(1S,9S)-14-(4-methylphenyl)sulfonyl-11-oxa-12λ6-thia-13,14-diazatricyclo[7.4.1.02,7]tetradeca-2,4,6-triene 12,12-dioxide

C17H18N2O5S2 — CID 177469971

IUPAC(1S,9S)-14-(4-methylphenyl)sulfonyl-11-oxa-12λ6-thia-13,14-diazatricyclo[7.4.1.02,7]tetradeca-2,4,6-triene 12,12-dioxide
SMILESCc1ccc(S(=O)(=O)N2[C@@H]3COS(=O)(=O)N[C@@H]2c2ccccc2C3)cc1
InChIInChI=1S/C17H18N2O5S2/c1-12-6-8-15(9-7-12)25(20,21)19-14-10-13-4-2-3-5-16(13)17(19)18-26(22,23)24-11-14/h2-9,14,17-18H,10-11H2,1H3/t14-,17-/m0/s1
InChIKeyXLGOEVMKYNYXEU-YOEHRIQHSA-N
MW394.47 g/mol
LogP1.47
Rot. Bonds2

About (1S,9S)-14-(4-methylphenyl)sulfonyl-11-oxa-12λ6-thia-13,14-diazatricyclo[7.4.1.02,7]tetradeca-2,4,6-triene 12,12-dioxide

(1S,9S)-14-(4-methylphenyl)sulfonyl-11-oxa-12λ6-thia-13,14-diazatricyclo[7.4.1.02,7]tetradeca-2,4,6-triene 12,12-dioxide (PubChem CID 177469971) has the molecular formula C17H18N2O5S2 and a molecular weight of 394.47 g/mol. Its IUPAC name is (1S,9S)-14-(4-methylphenyl)sulfonyl-11-oxa-12λ6-thia-13,14-diazatricyclo[7.4.1.02,7]tetradeca-2,4,6-triene 12,12-dioxide.

Molecular Properties

Compound Name(1S,9S)-14-(4-methylphenyl)sulfonyl-11-oxa-12λ6-thia-13,14-diazatricyclo[7.4.1.02,7]tetradeca-2,4,6-triene 12,12-dioxide
PubChem CID177469971
Molecular FormulaC17H18N2O5S2
Molecular Weight394.47 g/mol
Exact Mass394.07
IUPAC Name(1S,9S)-14-(4-methylphenyl)sulfonyl-11-oxa-12λ6-thia-13,14-diazatricyclo[7.4.1.02,7]tetradeca-2,4,6-triene 12,12-dioxide
SMILESCc1ccc(S(=O)(=O)N2[C@@H]3COS(=O)(=O)N[C@@H]2c2ccccc2C3)cc1
InChIInChI=1S/C17H18N2O5S2/c1-12-6-8-15(9-7-12)25(20,21)19-14-10-13-4-2-3-5-16(13)17(19)18-26(22,23)24-11-14/h2-9,14,17-18H,10-11H2,1H3/t14-,17-/m0/s1
InChIKeyXLGOEVMKYNYXEU-YOEHRIQHSA-N
XLogP1.47
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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(4R,13R,19S,28S)-12,20-bis-(4-methylphenyl)sulfonyl-12,20-diazaheptacyclo[15.11.0.03,15.04,13.05,10.019,28.022,27]octacosa-1(17),2,5,7,9,15,22,24,26-nonaene
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Frequently Asked Questions

What is the IUPAC name of (1S,9S)-14-(4-methylphenyl)sulfonyl-11-oxa-12λ6-thia-13,14-diazatricyclo[7.4.1.02,7]tetradeca-2,4,6-triene 12,12-dioxide?
The IUPAC name of (1S,9S)-14-(4-methylphenyl)sulfonyl-11-oxa-12λ6-thia-13,14-diazatricyclo[7.4.1.02,7]tetradeca-2,4,6-triene 12,12-dioxide (CID 177469971) is (1S,9S)-14-(4-methylphenyl)sulfonyl-11-oxa-12λ6-thia-13,14-diazatricyclo[7.4.1.02,7]tetradeca-2,4,6-triene 12,12-dioxide.
What is the SMILES notation for (1S,9S)-14-(4-methylphenyl)sulfonyl-11-oxa-12λ6-thia-13,14-diazatricyclo[7.4.1.02,7]tetradeca-2,4,6-triene 12,12-dioxide?
The canonical SMILES for (1S,9S)-14-(4-methylphenyl)sulfonyl-11-oxa-12λ6-thia-13,14-diazatricyclo[7.4.1.02,7]tetradeca-2,4,6-triene 12,12-dioxide is Cc1ccc(S(=O)(=O)N2[C@@H]3COS(=O)(=O)N[C@@H]2c2ccccc2C3)cc1.
What is the InChIKey of (1S,9S)-14-(4-methylphenyl)sulfonyl-11-oxa-12λ6-thia-13,14-diazatricyclo[7.4.1.02,7]tetradeca-2,4,6-triene 12,12-dioxide?
The InChIKey is XLGOEVMKYNYXEU-YOEHRIQHSA-N. The full InChI is InChI=1S/C17H18N2O5S2/c1-12-6-8-15(9-7-12)25(20,21)19-14-10-13-4-2-3-5-16(13)17(19)18-26(22,23)24-11-14/h2-9,14,17-18H,10-11H2,1H3/t14-,17-/m0/s1.
What are the key properties of (1S,9S)-14-(4-methylphenyl)sulfonyl-11-oxa-12λ6-thia-13,14-diazatricyclo[7.4.1.02,7]tetradeca-2,4,6-triene 12,12-dioxide?
(1S,9S)-14-(4-methylphenyl)sulfonyl-11-oxa-12λ6-thia-13,14-diazatricyclo[7.4.1.02,7]tetradeca-2,4,6-triene 12,12-dioxide has a molecular weight of 394.47 g/mol, XLogP of 1.47, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9S)-14-(4-methylphenyl)sulfonyl-11-oxa-12λ6-thia-13,14-diazatricyclo[7.4.1.02,7]tetradeca-2,4,6-triene 12,12-dioxide is sourced from PubChem (CID 177469971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).