(2R,3aR,6aR)-N,1-dimethyl-5-(3-methylphenyl)sulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide

C16H23N3O3S — CID 97457989

IUPAC(2R,3aR,6aR)-N,1-dimethyl-5-(3-methylphenyl)sulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide
SMILESCNC(=O)[C@H]1C[C@@H]2CN(S(=O)(=O)c3cccc(C)c3)C[C@@H]2N1C
InChIInChI=1S/C16H23N3O3S/c1-11-5-4-6-13(7-11)23(21,22)19-9-12-8-14(16(20)17-2)18(3)15(12)10-19/h4-7,12,14-15H,8-10H2,1-3H3,(H,17,20)/t12-,14-,15+/m1/s1
InChIKeyKCMKBTINNAQJOW-YUELXQCFSA-N
MW337.45 g/mol
LogP0.43
Rot. Bonds3

About (2R,3aR,6aR)-N,1-dimethyl-5-(3-methylphenyl)sulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide

(2R,3aR,6aR)-N,1-dimethyl-5-(3-methylphenyl)sulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide (PubChem CID 97457989) has the molecular formula C16H23N3O3S and a molecular weight of 337.45 g/mol. Its IUPAC name is (2R,3aR,6aR)-N,1-dimethyl-5-(3-methylphenyl)sulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide.

Molecular Properties

Compound Name(2R,3aR,6aR)-N,1-dimethyl-5-(3-methylphenyl)sulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide
PubChem CID97457989
Molecular FormulaC16H23N3O3S
Molecular Weight337.45 g/mol
Exact Mass337.15
IUPAC Name(2R,3aR,6aR)-N,1-dimethyl-5-(3-methylphenyl)sulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide
SMILESCNC(=O)[C@H]1C[C@@H]2CN(S(=O)(=O)c3cccc(C)c3)C[C@@H]2N1C
InChIInChI=1S/C16H23N3O3S/c1-11-5-4-6-13(7-11)23(21,22)19-9-12-8-14(16(20)17-2)18(3)15(12)10-19/h4-7,12,14-15H,8-10H2,1-3H3,(H,17,20)/t12-,14-,15+/m1/s1
InChIKeyKCMKBTINNAQJOW-YUELXQCFSA-N
XLogP0.43
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.45
LogP ≤ 50.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2R,3aR,6aR)-N,1-dimethyl-5-(3-methylphenyl)sulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3aR,6aR)-N,1-dimethyl-5-(3-methylphenyl)sulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide?
The IUPAC name of (2R,3aR,6aR)-N,1-dimethyl-5-(3-methylphenyl)sulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide (CID 97457989) is (2R,3aR,6aR)-N,1-dimethyl-5-(3-methylphenyl)sulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide.
What is the SMILES notation for (2R,3aR,6aR)-N,1-dimethyl-5-(3-methylphenyl)sulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide?
The canonical SMILES for (2R,3aR,6aR)-N,1-dimethyl-5-(3-methylphenyl)sulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide is CNC(=O)[C@H]1C[C@@H]2CN(S(=O)(=O)c3cccc(C)c3)C[C@@H]2N1C.
What is the InChIKey of (2R,3aR,6aR)-N,1-dimethyl-5-(3-methylphenyl)sulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide?
The InChIKey is KCMKBTINNAQJOW-YUELXQCFSA-N. The full InChI is InChI=1S/C16H23N3O3S/c1-11-5-4-6-13(7-11)23(21,22)19-9-12-8-14(16(20)17-2)18(3)15(12)10-19/h4-7,12,14-15H,8-10H2,1-3H3,(H,17,20)/t12-,14-,15+/m1/s1.
What are the key properties of (2R,3aR,6aR)-N,1-dimethyl-5-(3-methylphenyl)sulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide?
(2R,3aR,6aR)-N,1-dimethyl-5-(3-methylphenyl)sulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide has a molecular weight of 337.45 g/mol, XLogP of 0.43, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3aR,6aR)-N,1-dimethyl-5-(3-methylphenyl)sulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide is sourced from PubChem (CID 97457989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).