4-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-N-(2,2-difluoroethyl)benzenesulfonamide;hydrochloride

C15H20ClF2N3O3S — CID 154896291

IUPAC4-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-N-(2,2-difluoroethyl)benzenesulfonamide;hydrochloride
SMILESCl.O=C(c1ccc(S(=O)(=O)NCC(F)F)cc1)N1C[C@H]2CNC[C@H]2C1
InChIInChI=1S/C15H19F2N3O3S.ClH/c16-14(17)7-19-24(22,23)13-3-1-10(2-4-13)15(21)20-8-11-5-18-6-12(11)9-20;/h1-4,11-12,14,18-19H,5-9H2;1H/t11-,12+;
InChIKeyFSSNCAHAAKWVDW-IWKKHLOMSA-N
MW395.86 g/mol
LogP0.94
Rot. Bonds5

About 4-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-N-(2,2-difluoroethyl)benzenesulfonamide;hydrochloride

4-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-N-(2,2-difluoroethyl)benzenesulfonamide;hydrochloride (PubChem CID 154896291) has the molecular formula C15H20ClF2N3O3S and a molecular weight of 395.86 g/mol. Its IUPAC name is 4-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-N-(2,2-difluoroethyl)benzenesulfonamide;hydrochloride.

Molecular Properties

Compound Name4-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-N-(2,2-difluoroethyl)benzenesulfonamide;hydrochloride
PubChem CID154896291
Molecular FormulaC15H20ClF2N3O3S
Molecular Weight395.86 g/mol
Exact Mass395.09
IUPAC Name4-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-N-(2,2-difluoroethyl)benzenesulfonamide;hydrochloride
SMILESCl.O=C(c1ccc(S(=O)(=O)NCC(F)F)cc1)N1C[C@H]2CNC[C@H]2C1
InChIInChI=1S/C15H19F2N3O3S.ClH/c16-14(17)7-19-24(22,23)13-3-1-10(2-4-13)15(21)20-8-11-5-18-6-12(11)9-20;/h1-4,11-12,14,18-19H,5-9H2;1H/t11-,12+;
InChIKeyFSSNCAHAAKWVDW-IWKKHLOMSA-N
XLogP0.94
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.86
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-N-(2,2-difluoroethyl)benzenesulfonamide;hydrochloride with MolForge

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Related Compounds

4-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-N-(3-hydroxypropyl)benzenesulfonamide;hydrochloride
CID 154897597
4-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-N-cyclopropylbenzenesulfonamide
CID 120659862
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[4-(difluoromethylsulfonylmethyl)phenyl]methanone
CID 120655515
N-[[4-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]phenyl]methyl]ethanesulfonamide;hydrochloride
CID 120659487
4-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-N-(2,3-dimethylphenyl)benzenesulfonamide;hydrochloride
CID 120657556
4-acetyl-N-(2,2-difluoroethyl)benzenesulfonamide
CID 79090168
4-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-N-ethylbenzenesulfonamide
CID 136581329
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[4-(methoxymethyl)phenyl]methanone;hydrochloride
CID 120656789
4-[(3S,4R)-3,4-dihydroxypyrrolidine-1-carbonyl]-N-ethylbenzenesulfonamide
CID 79406673
2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-[4-(trifluoromethoxy)phenyl]methanone
CID 116629090
2-[[4-[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindole-2-carbonyl]phenyl]sulfonylamino]-N-methylacetamide
CID 70716058
[(3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-pyridin-4-ylmethanone
CID 97031337

Frequently Asked Questions

What is the IUPAC name of 4-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-N-(2,2-difluoroethyl)benzenesulfonamide;hydrochloride?
The IUPAC name of 4-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-N-(2,2-difluoroethyl)benzenesulfonamide;hydrochloride (CID 154896291) is 4-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-N-(2,2-difluoroethyl)benzenesulfonamide;hydrochloride.
What is the SMILES notation for 4-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-N-(2,2-difluoroethyl)benzenesulfonamide;hydrochloride?
The canonical SMILES for 4-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-N-(2,2-difluoroethyl)benzenesulfonamide;hydrochloride is Cl.O=C(c1ccc(S(=O)(=O)NCC(F)F)cc1)N1C[C@H]2CNC[C@H]2C1.
What is the InChIKey of 4-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-N-(2,2-difluoroethyl)benzenesulfonamide;hydrochloride?
The InChIKey is FSSNCAHAAKWVDW-IWKKHLOMSA-N. The full InChI is InChI=1S/C15H19F2N3O3S.ClH/c16-14(17)7-19-24(22,23)13-3-1-10(2-4-13)15(21)20-8-11-5-18-6-12(11)9-20;/h1-4,11-12,14,18-19H,5-9H2;1H/t11-,12+;.
What are the key properties of 4-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-N-(2,2-difluoroethyl)benzenesulfonamide;hydrochloride?
4-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-N-(2,2-difluoroethyl)benzenesulfonamide;hydrochloride has a molecular weight of 395.86 g/mol, XLogP of 0.94, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-N-(2,2-difluoroethyl)benzenesulfonamide;hydrochloride is sourced from PubChem (CID 154896291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).