N-[4-[[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]sulfonyl]phenyl]-4-fluorobenzamide;hydrochloride

C19H21ClFN3O3S — CID 120665514

IUPACN-[4-[[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]sulfonyl]phenyl]-4-fluorobenzamide;hydrochloride
SMILESCl.O=C(Nc1ccc(S(=O)(=O)N2C[C@H]3CNC[C@H]3C2)cc1)c1ccc(F)cc1
InChIInChI=1S/C19H20FN3O3S.ClH/c20-16-3-1-13(2-4-16)19(24)22-17-5-7-18(8-6-17)27(25,26)23-11-14-9-21-10-15(14)12-23;/h1-8,14-15,21H,9-12H2,(H,22,24);1H/t14-,15+;
InChIKeyAMSHEHGTZJEJHC-KBGJBQQCSA-N
MW425.91 g/mol
LogP2.34
Rot. Bonds4

About N-[4-[[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]sulfonyl]phenyl]-4-fluorobenzamide;hydrochloride

N-[4-[[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]sulfonyl]phenyl]-4-fluorobenzamide;hydrochloride (PubChem CID 120665514) has the molecular formula C19H21ClFN3O3S and a molecular weight of 425.91 g/mol. Its IUPAC name is N-[4-[[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]sulfonyl]phenyl]-4-fluorobenzamide;hydrochloride.

Molecular Properties

Compound NameN-[4-[[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]sulfonyl]phenyl]-4-fluorobenzamide;hydrochloride
PubChem CID120665514
Molecular FormulaC19H21ClFN3O3S
Molecular Weight425.91 g/mol
Exact Mass425.10
IUPAC NameN-[4-[[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]sulfonyl]phenyl]-4-fluorobenzamide;hydrochloride
SMILESCl.O=C(Nc1ccc(S(=O)(=O)N2C[C@H]3CNC[C@H]3C2)cc1)c1ccc(F)cc1
InChIInChI=1S/C19H20FN3O3S.ClH/c20-16-3-1-13(2-4-16)19(24)22-17-5-7-18(8-6-17)27(25,26)23-11-14-9-21-10-15(14)12-23;/h1-8,14-15,21H,9-12H2,(H,22,24);1H/t14-,15+;
InChIKeyAMSHEHGTZJEJHC-KBGJBQQCSA-N
XLogP2.34
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.91
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[4-[[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]sulfonyl]phenyl]-4-fluorobenzamide;hydrochloride with MolForge

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Related Compounds

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CID 98335055
4-pyrrolidin-1-ylsulfonyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)benzamide
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1-N,4-N-bis[4-(azepan-1-ylsulfonyl)phenyl]benzene-1,4-dicarboxamide
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4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(4-morpholin-4-ylphenyl)benzamide
CID 3909763

Frequently Asked Questions

What is the IUPAC name of N-[4-[[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]sulfonyl]phenyl]-4-fluorobenzamide;hydrochloride?
The IUPAC name of N-[4-[[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]sulfonyl]phenyl]-4-fluorobenzamide;hydrochloride (CID 120665514) is N-[4-[[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]sulfonyl]phenyl]-4-fluorobenzamide;hydrochloride.
What is the SMILES notation for N-[4-[[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]sulfonyl]phenyl]-4-fluorobenzamide;hydrochloride?
The canonical SMILES for N-[4-[[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]sulfonyl]phenyl]-4-fluorobenzamide;hydrochloride is Cl.O=C(Nc1ccc(S(=O)(=O)N2C[C@H]3CNC[C@H]3C2)cc1)c1ccc(F)cc1.
What is the InChIKey of N-[4-[[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]sulfonyl]phenyl]-4-fluorobenzamide;hydrochloride?
The InChIKey is AMSHEHGTZJEJHC-KBGJBQQCSA-N. The full InChI is InChI=1S/C19H20FN3O3S.ClH/c20-16-3-1-13(2-4-16)19(24)22-17-5-7-18(8-6-17)27(25,26)23-11-14-9-21-10-15(14)12-23;/h1-8,14-15,21H,9-12H2,(H,22,24);1H/t14-,15+;.
What are the key properties of N-[4-[[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]sulfonyl]phenyl]-4-fluorobenzamide;hydrochloride?
N-[4-[[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]sulfonyl]phenyl]-4-fluorobenzamide;hydrochloride has a molecular weight of 425.91 g/mol, XLogP of 2.34, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]sulfonyl]phenyl]-4-fluorobenzamide;hydrochloride is sourced from PubChem (CID 120665514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).