(3aR,9aR)-9-(4-methylphenyl)sulfonyl-2,3,3a,9a-tetrahydro-1H-cyclopenta[b][1,4]benzothiazine

C18H19NO2S2 — CID 44598734

IUPAC(3aR,9aR)-9-(4-methylphenyl)sulfonyl-2,3,3a,9a-tetrahydro-1H-cyclopenta[b][1,4]benzothiazine
SMILESCc1ccc(S(=O)(=O)N2c3ccccc3S[C@@H]3CCC[C@H]32)cc1
InChIInChI=1S/C18H19NO2S2/c1-13-9-11-14(12-10-13)23(20,21)19-15-5-2-3-7-17(15)22-18-8-4-6-16(18)19/h2-3,5,7,9-12,16,18H,4,6,8H2,1H3/t16-,18-/m1/s1
InChIKeyNWXQJBVFGJNAHO-SJLPKXTDSA-N
MW345.49 g/mol
LogP4.22
Rot. Bonds2

About (3aR,9aR)-9-(4-methylphenyl)sulfonyl-2,3,3a,9a-tetrahydro-1H-cyclopenta[b][1,4]benzothiazine

(3aR,9aR)-9-(4-methylphenyl)sulfonyl-2,3,3a,9a-tetrahydro-1H-cyclopenta[b][1,4]benzothiazine (PubChem CID 44598734) has the molecular formula C18H19NO2S2 and a molecular weight of 345.49 g/mol. Its IUPAC name is (3aR,9aR)-9-(4-methylphenyl)sulfonyl-2,3,3a,9a-tetrahydro-1H-cyclopenta[b][1,4]benzothiazine.

Molecular Properties

Compound Name(3aR,9aR)-9-(4-methylphenyl)sulfonyl-2,3,3a,9a-tetrahydro-1H-cyclopenta[b][1,4]benzothiazine
PubChem CID44598734
Molecular FormulaC18H19NO2S2
Molecular Weight345.49 g/mol
Exact Mass345.09
IUPAC Name(3aR,9aR)-9-(4-methylphenyl)sulfonyl-2,3,3a,9a-tetrahydro-1H-cyclopenta[b][1,4]benzothiazine
SMILESCc1ccc(S(=O)(=O)N2c3ccccc3S[C@@H]3CCC[C@H]32)cc1
InChIInChI=1S/C18H19NO2S2/c1-13-9-11-14(12-10-13)23(20,21)19-15-5-2-3-7-17(15)22-18-8-4-6-16(18)19/h2-3,5,7,9-12,16,18H,4,6,8H2,1H3/t16-,18-/m1/s1
InChIKeyNWXQJBVFGJNAHO-SJLPKXTDSA-N
XLogP4.22
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.49
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3aR,9aR)-9-(4-methylphenyl)sulfonyl-2,3,3a,9a-tetrahydro-1H-cyclopenta[b][1,4]benzothiazine with MolForge

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Related Compounds

(5aR,10aR)-11-(4-methylphenyl)sulfonyl-6,7,8,9,10,10a-hexahydro-5aH-cyclohepta[b][1,4]benzothiazine
CID 44597020
(2R)-2-methyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzothiazine
CID 96538065
(4aS,9aS)-9-(4-methylphenyl)sulfonyl-3,4,4a,9a-tetrahydro-1H-carbazol-2-one
CID 15261495
2-methyl-1-(4-methylphenyl)sulfonyl-2H-quinoline
CID 10685557
(1S,2R,6S)-7-(4-methylphenyl)sulfonyl-7-azabicyclo[4.1.0]heptan-2-ol
CID 102032381
(11S,15S)-10-(4-methylphenyl)sulfonyl-1,10-diazatetracyclo[7.6.0.02,7.011,15]pentadeca-2,4,6,8-tetraene
CID 132574425
3-methyl-4-(4-methylphenyl)sulfonyl-N-propan-2-yl-3H-1,4-benzothiazin-2-imine
CID 146162114
(2Z,4R)-4-cyclohexyl-3-(4-methylphenyl)sulfonyl-2-[(4-methylphenyl)sulfonylmethylidene]-4H-1,3-benzothiazine
CID 101486669
(5aR,10aR)-11-(4-methylphenyl)sulfonyl-2-phenyl-6,7,8,9,10,10a-hexahydro-5aH-cyclohepta[b][1,4]benzoxazine
CID 101470149
1-(4-methylphenyl)sulfonyl-2-phenyl-2H-quinoline
CID 10618601
4-(4-methylphenyl)sulfonyl-1-phenyl-3,3a,9,9a-tetrahydro-1H-cyclopenta[b]quinoxalin-2-one
CID 71505777
(3aR,9aS)-1-cyclohexylidene-4-(4-methylphenyl)sulfonyl-9,9a-dihydro-3aH-cyclopenta[b]quinoline
CID 164670736

Frequently Asked Questions

What is the IUPAC name of (3aR,9aR)-9-(4-methylphenyl)sulfonyl-2,3,3a,9a-tetrahydro-1H-cyclopenta[b][1,4]benzothiazine?
The IUPAC name of (3aR,9aR)-9-(4-methylphenyl)sulfonyl-2,3,3a,9a-tetrahydro-1H-cyclopenta[b][1,4]benzothiazine (CID 44598734) is (3aR,9aR)-9-(4-methylphenyl)sulfonyl-2,3,3a,9a-tetrahydro-1H-cyclopenta[b][1,4]benzothiazine.
What is the SMILES notation for (3aR,9aR)-9-(4-methylphenyl)sulfonyl-2,3,3a,9a-tetrahydro-1H-cyclopenta[b][1,4]benzothiazine?
The canonical SMILES for (3aR,9aR)-9-(4-methylphenyl)sulfonyl-2,3,3a,9a-tetrahydro-1H-cyclopenta[b][1,4]benzothiazine is Cc1ccc(S(=O)(=O)N2c3ccccc3S[C@@H]3CCC[C@H]32)cc1.
What is the InChIKey of (3aR,9aR)-9-(4-methylphenyl)sulfonyl-2,3,3a,9a-tetrahydro-1H-cyclopenta[b][1,4]benzothiazine?
The InChIKey is NWXQJBVFGJNAHO-SJLPKXTDSA-N. The full InChI is InChI=1S/C18H19NO2S2/c1-13-9-11-14(12-10-13)23(20,21)19-15-5-2-3-7-17(15)22-18-8-4-6-16(18)19/h2-3,5,7,9-12,16,18H,4,6,8H2,1H3/t16-,18-/m1/s1.
What are the key properties of (3aR,9aR)-9-(4-methylphenyl)sulfonyl-2,3,3a,9a-tetrahydro-1H-cyclopenta[b][1,4]benzothiazine?
(3aR,9aR)-9-(4-methylphenyl)sulfonyl-2,3,3a,9a-tetrahydro-1H-cyclopenta[b][1,4]benzothiazine has a molecular weight of 345.49 g/mol, XLogP of 4.22, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,9aR)-9-(4-methylphenyl)sulfonyl-2,3,3a,9a-tetrahydro-1H-cyclopenta[b][1,4]benzothiazine is sourced from PubChem (CID 44598734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).