N-[5-(3,5-dimethyltriazol-4-yl)-10-methylsulfonyl-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-yl]methanesulfonamide

C28H31N7O5S2 — CID 122686556

IUPACN-[5-(3,5-dimethyltriazol-4-yl)-10-methylsulfonyl-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-yl]methanesulfonamide
SMILESCc1nnn(C)c1-c1cnc2c3c(NS(C)(=O)=O)ncc(S(C)(=O)=O)c3n([C@H](c3ccccc3)C3CCOCC3)c2c1
InChIInChI=1S/C28H31N7O5S2/c1-17-25(34(2)33-31-17)20-14-21-24(29-15-20)23-27(22(41(3,36)37)16-30-28(23)32-42(4,38)39)35(21)26(18-8-6-5-7-9-18)19-10-12-40-13-11-19/h5-9,14-16,19,26H,10-13H2,1-4H3,(H,30,32)/t26-/m1/s1
InChIKeyQPOJXZKVLMRTFP-AREMUKBSSA-N
MW609.73 g/mol
LogP3.48
Rot. Bonds7

About N-[5-(3,5-dimethyltriazol-4-yl)-10-methylsulfonyl-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-yl]methanesulfonamide

N-[5-(3,5-dimethyltriazol-4-yl)-10-methylsulfonyl-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-yl]methanesulfonamide (PubChem CID 122686556) has the molecular formula C28H31N7O5S2 and a molecular weight of 609.73 g/mol. Its IUPAC name is N-[5-(3,5-dimethyltriazol-4-yl)-10-methylsulfonyl-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[5-(3,5-dimethyltriazol-4-yl)-10-methylsulfonyl-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-yl]methanesulfonamide
PubChem CID122686556
Molecular FormulaC28H31N7O5S2
Molecular Weight609.73 g/mol
Exact Mass609.18
IUPAC NameN-[5-(3,5-dimethyltriazol-4-yl)-10-methylsulfonyl-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-yl]methanesulfonamide
SMILESCc1nnn(C)c1-c1cnc2c3c(NS(C)(=O)=O)ncc(S(C)(=O)=O)c3n([C@H](c3ccccc3)C3CCOCC3)c2c1
InChIInChI=1S/C28H31N7O5S2/c1-17-25(34(2)33-31-17)20-14-21-24(29-15-20)23-27(22(41(3,36)37)16-30-28(23)32-42(4,38)39)35(21)26(18-8-6-5-7-9-18)19-10-12-40-13-11-19/h5-9,14-16,19,26H,10-13H2,1-4H3,(H,30,32)/t26-/m1/s1
InChIKeyQPOJXZKVLMRTFP-AREMUKBSSA-N
XLogP3.48
TPSA150.96 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.73
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze N-[5-(3,5-dimethyltriazol-4-yl)-10-methylsulfonyl-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-yl]methanesulfonamide with MolForge

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Related Compounds

[10-methylsulfonyl-5-[3-methyl-5-(trideuteriomethyl)triazol-4-yl]-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-yl]methoxymethanol
CID 122694827
3-(3,5-dimethyltriazol-4-yl)-6-methylsulfonyl-5-[(S)-oxan-4-yl(phenyl)methyl]-9-[1-(sulfinatoamino)cyclopropyl]pyrido[3,2-b]indole
CID 135315072
3-(3,5-dimethyltriazol-4-yl)-9-fluoro-7-methylsulfonyl-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole
CID 118201197
13-chloro-8-[(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethyltriazol-4-yl)-10-methylsulfonyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
CID 122686361
5-(3,5-dimethyltriazol-4-yl)-13-ethoxy-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-10-methylsulfonyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
CID 138403632
5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-10-methylsulfonyl-13-propan-2-yloxy-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
CID 138403643
N-[3-(3,5-dimethyltriazol-4-yl)-6-methylsulfonyl-5-[(1R)-1-(oxan-4-yl)ethyl]pyrido[3,2-b]indol-9-yl]methanesulfonamide
CID 161235736
tert-butyl 4-[3-(3,5-dimethyltriazol-4-yl)-6-methylsulfonyl-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-9-yl]piperazine-1-carboxylate
CID 122689880
3-(3,5-dimethyltriazol-4-yl)-6-methyl-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole
CID 121422542
[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]-imino-methyl-oxo-λ6-sulfane
CID 118196555
5-bromo-10-(3,5-dimethyltriazol-4-yl)-3-methyl-7-[(S)-oxan-4-yl(phenyl)methyl]-3,4,7,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene
CID 150924259
10-chloro-5-(3,5-dimethyltriazol-4-yl)-13-fluoro-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
CID 122686504

Frequently Asked Questions

What is the IUPAC name of N-[5-(3,5-dimethyltriazol-4-yl)-10-methylsulfonyl-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-yl]methanesulfonamide?
The IUPAC name of N-[5-(3,5-dimethyltriazol-4-yl)-10-methylsulfonyl-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-yl]methanesulfonamide (CID 122686556) is N-[5-(3,5-dimethyltriazol-4-yl)-10-methylsulfonyl-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-yl]methanesulfonamide.
What is the SMILES notation for N-[5-(3,5-dimethyltriazol-4-yl)-10-methylsulfonyl-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-yl]methanesulfonamide?
The canonical SMILES for N-[5-(3,5-dimethyltriazol-4-yl)-10-methylsulfonyl-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-yl]methanesulfonamide is Cc1nnn(C)c1-c1cnc2c3c(NS(C)(=O)=O)ncc(S(C)(=O)=O)c3n([C@H](c3ccccc3)C3CCOCC3)c2c1.
What is the InChIKey of N-[5-(3,5-dimethyltriazol-4-yl)-10-methylsulfonyl-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-yl]methanesulfonamide?
The InChIKey is QPOJXZKVLMRTFP-AREMUKBSSA-N. The full InChI is InChI=1S/C28H31N7O5S2/c1-17-25(34(2)33-31-17)20-14-21-24(29-15-20)23-27(22(41(3,36)37)16-30-28(23)32-42(4,38)39)35(21)26(18-8-6-5-7-9-18)19-10-12-40-13-11-19/h5-9,14-16,19,26H,10-13H2,1-4H3,(H,30,32)/t26-/m1/s1.
What are the key properties of N-[5-(3,5-dimethyltriazol-4-yl)-10-methylsulfonyl-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-yl]methanesulfonamide?
N-[5-(3,5-dimethyltriazol-4-yl)-10-methylsulfonyl-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-yl]methanesulfonamide has a molecular weight of 609.73 g/mol, XLogP of 3.48, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(3,5-dimethyltriazol-4-yl)-10-methylsulfonyl-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-yl]methanesulfonamide is sourced from PubChem (CID 122686556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).