(2R,3aR,6aR)-1-acetyl-5-(benzenesulfonyl)-N-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide

C16H21N3O4S — CID 97458101

IUPAC(2R,3aR,6aR)-1-acetyl-5-(benzenesulfonyl)-N-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide
SMILESCNC(=O)[C@H]1C[C@@H]2CN(S(=O)(=O)c3ccccc3)C[C@@H]2N1C(C)=O
InChIInChI=1S/C16H21N3O4S/c1-11(20)19-14(16(21)17-2)8-12-9-18(10-15(12)19)24(22,23)13-6-4-3-5-7-13/h3-7,12,14-15H,8-10H2,1-2H3,(H,17,21)/t12-,14-,15+/m1/s1
InChIKeyDSAGJJPNKNANEL-YUELXQCFSA-N
MW351.43 g/mol
LogP0.04
Rot. Bonds3

About (2R,3aR,6aR)-1-acetyl-5-(benzenesulfonyl)-N-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide

(2R,3aR,6aR)-1-acetyl-5-(benzenesulfonyl)-N-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide (PubChem CID 97458101) has the molecular formula C16H21N3O4S and a molecular weight of 351.43 g/mol. Its IUPAC name is (2R,3aR,6aR)-1-acetyl-5-(benzenesulfonyl)-N-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide.

Molecular Properties

Compound Name(2R,3aR,6aR)-1-acetyl-5-(benzenesulfonyl)-N-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide
PubChem CID97458101
Molecular FormulaC16H21N3O4S
Molecular Weight351.43 g/mol
Exact Mass351.13
IUPAC Name(2R,3aR,6aR)-1-acetyl-5-(benzenesulfonyl)-N-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide
SMILESCNC(=O)[C@H]1C[C@@H]2CN(S(=O)(=O)c3ccccc3)C[C@@H]2N1C(C)=O
InChIInChI=1S/C16H21N3O4S/c1-11(20)19-14(16(21)17-2)8-12-9-18(10-15(12)19)24(22,23)13-6-4-3-5-7-13/h3-7,12,14-15H,8-10H2,1-2H3,(H,17,21)/t12-,14-,15+/m1/s1
InChIKeyDSAGJJPNKNANEL-YUELXQCFSA-N
XLogP0.04
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 50.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R,3aR,6aR)-1-acetyl-5-(benzenesulfonyl)-N-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide?
The IUPAC name of (2R,3aR,6aR)-1-acetyl-5-(benzenesulfonyl)-N-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide (CID 97458101) is (2R,3aR,6aR)-1-acetyl-5-(benzenesulfonyl)-N-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide.
What is the SMILES notation for (2R,3aR,6aR)-1-acetyl-5-(benzenesulfonyl)-N-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide?
The canonical SMILES for (2R,3aR,6aR)-1-acetyl-5-(benzenesulfonyl)-N-methyl-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)c3ccccc3)C[C@@H]2N1C(C)=O.
What is the InChIKey of (2R,3aR,6aR)-1-acetyl-5-(benzenesulfonyl)-N-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide?
The InChIKey is DSAGJJPNKNANEL-YUELXQCFSA-N. The full InChI is InChI=1S/C16H21N3O4S/c1-11(20)19-14(16(21)17-2)8-12-9-18(10-15(12)19)24(22,23)13-6-4-3-5-7-13/h3-7,12,14-15H,8-10H2,1-2H3,(H,17,21)/t12-,14-,15+/m1/s1.
What are the key properties of (2R,3aR,6aR)-1-acetyl-5-(benzenesulfonyl)-N-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide?
(2R,3aR,6aR)-1-acetyl-5-(benzenesulfonyl)-N-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide has a molecular weight of 351.43 g/mol, XLogP of 0.04, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3aR,6aR)-1-acetyl-5-(benzenesulfonyl)-N-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide is sourced from PubChem (CID 97458101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).