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]propane-2-sulfonamide

C31H35N5O6S2 — CID 122687195

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]propane-2-sulfonamide
SMILESCc1noc(C)c1-c1cnc2c3c(NS(=O)(=O)C(C)C)ncc(S(C)(=O)=O)c3n([C@H](c3ccccc3)C3CCOCC3)c2c1
InChIInChI=1S/C31H35N5O6S2/c1-18(2)44(39,40)35-31-27-28-24(15-23(16-32-28)26-19(3)34-42-20(26)4)36(30(27)25(17-33-31)43(5,37)38)29(21-9-7-6-8-10-21)22-11-13-41-14-12-22/h6-10,15-18,22,29H,11-14H2,1-5H3,(H,33,35)/t29-/m1/s1
InChIKeyGUYLIUWVXDXPBR-GDLZYMKVSA-N
MW637.78 g/mol
LogP5.43
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]propane-2-sulfonamide

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]propane-2-sulfonamide (PubChem CID 122687195) has the molecular formula C31H35N5O6S2 and a molecular weight of 637.78 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]propane-2-sulfonamide.

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]propane-2-sulfonamide
PubChem CID122687195
Molecular FormulaC31H35N5O6S2
Molecular Weight637.78 g/mol
Exact Mass637.20
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]propane-2-sulfonamide
SMILESCc1noc(C)c1-c1cnc2c3c(NS(=O)(=O)C(C)C)ncc(S(C)(=O)=O)c3n([C@H](c3ccccc3)C3CCOCC3)c2c1
InChIInChI=1S/C31H35N5O6S2/c1-18(2)44(39,40)35-31-27-28-24(15-23(16-32-28)26-19(3)34-42-20(26)4)36(30(27)25(17-33-31)43(5,37)38)29(21-9-7-6-8-10-21)22-11-13-41-14-12-22/h6-10,15-18,22,29H,11-14H2,1-5H3,(H,33,35)/t29-/m1/s1
InChIKeyGUYLIUWVXDXPBR-GDLZYMKVSA-N
XLogP5.43
TPSA146.28 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.78
LogP ≤ 55.43
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]propane-2-sulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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]propane-2-sulfonamide?
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]propane-2-sulfonamide (CID 122687195) 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]propane-2-sulfonamide.
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]propane-2-sulfonamide?
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]propane-2-sulfonamide is Cc1noc(C)c1-c1cnc2c3c(NS(=O)(=O)C(C)C)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]propane-2-sulfonamide?
The InChIKey is GUYLIUWVXDXPBR-GDLZYMKVSA-N. The full InChI is InChI=1S/C31H35N5O6S2/c1-18(2)44(39,40)35-31-27-28-24(15-23(16-32-28)26-19(3)34-42-20(26)4)36(30(27)25(17-33-31)43(5,37)38)29(21-9-7-6-8-10-21)22-11-13-41-14-12-22/h6-10,15-18,22,29H,11-14H2,1-5H3,(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]propane-2-sulfonamide?
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]propane-2-sulfonamide has a molecular weight of 637.78 g/mol, XLogP of 5.43, 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]propane-2-sulfonamide is sourced from PubChem (CID 122687195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).