(1aR)-4-(4-methylphenyl)sulfonyl-1a,2,3,8b-tetrahydrooxireno[2,3-d][1]benzazepine

C17H17NO3S — CID 89273802

IUPAC(1aR)-4-(4-methylphenyl)sulfonyl-1a,2,3,8b-tetrahydrooxireno[2,3-d][1]benzazepine
SMILESCc1ccc(S(=O)(=O)N2CC[C@H]3OC3c3ccccc32)cc1
InChIInChI=1S/C17H17NO3S/c1-12-6-8-13(9-7-12)22(19,20)18-11-10-16-17(21-16)14-4-2-3-5-15(14)18/h2-9,16-17H,10-11H2,1H3/t16-,17?/m1/s1
InChIKeyOKPIDVJNSJAQGD-TZHYSIJRSA-N
MW315.39 g/mol
LogP3.03
Rot. Bonds2

About (1aR)-4-(4-methylphenyl)sulfonyl-1a,2,3,8b-tetrahydrooxireno[2,3-d][1]benzazepine

(1aR)-4-(4-methylphenyl)sulfonyl-1a,2,3,8b-tetrahydrooxireno[2,3-d][1]benzazepine (PubChem CID 89273802) has the molecular formula C17H17NO3S and a molecular weight of 315.39 g/mol. Its IUPAC name is (1aR)-4-(4-methylphenyl)sulfonyl-1a,2,3,8b-tetrahydrooxireno[2,3-d][1]benzazepine.

Molecular Properties

Compound Name(1aR)-4-(4-methylphenyl)sulfonyl-1a,2,3,8b-tetrahydrooxireno[2,3-d][1]benzazepine
PubChem CID89273802
Molecular FormulaC17H17NO3S
Molecular Weight315.39 g/mol
Exact Mass315.09
IUPAC Name(1aR)-4-(4-methylphenyl)sulfonyl-1a,2,3,8b-tetrahydrooxireno[2,3-d][1]benzazepine
SMILESCc1ccc(S(=O)(=O)N2CC[C@H]3OC3c3ccccc32)cc1
InChIInChI=1S/C17H17NO3S/c1-12-6-8-13(9-7-12)22(19,20)18-11-10-16-17(21-16)14-4-2-3-5-15(14)18/h2-9,16-17H,10-11H2,1H3/t16-,17?/m1/s1
InChIKeyOKPIDVJNSJAQGD-TZHYSIJRSA-N
XLogP3.03
TPSA49.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(4S,6R)-2,8-bis-(4-methylphenyl)sulfonyl-5-oxa-2,8-diazatricyclo[7.4.0.04,6]trideca-1(13),9,11-triene
CID 102589599
3-methoxy-1-(4-methylphenyl)sulfonyl-2,3-dihydroindole
CID 71662647
(3aS,9bS)-5-(4-methylphenyl)sulfonyl-3,3a,4,9b-tetrahydrofuro[3,2-c]quinolin-2-one
CID 101430135
1-(1,3-benzodioxol-5-ylsulfonyl)-4-methyl-3,4-dihydro-2H-quinoline
CID 110737850
2-[(5R)-1-(4-methylphenyl)sulfonyl-2,3,4,5-tetrahydro-1-benzazepin-5-yl]acetic acid
CID 11175806
(3S)-3-(4-methylphenyl)sulfanyl-1-(4-methylphenyl)sulfonyl-2,3-dihydroindole
CID 139092648
3-[fluoro(phenyl)methyl]-1-(4-methylphenyl)sulfonyl-2,3-dihydroindole
CID 154713489
6-(4-methylphenyl)sulfonyl-4-phenyl-1,2,4,4a,5,10b-hexahydropyrano[3,4-c]quinoline
CID 102587358
(4S)-4-methyl-1-[(6-methyl-3-pyridinyl)sulfonyl]-3,4-dihydro-2H-quinoline
CID 99798837
tert-butyl N-[1-(4-methylphenyl)sulfonyl-2,3,4,5-tetrahydro-1-benzazepin-5-yl]carbamate
CID 132517243
3-[fluoro-(4-phenylphenyl)methyl]-1-(4-methylphenyl)sulfonyl-2,3-dihydroindole
CID 154714054
1-(4-methylphenyl)sulfonyl-3-(1-phenylethenyl)-3,4-dihydro-2H-quinolin-4-ol
CID 122202753

Frequently Asked Questions

What is the IUPAC name of (1aR)-4-(4-methylphenyl)sulfonyl-1a,2,3,8b-tetrahydrooxireno[2,3-d][1]benzazepine?
The IUPAC name of (1aR)-4-(4-methylphenyl)sulfonyl-1a,2,3,8b-tetrahydrooxireno[2,3-d][1]benzazepine (CID 89273802) is (1aR)-4-(4-methylphenyl)sulfonyl-1a,2,3,8b-tetrahydrooxireno[2,3-d][1]benzazepine.
What is the SMILES notation for (1aR)-4-(4-methylphenyl)sulfonyl-1a,2,3,8b-tetrahydrooxireno[2,3-d][1]benzazepine?
The canonical SMILES for (1aR)-4-(4-methylphenyl)sulfonyl-1a,2,3,8b-tetrahydrooxireno[2,3-d][1]benzazepine is Cc1ccc(S(=O)(=O)N2CC[C@H]3OC3c3ccccc32)cc1.
What is the InChIKey of (1aR)-4-(4-methylphenyl)sulfonyl-1a,2,3,8b-tetrahydrooxireno[2,3-d][1]benzazepine?
The InChIKey is OKPIDVJNSJAQGD-TZHYSIJRSA-N. The full InChI is InChI=1S/C17H17NO3S/c1-12-6-8-13(9-7-12)22(19,20)18-11-10-16-17(21-16)14-4-2-3-5-15(14)18/h2-9,16-17H,10-11H2,1H3/t16-,17?/m1/s1.
What are the key properties of (1aR)-4-(4-methylphenyl)sulfonyl-1a,2,3,8b-tetrahydrooxireno[2,3-d][1]benzazepine?
(1aR)-4-(4-methylphenyl)sulfonyl-1a,2,3,8b-tetrahydrooxireno[2,3-d][1]benzazepine has a molecular weight of 315.39 g/mol, XLogP of 3.03, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1aR)-4-(4-methylphenyl)sulfonyl-1a,2,3,8b-tetrahydrooxireno[2,3-d][1]benzazepine is sourced from PubChem (CID 89273802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).