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]cyclopropanesulfonamide

C31H33N5O6S2 — CID 122686427

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]cyclopropanesulfonamide
SMILESCc1noc(C)c1-c1cnc2c3c(NS(=O)(=O)C4CC4)ncc(S(C)(=O)=O)c3n([C@H](c3ccccc3)C3CCOCC3)c2c1
InChIInChI=1S/C31H33N5O6S2/c1-18-26(19(2)42-34-18)22-15-24-28(32-16-22)27-30(25(43(3,37)38)17-33-31(27)35-44(39,40)23-9-10-23)36(24)29(20-7-5-4-6-8-20)21-11-13-41-14-12-21/h4-8,15-17,21,23,29H,9-14H2,1-3H3,(H,33,35)/t29-/m1/s1
InChIKeyHGMMPALDWJFWNX-GDLZYMKVSA-N
MW635.77 g/mol
LogP5.18
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]cyclopropanesulfonamide

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]cyclopropanesulfonamide (PubChem CID 122686427) has the molecular formula C31H33N5O6S2 and a molecular weight of 635.77 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]cyclopropanesulfonamide.

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]cyclopropanesulfonamide
PubChem CID122686427
Molecular FormulaC31H33N5O6S2
Molecular Weight635.77 g/mol
Exact Mass635.19
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]cyclopropanesulfonamide
SMILESCc1noc(C)c1-c1cnc2c3c(NS(=O)(=O)C4CC4)ncc(S(C)(=O)=O)c3n([C@H](c3ccccc3)C3CCOCC3)c2c1
InChIInChI=1S/C31H33N5O6S2/c1-18-26(19(2)42-34-18)22-15-24-28(32-16-22)27-30(25(43(3,37)38)17-33-31(27)35-44(39,40)23-9-10-23)36(24)29(20-7-5-4-6-8-20)21-11-13-41-14-12-21/h4-8,15-17,21,23,29H,9-14H2,1-3H3,(H,33,35)/t29-/m1/s1
InChIKeyHGMMPALDWJFWNX-GDLZYMKVSA-N
XLogP5.18
TPSA146.28 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.77
LogP ≤ 55.18
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]cyclopropanesulfonamide 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]cyclopropanesulfonamide?
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]cyclopropanesulfonamide (CID 122686427) 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]cyclopropanesulfonamide.
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]cyclopropanesulfonamide?
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]cyclopropanesulfonamide is Cc1noc(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-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]cyclopropanesulfonamide?
The InChIKey is HGMMPALDWJFWNX-GDLZYMKVSA-N. The full InChI is InChI=1S/C31H33N5O6S2/c1-18-26(19(2)42-34-18)22-15-24-28(32-16-22)27-30(25(43(3,37)38)17-33-31(27)35-44(39,40)23-9-10-23)36(24)29(20-7-5-4-6-8-20)21-11-13-41-14-12-21/h4-8,15-17,21,23,29H,9-14H2,1-3H3,(H,33,35)/t29-/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]cyclopropanesulfonamide?
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]cyclopropanesulfonamide has a molecular weight of 635.77 g/mol, XLogP of 5.18, 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]cyclopropanesulfonamide is sourced from PubChem (CID 122686427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).