(3-chloro-5-methylsulfonylphenyl)methyl (6aS)-5-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridine-5-carbonyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylate

C21H23ClN6O5S — CID 118270191

IUPAC(3-chloro-5-methylsulfonylphenyl)methyl (6aS)-5-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridine-5-carbonyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylate
SMILESCS(=O)(=O)c1cc(Cl)cc(COC(=O)N2CC3=CN(C(=O)N4CCc5n[nH]nc5C4)C[C@H]3C2)c1
InChIInChI=1S/C21H23ClN6O5S/c1-34(31,32)17-5-13(4-16(22)6-17)12-33-21(30)28-9-14-7-27(8-15(14)10-28)20(29)26-3-2-18-19(11-26)24-25-23-18/h4-7,15H,2-3,8-12H2,1H3,(H,23,24,25)/t15-/m0/s1
InChIKeyVYXRTEVRFOBAFP-HNNXBMFYSA-N
MW506.97 g/mol
LogP1.81
Rot. Bonds3

About (3-chloro-5-methylsulfonylphenyl)methyl (6aS)-5-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridine-5-carbonyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylate

(3-chloro-5-methylsulfonylphenyl)methyl (6aS)-5-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridine-5-carbonyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylate (PubChem CID 118270191) has the molecular formula C21H23ClN6O5S and a molecular weight of 506.97 g/mol. Its IUPAC name is (3-chloro-5-methylsulfonylphenyl)methyl (6aS)-5-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridine-5-carbonyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylate.

Molecular Properties

Compound Name(3-chloro-5-methylsulfonylphenyl)methyl (6aS)-5-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridine-5-carbonyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylate
PubChem CID118270191
Molecular FormulaC21H23ClN6O5S
Molecular Weight506.97 g/mol
Exact Mass506.11
IUPAC Name(3-chloro-5-methylsulfonylphenyl)methyl (6aS)-5-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridine-5-carbonyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylate
SMILESCS(=O)(=O)c1cc(Cl)cc(COC(=O)N2CC3=CN(C(=O)N4CCc5n[nH]nc5C4)C[C@H]3C2)c1
InChIInChI=1S/C21H23ClN6O5S/c1-34(31,32)17-5-13(4-16(22)6-17)12-33-21(30)28-9-14-7-27(8-15(14)10-28)20(29)26-3-2-18-19(11-26)24-25-23-18/h4-7,15H,2-3,8-12H2,1H3,(H,23,24,25)/t15-/m0/s1
InChIKeyVYXRTEVRFOBAFP-HNNXBMFYSA-N
XLogP1.81
TPSA128.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.97
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3-chloro-5-methylsulfonylphenyl)methyl (6aS)-5-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridine-5-carbonyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylate?
The IUPAC name of (3-chloro-5-methylsulfonylphenyl)methyl (6aS)-5-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridine-5-carbonyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylate (CID 118270191) is (3-chloro-5-methylsulfonylphenyl)methyl (6aS)-5-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridine-5-carbonyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylate.
What is the SMILES notation for (3-chloro-5-methylsulfonylphenyl)methyl (6aS)-5-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridine-5-carbonyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylate?
The canonical SMILES for (3-chloro-5-methylsulfonylphenyl)methyl (6aS)-5-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridine-5-carbonyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylate is CS(=O)(=O)c1cc(Cl)cc(COC(=O)N2CC3=CN(C(=O)N4CCc5n[nH]nc5C4)C[C@H]3C2)c1.
What is the InChIKey of (3-chloro-5-methylsulfonylphenyl)methyl (6aS)-5-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridine-5-carbonyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylate?
The InChIKey is VYXRTEVRFOBAFP-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H23ClN6O5S/c1-34(31,32)17-5-13(4-16(22)6-17)12-33-21(30)28-9-14-7-27(8-15(14)10-28)20(29)26-3-2-18-19(11-26)24-25-23-18/h4-7,15H,2-3,8-12H2,1H3,(H,23,24,25)/t15-/m0/s1.
What are the key properties of (3-chloro-5-methylsulfonylphenyl)methyl (6aS)-5-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridine-5-carbonyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylate?
(3-chloro-5-methylsulfonylphenyl)methyl (6aS)-5-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridine-5-carbonyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylate has a molecular weight of 506.97 g/mol, XLogP of 1.81, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-5-methylsulfonylphenyl)methyl (6aS)-5-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridine-5-carbonyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylate is sourced from PubChem (CID 118270191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).