNCWPAGWPA-UHFFFAOYSA-N
MW327.45 g/mol
LogP4.08
Rot. Bonds3

About 1-(4-methylphenyl)sulfonyl-7-phenyl-2,3,4,7-tetrahydroazepine

1-(4-methylphenyl)sulfonyl-7-phenyl-2,3,4,7-tetrahydroazepine (PubChem CID 101056783) has the molecular formula C19H21NO2S and a molecular weight of 327.45 g/mol. Its IUPAC name is 1-(4-methylphenyl)sulfonyl-7-phenyl-2,3,4,7-tetrahydroazepine.

Molecular Properties

Compound Name1-(4-methylphenyl)sulfonyl-7-phenyl-2,3,4,7-tetrahydroazepine
PubChem CID101056783
Molecular FormulaC19H21NO2S
Molecular Weight327.45 g/mol
Exact Mass327.13
IUPAC Name1-(4-methylphenyl)sulfonyl-7-phenyl-2,3,4,7-tetrahydroazepine
SMILESCc1ccc(S(=O)(=O)N2CCCC=CC2c2ccccc2)cc1
InChIInChI=1S/C19H21NO2S/c1-16-11-13-18(14-12-16)23(21,22)20-15-7-3-6-10-19(20)17-8-4-2-5-9-17/h2,4-6,8-14,19H,3,7,15H2,1H3
InChIKeyXDPKTNCWPAGWPA-UHFFFAOYSA-N
XLogP4.08
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.45
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-(4-methylphenyl)sulfonyl-6-phenyl-2,6-dihydropyridin-3-one
CID 102530463
3-(4-methylphenyl)sulfonyl-2-phenyl-1,3-oxazinane
CID 46707965
(2S)-1-(4-methylphenyl)sulfonyl-2-phenylazetidine
CID 16731480
1-(4-methylphenyl)sulfonyl-2-phenylaziridine
CID 576319
(R)-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]-phenylmethanol
CID 11659970
(2R,3S)-1-(4-methylphenyl)sulfonyl-2-phenylpiperidine-3-carboxamide
CID 132918406
(2S)-2-[(1S)-1-iodoethyl]-1-(4-methylphenyl)sulfonylpyrrolidine
CID 101191700
(5Z,7S)-7-methyl-1-(4-methylphenyl)sulfonyl-3,4,7,8-tetrahydro-2H-azocine
CID 102048950
1-(4-methylphenyl)sulfonyl-2-phenylpyrrolidin-3-one
CID 86002564
2,2,2-trifluoro-1-[(2R)-3-(4-methylphenyl)sulfonyl-2-phenyl-1,3-diazinan-1-yl]ethanone
CID 7355221
1-(4-methylphenyl)sulfonyl-3,3-diphenyl-2,3a,4,5,6,8a-hexahydrocyclohepta[b]pyrrole
CID 135007622
2-[methoxy(phenyl)methyl]-1-(4-methylphenyl)sulfonylpyrrolidine
CID 101498741

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)sulfonyl-7-phenyl-2,3,4,7-tetrahydroazepine?
The IUPAC name of 1-(4-methylphenyl)sulfonyl-7-phenyl-2,3,4,7-tetrahydroazepine (CID 101056783) is 1-(4-methylphenyl)sulfonyl-7-phenyl-2,3,4,7-tetrahydroazepine.
What is the SMILES notation for 1-(4-methylphenyl)sulfonyl-7-phenyl-2,3,4,7-tetrahydroazepine?
The canonical SMILES for 1-(4-methylphenyl)sulfonyl-7-phenyl-2,3,4,7-tetrahydroazepine is Cc1ccc(S(=O)(=O)N2CCCC=CC2c2ccccc2)cc1.
What is the InChIKey of 1-(4-methylphenyl)sulfonyl-7-phenyl-2,3,4,7-tetrahydroazepine?
The InChIKey is XDPKTNCWPAGWPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO2S/c1-16-11-13-18(14-12-16)23(21,22)20-15-7-3-6-10-19(20)17-8-4-2-5-9-17/h2,4-6,8-14,19H,3,7,15H2,1H3.
What are the key properties of 1-(4-methylphenyl)sulfonyl-7-phenyl-2,3,4,7-tetrahydroazepine?
1-(4-methylphenyl)sulfonyl-7-phenyl-2,3,4,7-tetrahydroazepine has a molecular weight of 327.45 g/mol, XLogP of 4.08, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)sulfonyl-7-phenyl-2,3,4,7-tetrahydroazepine is sourced from PubChem (CID 101056783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).