(3aR,4S,6aS)-N,N-dimethyl-4-(2-methylphenyl)-2-pyrazin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-sulfonamide

C19H25N5O2S — CID 171386707

IUPAC(3aR,4S,6aS)-N,N-dimethyl-4-(2-methylphenyl)-2-pyrazin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-sulfonamide
SMILESCc1ccccc1[C@@H]1[C@H]2CN(c3cnccn3)C[C@H]2CN1S(=O)(=O)N(C)C
InChIInChI=1S/C19H25N5O2S/c1-14-6-4-5-7-16(14)19-17-13-23(18-10-20-8-9-21-18)11-15(17)12-24(19)27(25,26)22(2)3/h4-10,15,17,19H,11-13H2,1-3H3/t15-,17-,19+/m0/s1
InChIKeyODVULXZKGJOCPV-VDZJLULYSA-N
MW387.51 g/mol
LogP1.70
Rot. Bonds4

About (3aR,4S,6aS)-N,N-dimethyl-4-(2-methylphenyl)-2-pyrazin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-sulfonamide

(3aR,4S,6aS)-N,N-dimethyl-4-(2-methylphenyl)-2-pyrazin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-sulfonamide (PubChem CID 171386707) has the molecular formula C19H25N5O2S and a molecular weight of 387.51 g/mol. Its IUPAC name is (3aR,4S,6aS)-N,N-dimethyl-4-(2-methylphenyl)-2-pyrazin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-sulfonamide.

Molecular Properties

Compound Name(3aR,4S,6aS)-N,N-dimethyl-4-(2-methylphenyl)-2-pyrazin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-sulfonamide
PubChem CID171386707
Molecular FormulaC19H25N5O2S
Molecular Weight387.51 g/mol
Exact Mass387.17
IUPAC Name(3aR,4S,6aS)-N,N-dimethyl-4-(2-methylphenyl)-2-pyrazin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-sulfonamide
SMILESCc1ccccc1[C@@H]1[C@H]2CN(c3cnccn3)C[C@H]2CN1S(=O)(=O)N(C)C
InChIInChI=1S/C19H25N5O2S/c1-14-6-4-5-7-16(14)19-17-13-23(18-10-20-8-9-21-18)11-15(17)12-24(19)27(25,26)22(2)3/h4-10,15,17,19H,11-13H2,1-3H3/t15-,17-,19+/m0/s1
InChIKeyODVULXZKGJOCPV-VDZJLULYSA-N
XLogP1.70
TPSA69.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.51
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3aR,4S,6aS)-N,N-dimethyl-4-(2-methylphenyl)-2-pyrazin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,4S,6aS)-N,N-dimethyl-4-(2-methylphenyl)-2-pyrazin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-sulfonamide?
The IUPAC name of (3aR,4S,6aS)-N,N-dimethyl-4-(2-methylphenyl)-2-pyrazin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-sulfonamide (CID 171386707) is (3aR,4S,6aS)-N,N-dimethyl-4-(2-methylphenyl)-2-pyrazin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-sulfonamide.
What is the SMILES notation for (3aR,4S,6aS)-N,N-dimethyl-4-(2-methylphenyl)-2-pyrazin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-sulfonamide?
The canonical SMILES for (3aR,4S,6aS)-N,N-dimethyl-4-(2-methylphenyl)-2-pyrazin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-sulfonamide is Cc1ccccc1[C@@H]1[C@H]2CN(c3cnccn3)C[C@H]2CN1S(=O)(=O)N(C)C.
What is the InChIKey of (3aR,4S,6aS)-N,N-dimethyl-4-(2-methylphenyl)-2-pyrazin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-sulfonamide?
The InChIKey is ODVULXZKGJOCPV-VDZJLULYSA-N. The full InChI is InChI=1S/C19H25N5O2S/c1-14-6-4-5-7-16(14)19-17-13-23(18-10-20-8-9-21-18)11-15(17)12-24(19)27(25,26)22(2)3/h4-10,15,17,19H,11-13H2,1-3H3/t15-,17-,19+/m0/s1.
What are the key properties of (3aR,4S,6aS)-N,N-dimethyl-4-(2-methylphenyl)-2-pyrazin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-sulfonamide?
(3aR,4S,6aS)-N,N-dimethyl-4-(2-methylphenyl)-2-pyrazin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-sulfonamide has a molecular weight of 387.51 g/mol, XLogP of 1.70, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,6aS)-N,N-dimethyl-4-(2-methylphenyl)-2-pyrazin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-sulfonamide is sourced from PubChem (CID 171386707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).