5-(3,5-dimethyltriazol-4-yl)-N-methyl-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-11-sulfonamide

C27H29N7O3S — CID 122686531

IUPAC5-(3,5-dimethyltriazol-4-yl)-N-methyl-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-11-sulfonamide
SMILESCNS(=O)(=O)c1ccc2c3ncc(-c4c(C)nnn4C)cc3n(C(c3ccccc3)C3CCOCC3)c2n1
InChIInChI=1S/C27H29N7O3S/c1-17-25(33(3)32-31-17)20-15-22-24(29-16-20)21-9-10-23(38(35,36)28-2)30-27(21)34(22)26(18-7-5-4-6-8-18)19-11-13-37-14-12-19/h4-10,15-16,19,26,28H,11-14H2,1-3H3
InChIKeyCNNGAOACROEUGE-UHFFFAOYSA-N
MW531.64 g/mol
LogP3.61
Rot. Bonds6

About 5-(3,5-dimethyltriazol-4-yl)-N-methyl-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-11-sulfonamide

5-(3,5-dimethyltriazol-4-yl)-N-methyl-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-11-sulfonamide (PubChem CID 122686531) has the molecular formula C27H29N7O3S and a molecular weight of 531.64 g/mol. Its IUPAC name is 5-(3,5-dimethyltriazol-4-yl)-N-methyl-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-11-sulfonamide.

Molecular Properties

Compound Name5-(3,5-dimethyltriazol-4-yl)-N-methyl-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-11-sulfonamide
PubChem CID122686531
Molecular FormulaC27H29N7O3S
Molecular Weight531.64 g/mol
Exact Mass531.21
IUPAC Name5-(3,5-dimethyltriazol-4-yl)-N-methyl-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-11-sulfonamide
SMILESCNS(=O)(=O)c1ccc2c3ncc(-c4c(C)nnn4C)cc3n(C(c3ccccc3)C3CCOCC3)c2n1
InChIInChI=1S/C27H29N7O3S/c1-17-25(33(3)32-31-17)20-15-22-24(29-16-20)21-9-10-23(38(35,36)28-2)30-27(21)34(22)26(18-7-5-4-6-8-18)19-11-13-37-14-12-19/h4-10,15-16,19,26,28H,11-14H2,1-3H3
InChIKeyCNNGAOACROEUGE-UHFFFAOYSA-N
XLogP3.61
TPSA116.82 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.64
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 5-(3,5-dimethyltriazol-4-yl)-N-methyl-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-11-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(3,5-dimethyltriazol-4-yl)-N-methyl-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-11-sulfonamide?
The IUPAC name of 5-(3,5-dimethyltriazol-4-yl)-N-methyl-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-11-sulfonamide (CID 122686531) is 5-(3,5-dimethyltriazol-4-yl)-N-methyl-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-11-sulfonamide.
What is the SMILES notation for 5-(3,5-dimethyltriazol-4-yl)-N-methyl-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-11-sulfonamide?
The canonical SMILES for 5-(3,5-dimethyltriazol-4-yl)-N-methyl-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-11-sulfonamide is CNS(=O)(=O)c1ccc2c3ncc(-c4c(C)nnn4C)cc3n(C(c3ccccc3)C3CCOCC3)c2n1.
What is the InChIKey of 5-(3,5-dimethyltriazol-4-yl)-N-methyl-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-11-sulfonamide?
The InChIKey is CNNGAOACROEUGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N7O3S/c1-17-25(33(3)32-31-17)20-15-22-24(29-16-20)21-9-10-23(38(35,36)28-2)30-27(21)34(22)26(18-7-5-4-6-8-18)19-11-13-37-14-12-19/h4-10,15-16,19,26,28H,11-14H2,1-3H3.
What are the key properties of 5-(3,5-dimethyltriazol-4-yl)-N-methyl-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-11-sulfonamide?
5-(3,5-dimethyltriazol-4-yl)-N-methyl-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-11-sulfonamide has a molecular weight of 531.64 g/mol, XLogP of 3.61, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,5-dimethyltriazol-4-yl)-N-methyl-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-11-sulfonamide is sourced from PubChem (CID 122686531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).