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

C27H28FN7O3S — CID 122687276

IUPACN-[5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]methanesulfonamide
SMILESCc1nnn(C)c1-c1cnc2c3ccc(NS(C)(=O)=O)nc3n(C(c3ccccc3F)C3CCOCC3)c2c1
InChIInChI=1S/C27H28FN7O3S/c1-16-25(34(2)33-31-16)18-14-22-24(29-15-18)20-8-9-23(32-39(3,36)37)30-27(20)35(22)26(17-10-12-38-13-11-17)19-6-4-5-7-21(19)28/h4-9,14-15,17,26H,10-13H2,1-3H3,(H,30,32)
InChIKeyKLJQHHNMABHOAS-UHFFFAOYSA-N
MW549.63 g/mol
LogP4.22
Rot. Bonds6

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

N-[5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]methanesulfonamide (PubChem CID 122687276) has the molecular formula C27H28FN7O3S and a molecular weight of 549.63 g/mol. Its IUPAC name is N-[5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]methanesulfonamide
PubChem CID122687276
Molecular FormulaC27H28FN7O3S
Molecular Weight549.63 g/mol
Exact Mass549.20
IUPAC NameN-[5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]methanesulfonamide
SMILESCc1nnn(C)c1-c1cnc2c3ccc(NS(C)(=O)=O)nc3n(C(c3ccccc3F)C3CCOCC3)c2c1
InChIInChI=1S/C27H28FN7O3S/c1-16-25(34(2)33-31-16)18-14-22-24(29-15-18)20-8-9-23(32-39(3,36)37)30-27(20)35(22)26(17-10-12-38-13-11-17)19-6-4-5-7-21(19)28/h4-9,14-15,17,26H,10-13H2,1-3H3,(H,30,32)
InChIKeyKLJQHHNMABHOAS-UHFFFAOYSA-N
XLogP4.22
TPSA116.82 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.63
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]methanesulfonamide?
The IUPAC name of N-[5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]methanesulfonamide (CID 122687276) is N-[5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]methanesulfonamide.
What is the SMILES notation for N-[5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]methanesulfonamide?
The canonical SMILES for N-[5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]methanesulfonamide is Cc1nnn(C)c1-c1cnc2c3ccc(NS(C)(=O)=O)nc3n(C(c3ccccc3F)C3CCOCC3)c2c1.
What is the InChIKey of N-[5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]methanesulfonamide?
The InChIKey is KLJQHHNMABHOAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN7O3S/c1-16-25(34(2)33-31-16)18-14-22-24(29-15-18)20-8-9-23(32-39(3,36)37)30-27(20)35(22)26(17-10-12-38-13-11-17)19-6-4-5-7-21(19)28/h4-9,14-15,17,26H,10-13H2,1-3H3,(H,30,32).
What are the key properties of N-[5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]methanesulfonamide?
N-[5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]methanesulfonamide has a molecular weight of 549.63 g/mol, XLogP of 4.22, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]methanesulfonamide is sourced from PubChem (CID 122687276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).