(9S)-5-[3-(methanesulfonamido)phenyl]-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide

C21H21N7O3S — CID 118969259

IUPAC(9S)-5-[3-(methanesulfonamido)phenyl]-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
SMILESCS(=O)(=O)Nc1cccc(-c2ccc3c(n2)N(C(=O)Nc2cnccn2)[C@H]2CCN3C2)c1
InChIInChI=1S/C21H21N7O3S/c1-32(30,31)26-15-4-2-3-14(11-15)17-5-6-18-20(24-17)28(16-7-10-27(18)13-16)21(29)25-19-12-22-8-9-23-19/h2-6,8-9,11-12,16,26H,7,10,13H2,1H3,(H,23,25,29)/t16-/m0/s1
InChIKeyOGDIGHVEGLAKGF-INIZCTEOSA-N
MW451.51 g/mol
LogP2.54
Rot. Bonds4

About (9S)-5-[3-(methanesulfonamido)phenyl]-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide

(9S)-5-[3-(methanesulfonamido)phenyl]-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (PubChem CID 118969259) has the molecular formula C21H21N7O3S and a molecular weight of 451.51 g/mol. Its IUPAC name is (9S)-5-[3-(methanesulfonamido)phenyl]-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide.

Molecular Properties

Compound Name(9S)-5-[3-(methanesulfonamido)phenyl]-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
PubChem CID118969259
Molecular FormulaC21H21N7O3S
Molecular Weight451.51 g/mol
Exact Mass451.14
IUPAC Name(9S)-5-[3-(methanesulfonamido)phenyl]-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
SMILESCS(=O)(=O)Nc1cccc(-c2ccc3c(n2)N(C(=O)Nc2cnccn2)[C@H]2CCN3C2)c1
InChIInChI=1S/C21H21N7O3S/c1-32(30,31)26-15-4-2-3-14(11-15)17-5-6-18-20(24-17)28(16-7-10-27(18)13-16)21(29)25-19-12-22-8-9-23-19/h2-6,8-9,11-12,16,26H,7,10,13H2,1H3,(H,23,25,29)/t16-/m0/s1
InChIKeyOGDIGHVEGLAKGF-INIZCTEOSA-N
XLogP2.54
TPSA120.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.51
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (9S)-5-[3-(methanesulfonamido)phenyl]-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (9S)-5-[3-(methanesulfonamido)phenyl]-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
The IUPAC name of (9S)-5-[3-(methanesulfonamido)phenyl]-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (CID 118969259) is (9S)-5-[3-(methanesulfonamido)phenyl]-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide.
What is the SMILES notation for (9S)-5-[3-(methanesulfonamido)phenyl]-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
The canonical SMILES for (9S)-5-[3-(methanesulfonamido)phenyl]-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide is CS(=O)(=O)Nc1cccc(-c2ccc3c(n2)N(C(=O)Nc2cnccn2)[C@H]2CCN3C2)c1.
What is the InChIKey of (9S)-5-[3-(methanesulfonamido)phenyl]-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
The InChIKey is OGDIGHVEGLAKGF-INIZCTEOSA-N. The full InChI is InChI=1S/C21H21N7O3S/c1-32(30,31)26-15-4-2-3-14(11-15)17-5-6-18-20(24-17)28(16-7-10-27(18)13-16)21(29)25-19-12-22-8-9-23-19/h2-6,8-9,11-12,16,26H,7,10,13H2,1H3,(H,23,25,29)/t16-/m0/s1.
What are the key properties of (9S)-5-[3-(methanesulfonamido)phenyl]-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
(9S)-5-[3-(methanesulfonamido)phenyl]-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide has a molecular weight of 451.51 g/mol, XLogP of 2.54, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-5-[3-(methanesulfonamido)phenyl]-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide is sourced from PubChem (CID 118969259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).