4-[[(1S,9S)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-11-yl]sulfonyl]benzamide

C15H17N5O4S — CID 118786051

IUPAC4-[[(1S,9S)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-11-yl]sulfonyl]benzamide
SMILESNC(=O)c1ccc(S(=O)(=O)N2CC[C@H]3[C@H](C2)OCc2cnnn23)cc1
InChIInChI=1S/C15H17N5O4S/c16-15(21)10-1-3-12(4-2-10)25(22,23)19-6-5-13-14(8-19)24-9-11-7-17-18-20(11)13/h1-4,7,13-14H,5-6,8-9H2,(H2,16,21)/t13-,14-/m0/s1
InChIKeyVBRHMFGIUVACNE-KBPBESRZSA-N
MW363.40 g/mol
LogP-0.09
Rot. Bonds3

About 4-[[(1S,9S)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-11-yl]sulfonyl]benzamide

4-[[(1S,9S)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-11-yl]sulfonyl]benzamide (PubChem CID 118786051) has the molecular formula C15H17N5O4S and a molecular weight of 363.40 g/mol. Its IUPAC name is 4-[[(1S,9S)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-11-yl]sulfonyl]benzamide.

Molecular Properties

Compound Name4-[[(1S,9S)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-11-yl]sulfonyl]benzamide
PubChem CID118786051
Molecular FormulaC15H17N5O4S
Molecular Weight363.40 g/mol
Exact Mass363.10
IUPAC Name4-[[(1S,9S)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-11-yl]sulfonyl]benzamide
SMILESNC(=O)c1ccc(S(=O)(=O)N2CC[C@H]3[C@H](C2)OCc2cnnn23)cc1
InChIInChI=1S/C15H17N5O4S/c16-15(21)10-1-3-12(4-2-10)25(22,23)19-6-5-13-14(8-19)24-9-11-7-17-18-20(11)13/h1-4,7,13-14H,5-6,8-9H2,(H2,16,21)/t13-,14-/m0/s1
InChIKeyVBRHMFGIUVACNE-KBPBESRZSA-N
XLogP-0.09
TPSA120.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.40
LogP ≤ 5-0.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[[(1S,9S)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-11-yl]sulfonyl]benzamide with MolForge

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Related Compounds

(1S,9S)-11-(1-propylpyrazol-4-yl)sulfonyl-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene
CID 118792989
4-methyl-3-[(1S,9S)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene-12-carbonyl]benzenesulfonamide
CID 118786383
[4-(2-methyltetrazol-5-yl)phenyl]-[(1S,9S)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-11-yl]methanone
CID 118771875
4-(3,9-diazabicyclo[4.2.1]nonan-3-ylsulfonyl)benzamide
CID 115314215
[(1S,9S)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-11-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 118772108
(1S,9S)-N-cyclohexyl-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene-11-carboxamide
CID 118794652
(2-methylsulfanylpyrimidin-5-yl)-[(1S,9S)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-11-yl]methanone
CID 118771922
4-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]sulfonyl]benzamide
CID 40882510
4-[3-(hydroxymethyl)piperidin-1-yl]sulfonylbenzamide
CID 43589644
2-(4-fluorophenoxy)-1-[(1S,9S)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-11-yl]ethanone
CID 118784387
4-[3-(2-hydroxyethyl)piperidin-1-yl]sulfonylbenzamide
CID 62357804
4-[3-(1-aminoethyl)piperidin-1-yl]sulfonylbenzamide;hydrochloride
CID 119984385

Frequently Asked Questions

What is the IUPAC name of 4-[[(1S,9S)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-11-yl]sulfonyl]benzamide?
The IUPAC name of 4-[[(1S,9S)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-11-yl]sulfonyl]benzamide (CID 118786051) is 4-[[(1S,9S)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-11-yl]sulfonyl]benzamide.
What is the SMILES notation for 4-[[(1S,9S)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-11-yl]sulfonyl]benzamide?
The canonical SMILES for 4-[[(1S,9S)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-11-yl]sulfonyl]benzamide is NC(=O)c1ccc(S(=O)(=O)N2CC[C@H]3[C@H](C2)OCc2cnnn23)cc1.
What is the InChIKey of 4-[[(1S,9S)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-11-yl]sulfonyl]benzamide?
The InChIKey is VBRHMFGIUVACNE-KBPBESRZSA-N. The full InChI is InChI=1S/C15H17N5O4S/c16-15(21)10-1-3-12(4-2-10)25(22,23)19-6-5-13-14(8-19)24-9-11-7-17-18-20(11)13/h1-4,7,13-14H,5-6,8-9H2,(H2,16,21)/t13-,14-/m0/s1.
What are the key properties of 4-[[(1S,9S)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-11-yl]sulfonyl]benzamide?
4-[[(1S,9S)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-11-yl]sulfonyl]benzamide has a molecular weight of 363.40 g/mol, XLogP of -0.09, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S,9S)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-11-yl]sulfonyl]benzamide is sourced from PubChem (CID 118786051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).