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

C14H18Cl2FN3O3S — CID 120665641

IUPACN-[4-[[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]sulfonyl]-2-chloro-5-fluorophenyl]acetamide;hydrochloride
SMILESCC(=O)Nc1cc(F)c(S(=O)(=O)N2C[C@H]3CNC[C@H]3C2)cc1Cl.Cl
InChIInChI=1S/C14H17ClFN3O3S.ClH/c1-8(20)18-13-3-12(16)14(2-11(13)15)23(21,22)19-6-9-4-17-5-10(9)7-19;/h2-3,9-10,17H,4-7H2,1H3,(H,18,20);1H/t9-,10+;
InChIKeyBTEJWZDGJPFQIA-JMVWIVNTSA-N
MW398.29 g/mol
LogP1.70
Rot. Bonds3

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

N-[4-[[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]sulfonyl]-2-chloro-5-fluorophenyl]acetamide;hydrochloride (PubChem CID 120665641) has the molecular formula C14H18Cl2FN3O3S and a molecular weight of 398.29 g/mol. Its IUPAC name is N-[4-[[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]sulfonyl]-2-chloro-5-fluorophenyl]acetamide;hydrochloride.

Molecular Properties

Compound NameN-[4-[[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]sulfonyl]-2-chloro-5-fluorophenyl]acetamide;hydrochloride
PubChem CID120665641
Molecular FormulaC14H18Cl2FN3O3S
Molecular Weight398.29 g/mol
Exact Mass397.04
IUPAC NameN-[4-[[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]sulfonyl]-2-chloro-5-fluorophenyl]acetamide;hydrochloride
SMILESCC(=O)Nc1cc(F)c(S(=O)(=O)N2C[C@H]3CNC[C@H]3C2)cc1Cl.Cl
InChIInChI=1S/C14H17ClFN3O3S.ClH/c1-8(20)18-13-3-12(16)14(2-11(13)15)23(21,22)19-6-9-4-17-5-10(9)7-19;/h2-3,9-10,17H,4-7H2,1H3,(H,18,20);1H/t9-,10+;
InChIKeyBTEJWZDGJPFQIA-JMVWIVNTSA-N
XLogP1.70
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.29
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

N-[4-[4-(aminomethyl)piperidin-1-yl]sulfonyl-2-chloro-5-fluorophenyl]acetamide;hydrochloride
CID 119963730
(3aS,6aR)-5-(2-chloro-4-fluoro-5-methylphenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride
CID 120665189
N-[2-chloro-5-fluoro-4-[2-(methylaminomethyl)pyrrolidin-1-yl]sulfonylphenyl]acetamide;hydrochloride
CID 119990918
(3aR,6aS)-5-(5-bromo-2,4-difluorophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 120665338
N-[4-(2-aminoethylsulfamoyl)-2-chloro-5-fluorophenyl]acetamide;hydrochloride
CID 119960027
N-[4-[[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]sulfonyl]-2-bromophenyl]acetamide
CID 120714086
N-[2-chloro-5-fluoro-4-[(2-methylpiperidin-3-yl)sulfamoyl]phenyl]acetamide
CID 120726547
5-(2-chloro-4-methylphenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 66212787
5-(2,4-dichloro-3-fluorophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 103089094
5-(4-bromo-2-fluorophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 116527932
(3aR,6aS)-5-(5-bromo-4-fluoro-2-methylphenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 120714023
(3aS,6aR)-5-(3-fluoro-2-methylphenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride
CID 120665542

Frequently Asked Questions

What is the IUPAC name of N-[4-[[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]sulfonyl]-2-chloro-5-fluorophenyl]acetamide;hydrochloride?
The IUPAC name of N-[4-[[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]sulfonyl]-2-chloro-5-fluorophenyl]acetamide;hydrochloride (CID 120665641) is N-[4-[[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]sulfonyl]-2-chloro-5-fluorophenyl]acetamide;hydrochloride.
What is the SMILES notation for N-[4-[[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]sulfonyl]-2-chloro-5-fluorophenyl]acetamide;hydrochloride?
The canonical SMILES for N-[4-[[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]sulfonyl]-2-chloro-5-fluorophenyl]acetamide;hydrochloride is CC(=O)Nc1cc(F)c(S(=O)(=O)N2C[C@H]3CNC[C@H]3C2)cc1Cl.Cl.
What is the InChIKey of N-[4-[[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]sulfonyl]-2-chloro-5-fluorophenyl]acetamide;hydrochloride?
The InChIKey is BTEJWZDGJPFQIA-JMVWIVNTSA-N. The full InChI is InChI=1S/C14H17ClFN3O3S.ClH/c1-8(20)18-13-3-12(16)14(2-11(13)15)23(21,22)19-6-9-4-17-5-10(9)7-19;/h2-3,9-10,17H,4-7H2,1H3,(H,18,20);1H/t9-,10+;.
What are the key properties of N-[4-[[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]sulfonyl]-2-chloro-5-fluorophenyl]acetamide;hydrochloride?
N-[4-[[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]sulfonyl]-2-chloro-5-fluorophenyl]acetamide;hydrochloride has a molecular weight of 398.29 g/mol, XLogP of 1.70, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]sulfonyl]-2-chloro-5-fluorophenyl]acetamide;hydrochloride is sourced from PubChem (CID 120665641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).