(3-chloro-5-methylsulfonylphenyl)methyl 2-(4,5,6,7-tetrahydro-2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate

C22H26ClN5O5S — CID 123699446

IUPAC(3-chloro-5-methylsulfonylphenyl)methyl 2-(4,5,6,7-tetrahydro-2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
SMILESCS(=O)(=O)c1cc(Cl)cc(COC(=O)N2CC3CN(C(=O)C4CCc5n[nH]nc5C4)CC3C2)c1
InChIInChI=1S/C22H26ClN5O5S/c1-34(31,32)18-5-13(4-17(23)7-18)12-33-22(30)28-10-15-8-27(9-16(15)11-28)21(29)14-2-3-19-20(6-14)25-26-24-19/h4-5,7,14-16H,2-3,6,8-12H2,1H3,(H,24,25,26)
InChIKeyJSKWBCBMSDDSMV-UHFFFAOYSA-N
MW508.00 g/mol
LogP1.69
Rot. Bonds4

About (3-chloro-5-methylsulfonylphenyl)methyl 2-(4,5,6,7-tetrahydro-2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate

(3-chloro-5-methylsulfonylphenyl)methyl 2-(4,5,6,7-tetrahydro-2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate (PubChem CID 123699446) has the molecular formula C22H26ClN5O5S and a molecular weight of 508.00 g/mol. Its IUPAC name is (3-chloro-5-methylsulfonylphenyl)methyl 2-(4,5,6,7-tetrahydro-2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate.

Molecular Properties

Compound Name(3-chloro-5-methylsulfonylphenyl)methyl 2-(4,5,6,7-tetrahydro-2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
PubChem CID123699446
Molecular FormulaC22H26ClN5O5S
Molecular Weight508.00 g/mol
Exact Mass507.13
IUPAC Name(3-chloro-5-methylsulfonylphenyl)methyl 2-(4,5,6,7-tetrahydro-2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
SMILESCS(=O)(=O)c1cc(Cl)cc(COC(=O)N2CC3CN(C(=O)C4CCc5n[nH]nc5C4)CC3C2)c1
InChIInChI=1S/C22H26ClN5O5S/c1-34(31,32)18-5-13(4-17(23)7-18)12-33-22(30)28-10-15-8-27(9-16(15)11-28)21(29)14-2-3-19-20(6-14)25-26-24-19/h4-5,7,14-16H,2-3,6,8-12H2,1H3,(H,24,25,26)
InChIKeyJSKWBCBMSDDSMV-UHFFFAOYSA-N
XLogP1.69
TPSA125.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.00
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3-chloro-5-methylsulfonylphenyl)methyl 2-(4,5,6,7-tetrahydro-2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3-chloro-5-methylsulfonylphenyl)methyl 2-(4,5,6,7-tetrahydro-2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate?
The IUPAC name of (3-chloro-5-methylsulfonylphenyl)methyl 2-(4,5,6,7-tetrahydro-2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate (CID 123699446) is (3-chloro-5-methylsulfonylphenyl)methyl 2-(4,5,6,7-tetrahydro-2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate.
What is the SMILES notation for (3-chloro-5-methylsulfonylphenyl)methyl 2-(4,5,6,7-tetrahydro-2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate?
The canonical SMILES for (3-chloro-5-methylsulfonylphenyl)methyl 2-(4,5,6,7-tetrahydro-2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate is CS(=O)(=O)c1cc(Cl)cc(COC(=O)N2CC3CN(C(=O)C4CCc5n[nH]nc5C4)CC3C2)c1.
What is the InChIKey of (3-chloro-5-methylsulfonylphenyl)methyl 2-(4,5,6,7-tetrahydro-2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate?
The InChIKey is JSKWBCBMSDDSMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN5O5S/c1-34(31,32)18-5-13(4-17(23)7-18)12-33-22(30)28-10-15-8-27(9-16(15)11-28)21(29)14-2-3-19-20(6-14)25-26-24-19/h4-5,7,14-16H,2-3,6,8-12H2,1H3,(H,24,25,26).
What are the key properties of (3-chloro-5-methylsulfonylphenyl)methyl 2-(4,5,6,7-tetrahydro-2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate?
(3-chloro-5-methylsulfonylphenyl)methyl 2-(4,5,6,7-tetrahydro-2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate has a molecular weight of 508.00 g/mol, XLogP of 1.69, 4 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 2-(4,5,6,7-tetrahydro-2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate is sourced from PubChem (CID 123699446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).