(3,5-dichlorophenyl)methyl (3aS,6aS)-2-(5-sulfamoylthiophene-2-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate

C19H19Cl2N3O5S2 — CID 146190578

IUPAC(3,5-dichlorophenyl)methyl (3aS,6aS)-2-(5-sulfamoylthiophene-2-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
SMILESNS(=O)(=O)c1ccc(C(=O)N2C[C@H]3CN(C(=O)OCc4cc(Cl)cc(Cl)c4)C[C@@H]3C2)s1
InChIInChI=1S/C19H19Cl2N3O5S2/c20-14-3-11(4-15(21)5-14)10-29-19(26)24-8-12-6-23(7-13(12)9-24)18(25)16-1-2-17(30-16)31(22,27)28/h1-5,12-13H,6-10H2,(H2,22,27,28)/t12-,13-/m0/s1
InChIKeyTXGFGCRDMPPEGX-STQMWFEESA-N
MW504.42 g/mol
LogP3.04
Rot. Bonds4

About (3,5-dichlorophenyl)methyl (3aS,6aS)-2-(5-sulfamoylthiophene-2-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate

(3,5-dichlorophenyl)methyl (3aS,6aS)-2-(5-sulfamoylthiophene-2-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate (PubChem CID 146190578) has the molecular formula C19H19Cl2N3O5S2 and a molecular weight of 504.42 g/mol. Its IUPAC name is (3,5-dichlorophenyl)methyl (3aS,6aS)-2-(5-sulfamoylthiophene-2-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate.

Molecular Properties

Compound Name(3,5-dichlorophenyl)methyl (3aS,6aS)-2-(5-sulfamoylthiophene-2-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
PubChem CID146190578
Molecular FormulaC19H19Cl2N3O5S2
Molecular Weight504.42 g/mol
Exact Mass503.01
IUPAC Name(3,5-dichlorophenyl)methyl (3aS,6aS)-2-(5-sulfamoylthiophene-2-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
SMILESNS(=O)(=O)c1ccc(C(=O)N2C[C@H]3CN(C(=O)OCc4cc(Cl)cc(Cl)c4)C[C@@H]3C2)s1
InChIInChI=1S/C19H19Cl2N3O5S2/c20-14-3-11(4-15(21)5-14)10-29-19(26)24-8-12-6-23(7-13(12)9-24)18(25)16-1-2-17(30-16)31(22,27)28/h1-5,12-13H,6-10H2,(H2,22,27,28)/t12-,13-/m0/s1
InChIKeyTXGFGCRDMPPEGX-STQMWFEESA-N
XLogP3.04
TPSA110.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.42
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3,5-dichlorophenyl)methyl (3aS,6aS)-2-(5-sulfamoylthiophene-2-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate with MolForge

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Related Compounds

(3,5-dichlorophenyl)methyl (3aR,6aS)-2-(4-hydroxybenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 86298903
(3,5-dichlorophenyl)methyl (3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate
CID 139450396
(3,5-dichlorophenyl)methyl (3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate;hydrochloride
CID 155231497
(3,5-dichlorophenyl)methyl 3-(methylamino)azetidine-1-carboxylate
CID 155931886
4-[[(3aS,6aR)-2-[(3,5-dichlorophenyl)methoxycarbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]oxy]-2-hydroxybenzoic acid
CID 118270600
(3,5-dichlorophenyl)methyl (3aS,7aR)-2-(2-oxo-3H-1,3-benzoxazole-6-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxylate
CID 178185054
(3,5-dichlorophenyl)methyl (3aR,7aR)-2-(2-oxo-3H-1,3-benzoxazole-6-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxylate
CID 178185064
(3,5-dichlorophenyl)methyl (3aS,6aR)-2-(1H-indazol-5-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 118271085
(3,5-dichlorophenyl)methyl 4-aminopiperidine-1-carboxylate;hydrochloride
CID 86722638
(3,5-dichlorophenyl)methyl 2-[(2-oxo-3H-1,3-benzoxazol-6-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 118270481
(3,5-dichlorophenyl)methyl (3R)-3-(methylamino)pyrrolidine-1-carboxylate
CID 155931753
(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

Frequently Asked Questions

What is the IUPAC name of (3,5-dichlorophenyl)methyl (3aS,6aS)-2-(5-sulfamoylthiophene-2-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate?
The IUPAC name of (3,5-dichlorophenyl)methyl (3aS,6aS)-2-(5-sulfamoylthiophene-2-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate (CID 146190578) is (3,5-dichlorophenyl)methyl (3aS,6aS)-2-(5-sulfamoylthiophene-2-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate.
What is the SMILES notation for (3,5-dichlorophenyl)methyl (3aS,6aS)-2-(5-sulfamoylthiophene-2-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate?
The canonical SMILES for (3,5-dichlorophenyl)methyl (3aS,6aS)-2-(5-sulfamoylthiophene-2-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate is NS(=O)(=O)c1ccc(C(=O)N2C[C@H]3CN(C(=O)OCc4cc(Cl)cc(Cl)c4)C[C@@H]3C2)s1.
What is the InChIKey of (3,5-dichlorophenyl)methyl (3aS,6aS)-2-(5-sulfamoylthiophene-2-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate?
The InChIKey is TXGFGCRDMPPEGX-STQMWFEESA-N. The full InChI is InChI=1S/C19H19Cl2N3O5S2/c20-14-3-11(4-15(21)5-14)10-29-19(26)24-8-12-6-23(7-13(12)9-24)18(25)16-1-2-17(30-16)31(22,27)28/h1-5,12-13H,6-10H2,(H2,22,27,28)/t12-,13-/m0/s1.
What are the key properties of (3,5-dichlorophenyl)methyl (3aS,6aS)-2-(5-sulfamoylthiophene-2-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate?
(3,5-dichlorophenyl)methyl (3aS,6aS)-2-(5-sulfamoylthiophene-2-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate has a molecular weight of 504.42 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dichlorophenyl)methyl (3aS,6aS)-2-(5-sulfamoylthiophene-2-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate is sourced from PubChem (CID 146190578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).