(5aR,10aR)-11-(4-methylphenyl)sulfonyl-6,7,8,9,10,10a-hexahydro-5aH-cyclohepta[b][1,4]benzothiazine

C20H23NO2S2 — CID 44597020

IUPAC(5aR,10aR)-11-(4-methylphenyl)sulfonyl-6,7,8,9,10,10a-hexahydro-5aH-cyclohepta[b][1,4]benzothiazine
SMILESCc1ccc(S(=O)(=O)N2c3ccccc3S[C@@H]3CCCCC[C@H]32)cc1
InChIInChI=1S/C20H23NO2S2/c1-15-11-13-16(14-12-15)25(22,23)21-17-7-3-2-4-9-19(17)24-20-10-6-5-8-18(20)21/h5-6,8,10-14,17,19H,2-4,7,9H2,1H3/t17-,19-/m1/s1
InChIKeyGUXLPEDMFWFIOC-IEBWSBKVSA-N
MW373.54 g/mol
LogP5.00
Rot. Bonds2

About (5aR,10aR)-11-(4-methylphenyl)sulfonyl-6,7,8,9,10,10a-hexahydro-5aH-cyclohepta[b][1,4]benzothiazine

(5aR,10aR)-11-(4-methylphenyl)sulfonyl-6,7,8,9,10,10a-hexahydro-5aH-cyclohepta[b][1,4]benzothiazine (PubChem CID 44597020) has the molecular formula C20H23NO2S2 and a molecular weight of 373.54 g/mol. Its IUPAC name is (5aR,10aR)-11-(4-methylphenyl)sulfonyl-6,7,8,9,10,10a-hexahydro-5aH-cyclohepta[b][1,4]benzothiazine.

Molecular Properties

Compound Name(5aR,10aR)-11-(4-methylphenyl)sulfonyl-6,7,8,9,10,10a-hexahydro-5aH-cyclohepta[b][1,4]benzothiazine
PubChem CID44597020
Molecular FormulaC20H23NO2S2
Molecular Weight373.54 g/mol
Exact Mass373.12
IUPAC Name(5aR,10aR)-11-(4-methylphenyl)sulfonyl-6,7,8,9,10,10a-hexahydro-5aH-cyclohepta[b][1,4]benzothiazine
SMILESCc1ccc(S(=O)(=O)N2c3ccccc3S[C@@H]3CCCCC[C@H]32)cc1
InChIInChI=1S/C20H23NO2S2/c1-15-11-13-16(14-12-15)25(22,23)21-17-7-3-2-4-9-19(17)24-20-10-6-5-8-18(20)21/h5-6,8,10-14,17,19H,2-4,7,9H2,1H3/t17-,19-/m1/s1
InChIKeyGUXLPEDMFWFIOC-IEBWSBKVSA-N
XLogP5.00
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.54
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3aR,9aR)-9-(4-methylphenyl)sulfonyl-2,3,3a,9a-tetrahydro-1H-cyclopenta[b][1,4]benzothiazine
CID 44598734
(2R)-2-methyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzothiazine
CID 96538065
(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
(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
(3aR,9aS)-1-cyclohexylidene-4-(4-methylphenyl)sulfonyl-9,9a-dihydro-3aH-cyclopenta[b]quinoline
CID 164670736
(4aR,10aR)-8-tert-butyl-10-(4-methylphenyl)sulfonyl-1,2,3,4,4a,10a-hexahydrophenoxazine
CID 101470145
3-methyl-4-(4-methylphenyl)sulfonyl-N-propan-2-yl-3H-1,4-benzothiazin-2-imine
CID 146162114
2-cyclohexyl-1-(4-methylphenyl)sulfonylpyrrolidine
CID 151276711
4-(4-methylphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzothiazepine
CID 102420468
1-(4-methylphenyl)sulfonyl-2-phenyl-2H-quinoline
CID 10618601

Frequently Asked Questions

What is the IUPAC name of (5aR,10aR)-11-(4-methylphenyl)sulfonyl-6,7,8,9,10,10a-hexahydro-5aH-cyclohepta[b][1,4]benzothiazine?
The IUPAC name of (5aR,10aR)-11-(4-methylphenyl)sulfonyl-6,7,8,9,10,10a-hexahydro-5aH-cyclohepta[b][1,4]benzothiazine (CID 44597020) is (5aR,10aR)-11-(4-methylphenyl)sulfonyl-6,7,8,9,10,10a-hexahydro-5aH-cyclohepta[b][1,4]benzothiazine.
What is the SMILES notation for (5aR,10aR)-11-(4-methylphenyl)sulfonyl-6,7,8,9,10,10a-hexahydro-5aH-cyclohepta[b][1,4]benzothiazine?
The canonical SMILES for (5aR,10aR)-11-(4-methylphenyl)sulfonyl-6,7,8,9,10,10a-hexahydro-5aH-cyclohepta[b][1,4]benzothiazine is Cc1ccc(S(=O)(=O)N2c3ccccc3S[C@@H]3CCCCC[C@H]32)cc1.
What is the InChIKey of (5aR,10aR)-11-(4-methylphenyl)sulfonyl-6,7,8,9,10,10a-hexahydro-5aH-cyclohepta[b][1,4]benzothiazine?
The InChIKey is GUXLPEDMFWFIOC-IEBWSBKVSA-N. The full InChI is InChI=1S/C20H23NO2S2/c1-15-11-13-16(14-12-15)25(22,23)21-17-7-3-2-4-9-19(17)24-20-10-6-5-8-18(20)21/h5-6,8,10-14,17,19H,2-4,7,9H2,1H3/t17-,19-/m1/s1.
What are the key properties of (5aR,10aR)-11-(4-methylphenyl)sulfonyl-6,7,8,9,10,10a-hexahydro-5aH-cyclohepta[b][1,4]benzothiazine?
(5aR,10aR)-11-(4-methylphenyl)sulfonyl-6,7,8,9,10,10a-hexahydro-5aH-cyclohepta[b][1,4]benzothiazine has a molecular weight of 373.54 g/mol, XLogP of 5.00, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR,10aR)-11-(4-methylphenyl)sulfonyl-6,7,8,9,10,10a-hexahydro-5aH-cyclohepta[b][1,4]benzothiazine is sourced from PubChem (CID 44597020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).