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]cyclopropanesulfonamide

C30H33N7O5S2 — CID 122686353

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]cyclopropanesulfonamide
SMILESCc1nnn(C)c1-c1cnc2c3c(NS(=O)(=O)C4CC4)ncc(S(C)(=O)=O)c3n([C@H](c3ccccc3)C3CCOCC3)c2c1
InChIInChI=1S/C30H33N7O5S2/c1-18-27(36(2)35-33-18)21-15-23-26(31-16-21)25-29(24(43(3,38)39)17-32-30(25)34-44(40,41)22-9-10-22)37(23)28(19-7-5-4-6-8-19)20-11-13-42-14-12-20/h4-8,15-17,20,22,28H,9-14H2,1-3H3,(H,32,34)/t28-/m1/s1
InChIKeyPGPJVKCSPIQKNB-MUUNZHRXSA-N
MW635.77 g/mol
LogP4.01
Rot. Bonds8

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]cyclopropanesulfonamide

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]cyclopropanesulfonamide (PubChem CID 122686353) has the molecular formula C30H33N7O5S2 and a molecular weight of 635.77 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]cyclopropanesulfonamide.

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]cyclopropanesulfonamide
PubChem CID122686353
Molecular FormulaC30H33N7O5S2
Molecular Weight635.77 g/mol
Exact Mass635.20
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]cyclopropanesulfonamide
SMILESCc1nnn(C)c1-c1cnc2c3c(NS(=O)(=O)C4CC4)ncc(S(C)(=O)=O)c3n([C@H](c3ccccc3)C3CCOCC3)c2c1
InChIInChI=1S/C30H33N7O5S2/c1-18-27(36(2)35-33-18)21-15-23-26(31-16-21)25-29(24(43(3,38)39)17-32-30(25)34-44(40,41)22-9-10-22)37(23)28(19-7-5-4-6-8-19)20-11-13-42-14-12-20/h4-8,15-17,20,22,28H,9-14H2,1-3H3,(H,32,34)/t28-/m1/s1
InChIKeyPGPJVKCSPIQKNB-MUUNZHRXSA-N
XLogP4.01
TPSA150.96 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.77
LogP ≤ 54.01
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]cyclopropanesulfonamide with MolForge

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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]cyclopropanesulfonamide?
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]cyclopropanesulfonamide (CID 122686353) 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]cyclopropanesulfonamide.
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]cyclopropanesulfonamide?
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]cyclopropanesulfonamide is Cc1nnn(C)c1-c1cnc2c3c(NS(=O)(=O)C4CC4)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]cyclopropanesulfonamide?
The InChIKey is PGPJVKCSPIQKNB-MUUNZHRXSA-N. The full InChI is InChI=1S/C30H33N7O5S2/c1-18-27(36(2)35-33-18)21-15-23-26(31-16-21)25-29(24(43(3,38)39)17-32-30(25)34-44(40,41)22-9-10-22)37(23)28(19-7-5-4-6-8-19)20-11-13-42-14-12-20/h4-8,15-17,20,22,28H,9-14H2,1-3H3,(H,32,34)/t28-/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]cyclopropanesulfonamide?
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]cyclopropanesulfonamide has a molecular weight of 635.77 g/mol, XLogP of 4.01, 8 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]cyclopropanesulfonamide is sourced from PubChem (CID 122686353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).