(13R)-N-(4-cyclopropyl-2-sulfamoylphenyl)-13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxamide

C21H21N5O4S — CID 167432876

IUPAC(13R)-N-(4-cyclopropyl-2-sulfamoylphenyl)-13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxamide
SMILESC[C@@H]1CNC(=O)c2cc3ccc(C(=O)Nc4ccc(C5CC5)cc4S(N)(=O)=O)nc3n21
InChIInChI=1S/C21H21N5O4S/c1-11-10-23-21(28)17-8-14-5-7-16(24-19(14)26(11)17)20(27)25-15-6-4-13(12-2-3-12)9-18(15)31(22,29)30/h4-9,11-12H,2-3,10H2,1H3,(H,23,28)(H,25,27)(H2,22,29,30)/t11-/m1/s1
InChIKeyVAIRNTBMEAWYSB-LLVKDONJSA-N
MW439.50 g/mol
LogP2.12
Rot. Bonds4

About (13R)-N-(4-cyclopropyl-2-sulfamoylphenyl)-13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxamide

(13R)-N-(4-cyclopropyl-2-sulfamoylphenyl)-13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxamide (PubChem CID 167432876) has the molecular formula C21H21N5O4S and a molecular weight of 439.50 g/mol. Its IUPAC name is (13R)-N-(4-cyclopropyl-2-sulfamoylphenyl)-13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxamide.

Molecular Properties

Compound Name(13R)-N-(4-cyclopropyl-2-sulfamoylphenyl)-13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxamide
PubChem CID167432876
Molecular FormulaC21H21N5O4S
Molecular Weight439.50 g/mol
Exact Mass439.13
IUPAC Name(13R)-N-(4-cyclopropyl-2-sulfamoylphenyl)-13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxamide
SMILESC[C@@H]1CNC(=O)c2cc3ccc(C(=O)Nc4ccc(C5CC5)cc4S(N)(=O)=O)nc3n21
InChIInChI=1S/C21H21N5O4S/c1-11-10-23-21(28)17-8-14-5-7-16(24-19(14)26(11)17)20(27)25-15-6-4-13(12-2-3-12)9-18(15)31(22,29)30/h4-9,11-12H,2-3,10H2,1H3,(H,23,28)(H,25,27)(H2,22,29,30)/t11-/m1/s1
InChIKeyVAIRNTBMEAWYSB-LLVKDONJSA-N
XLogP2.12
TPSA136.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.50
LogP ≤ 52.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (13R)-N-(4-cyclopropyl-2-sulfamoylphenyl)-13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxamide?
The IUPAC name of (13R)-N-(4-cyclopropyl-2-sulfamoylphenyl)-13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxamide (CID 167432876) is (13R)-N-(4-cyclopropyl-2-sulfamoylphenyl)-13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxamide.
What is the SMILES notation for (13R)-N-(4-cyclopropyl-2-sulfamoylphenyl)-13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxamide?
The canonical SMILES for (13R)-N-(4-cyclopropyl-2-sulfamoylphenyl)-13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxamide is C[C@@H]1CNC(=O)c2cc3ccc(C(=O)Nc4ccc(C5CC5)cc4S(N)(=O)=O)nc3n21.
What is the InChIKey of (13R)-N-(4-cyclopropyl-2-sulfamoylphenyl)-13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxamide?
The InChIKey is VAIRNTBMEAWYSB-LLVKDONJSA-N. The full InChI is InChI=1S/C21H21N5O4S/c1-11-10-23-21(28)17-8-14-5-7-16(24-19(14)26(11)17)20(27)25-15-6-4-13(12-2-3-12)9-18(15)31(22,29)30/h4-9,11-12H,2-3,10H2,1H3,(H,23,28)(H,25,27)(H2,22,29,30)/t11-/m1/s1.
What are the key properties of (13R)-N-(4-cyclopropyl-2-sulfamoylphenyl)-13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxamide?
(13R)-N-(4-cyclopropyl-2-sulfamoylphenyl)-13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxamide has a molecular weight of 439.50 g/mol, XLogP of 2.12, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (13R)-N-(4-cyclopropyl-2-sulfamoylphenyl)-13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxamide is sourced from PubChem (CID 167432876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).