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]ethanesulfonamide

C30H33N5O6S2 — CID 122686679

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]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1ncc(S(C)(=O)=O)c2c1c1ncc(-c3c(C)noc3C)cc1n2[C@H](c1ccccc1)C1CCOCC1
InChIInChI=1S/C30H33N5O6S2/c1-5-43(38,39)34-30-26-27-23(15-22(16-31-27)25-18(2)33-41-19(25)3)35(29(26)24(17-32-30)42(4,36)37)28(20-9-7-6-8-10-20)21-11-13-40-14-12-21/h6-10,15-17,21,28H,5,11-14H2,1-4H3,(H,32,34)/t28-/m1/s1
InChIKeyFUSOTIJOJXFQNQ-MUUNZHRXSA-N
MW623.76 g/mol
LogP5.04
Rot. Bonds8

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]ethanesulfonamide

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]ethanesulfonamide (PubChem CID 122686679) has the molecular formula C30H33N5O6S2 and a molecular weight of 623.76 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]ethanesulfonamide.

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]ethanesulfonamide
PubChem CID122686679
Molecular FormulaC30H33N5O6S2
Molecular Weight623.76 g/mol
Exact Mass623.19
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]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1ncc(S(C)(=O)=O)c2c1c1ncc(-c3c(C)noc3C)cc1n2[C@H](c1ccccc1)C1CCOCC1
InChIInChI=1S/C30H33N5O6S2/c1-5-43(38,39)34-30-26-27-23(15-22(16-31-27)25-18(2)33-41-19(25)3)35(29(26)24(17-32-30)42(4,36)37)28(20-9-7-6-8-10-20)21-11-13-40-14-12-21/h6-10,15-17,21,28H,5,11-14H2,1-4H3,(H,32,34)/t28-/m1/s1
InChIKeyFUSOTIJOJXFQNQ-MUUNZHRXSA-N
XLogP5.04
TPSA146.28 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.76
LogP ≤ 55.04
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]ethanesulfonamide 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]ethanesulfonamide?
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]ethanesulfonamide (CID 122686679) 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]ethanesulfonamide.
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]ethanesulfonamide?
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]ethanesulfonamide is CCS(=O)(=O)Nc1ncc(S(C)(=O)=O)c2c1c1ncc(-c3c(C)noc3C)cc1n2[C@H](c1ccccc1)C1CCOCC1.
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]ethanesulfonamide?
The InChIKey is FUSOTIJOJXFQNQ-MUUNZHRXSA-N. The full InChI is InChI=1S/C30H33N5O6S2/c1-5-43(38,39)34-30-26-27-23(15-22(16-31-27)25-18(2)33-41-19(25)3)35(29(26)24(17-32-30)42(4,36)37)28(20-9-7-6-8-10-20)21-11-13-40-14-12-21/h6-10,15-17,21,28H,5,11-14H2,1-4H3,(H,32,34)/t28-/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]ethanesulfonamide?
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]ethanesulfonamide has a molecular weight of 623.76 g/mol, XLogP of 5.04, 8 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]ethanesulfonamide is sourced from PubChem (CID 122686679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).