N-[5-(3,5-dimethyl-1,2-oxazol-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

C29H31N5O6S2 — CID 122686507

IUPACN-[5-(3,5-dimethyl-1,2-oxazol-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
SMILESCc1noc(C)c1-c1cnc2c3c(NS(C)(=O)=O)ncc(S(C)(=O)=O)c3n([C@H](c3ccccc3)C3CCOCC3)c2c1
InChIInChI=1S/C29H31N5O6S2/c1-17-24(18(2)40-32-17)21-14-22-26(30-15-21)25-28(23(41(3,35)36)16-31-29(25)33-42(4,37)38)34(22)27(19-8-6-5-7-9-19)20-10-12-39-13-11-20/h5-9,14-16,20,27H,10-13H2,1-4H3,(H,31,33)/t27-/m1/s1
InChIKeyXSELPAJDCMQVBZ-HHHXNRCGSA-N
MW609.73 g/mol
LogP4.65
Rot. Bonds7

About N-[5-(3,5-dimethyl-1,2-oxazol-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-dimethyl-1,2-oxazol-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 122686507) has the molecular formula C29H31N5O6S2 and a molecular weight of 609.73 g/mol. Its IUPAC name is N-[5-(3,5-dimethyl-1,2-oxazol-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-dimethyl-1,2-oxazol-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 CID122686507
Molecular FormulaC29H31N5O6S2
Molecular Weight609.73 g/mol
Exact Mass609.17
IUPAC NameN-[5-(3,5-dimethyl-1,2-oxazol-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
SMILESCc1noc(C)c1-c1cnc2c3c(NS(C)(=O)=O)ncc(S(C)(=O)=O)c3n([C@H](c3ccccc3)C3CCOCC3)c2c1
InChIInChI=1S/C29H31N5O6S2/c1-17-24(18(2)40-32-17)21-14-22-26(30-15-21)25-28(23(41(3,35)36)16-31-29(25)33-42(4,37)38)34(22)27(19-8-6-5-7-9-19)20-10-12-39-13-11-20/h5-9,14-16,20,27H,10-13H2,1-4H3,(H,31,33)/t27-/m1/s1
InChIKeyXSELPAJDCMQVBZ-HHHXNRCGSA-N
XLogP4.65
TPSA146.28 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.73
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze N-[5-(3,5-dimethyl-1,2-oxazol-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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Frequently Asked Questions

What is the IUPAC name of N-[5-(3,5-dimethyl-1,2-oxazol-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-dimethyl-1,2-oxazol-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 122686507) is N-[5-(3,5-dimethyl-1,2-oxazol-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-dimethyl-1,2-oxazol-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-dimethyl-1,2-oxazol-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 Cc1noc(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-dimethyl-1,2-oxazol-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 XSELPAJDCMQVBZ-HHHXNRCGSA-N. The full InChI is InChI=1S/C29H31N5O6S2/c1-17-24(18(2)40-32-17)21-14-22-26(30-15-21)25-28(23(41(3,35)36)16-31-29(25)33-42(4,37)38)34(22)27(19-8-6-5-7-9-19)20-10-12-39-13-11-20/h5-9,14-16,20,27H,10-13H2,1-4H3,(H,31,33)/t27-/m1/s1.
What are the key properties of N-[5-(3,5-dimethyl-1,2-oxazol-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-dimethyl-1,2-oxazol-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 4.65, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(3,5-dimethyl-1,2-oxazol-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 122686507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).