6-(4-chlorophenyl)-1-(4-methylphenyl)sulfonyl-2,3,4,7-tetrahydroazepin-3-ol

C19H20ClNO3S — CID 175079388

IUPAC6-(4-chlorophenyl)-1-(4-methylphenyl)sulfonyl-2,3,4,7-tetrahydroazepin-3-ol
SMILESCc1ccc(S(=O)(=O)N2CC(c3ccc(Cl)cc3)=CCC(O)C2)cc1
InChIInChI=1S/C19H20ClNO3S/c1-14-2-10-19(11-3-14)25(23,24)21-12-16(6-9-18(22)13-21)15-4-7-17(20)8-5-15/h2-8,10-11,18,22H,9,12-13H2,1H3
InChIKeyOQIBTZOGWWQORJ-UHFFFAOYSA-N
MW377.89 g/mol
LogP3.49
Rot. Bonds3

About 6-(4-chlorophenyl)-1-(4-methylphenyl)sulfonyl-2,3,4,7-tetrahydroazepin-3-ol

6-(4-chlorophenyl)-1-(4-methylphenyl)sulfonyl-2,3,4,7-tetrahydroazepin-3-ol (PubChem CID 175079388) has the molecular formula C19H20ClNO3S and a molecular weight of 377.89 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-1-(4-methylphenyl)sulfonyl-2,3,4,7-tetrahydroazepin-3-ol.

Molecular Properties

Compound Name6-(4-chlorophenyl)-1-(4-methylphenyl)sulfonyl-2,3,4,7-tetrahydroazepin-3-ol
PubChem CID175079388
Molecular FormulaC19H20ClNO3S
Molecular Weight377.89 g/mol
Exact Mass377.09
IUPAC Name6-(4-chlorophenyl)-1-(4-methylphenyl)sulfonyl-2,3,4,7-tetrahydroazepin-3-ol
SMILESCc1ccc(S(=O)(=O)N2CC(c3ccc(Cl)cc3)=CCC(O)C2)cc1
InChIInChI=1S/C19H20ClNO3S/c1-14-2-10-19(11-3-14)25(23,24)21-12-16(6-9-18(22)13-21)15-4-7-17(20)8-5-15/h2-8,10-11,18,22H,9,12-13H2,1H3
InChIKeyOQIBTZOGWWQORJ-UHFFFAOYSA-N
XLogP3.49
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.89
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-chlorophenyl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole
CID 86224949
1-(4-methylphenyl)sulfonyl-5-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-3-ol
CID 101392963
(3S,5S)-5-methyl-1-(4-methylphenyl)sulfonylpiperidin-3-ol
CID 135044668
(3R,5S)-5-methyl-1-(4-methylphenyl)sulfonylpiperidin-3-ol
CID 135044550
(1E,8E)-6,13-bis-(4-methylphenyl)sulfonyl-6,13-diazatricyclo[9.3.0.04,8]tetradeca-1,8-diene
CID 12983128
5,5-dimethyl-1-(4-methylphenyl)sulfonylpiperidin-3-ol
CID 52950936
1-(4-propan-2-ylphenyl)sulfonylazetidin-3-ol
CID 55177243
(4-chlorophenyl)-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methanone
CID 1438183
2,2-bis(4-chlorophenyl)-9-cyclohexylidene-5-(4-methylphenyl)sulfonyl-5-azatricyclo[5.2.0.01,3]non-7-ene
CID 56934699
1-(4-chlorophenyl)sulfonyl-3-cyclopropylazetidine
CID 154870443
4-(4-chlorophenyl)sulfonyl-2-methyl-6-(4-methylphenyl)morpholine
CID 110369122
(3S,4R)-3-(2-chloropropan-2-yl)-1-(4-methylphenyl)sulfonylpiperidin-4-ol
CID 102179755

Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorophenyl)-1-(4-methylphenyl)sulfonyl-2,3,4,7-tetrahydroazepin-3-ol?
The IUPAC name of 6-(4-chlorophenyl)-1-(4-methylphenyl)sulfonyl-2,3,4,7-tetrahydroazepin-3-ol (CID 175079388) is 6-(4-chlorophenyl)-1-(4-methylphenyl)sulfonyl-2,3,4,7-tetrahydroazepin-3-ol.
What is the SMILES notation for 6-(4-chlorophenyl)-1-(4-methylphenyl)sulfonyl-2,3,4,7-tetrahydroazepin-3-ol?
The canonical SMILES for 6-(4-chlorophenyl)-1-(4-methylphenyl)sulfonyl-2,3,4,7-tetrahydroazepin-3-ol is Cc1ccc(S(=O)(=O)N2CC(c3ccc(Cl)cc3)=CCC(O)C2)cc1.
What is the InChIKey of 6-(4-chlorophenyl)-1-(4-methylphenyl)sulfonyl-2,3,4,7-tetrahydroazepin-3-ol?
The InChIKey is OQIBTZOGWWQORJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClNO3S/c1-14-2-10-19(11-3-14)25(23,24)21-12-16(6-9-18(22)13-21)15-4-7-17(20)8-5-15/h2-8,10-11,18,22H,9,12-13H2,1H3.
What are the key properties of 6-(4-chlorophenyl)-1-(4-methylphenyl)sulfonyl-2,3,4,7-tetrahydroazepin-3-ol?
6-(4-chlorophenyl)-1-(4-methylphenyl)sulfonyl-2,3,4,7-tetrahydroazepin-3-ol has a molecular weight of 377.89 g/mol, XLogP of 3.49, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorophenyl)-1-(4-methylphenyl)sulfonyl-2,3,4,7-tetrahydroazepin-3-ol is sourced from PubChem (CID 175079388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).