N-[1-[2-[(2-chlorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-4-yl]methanesulfonamide

C18H22ClN5O3S — CID 135375930

IUPACN-[1-[2-[(2-chlorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-4-yl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cnn(C(=O)N2CC3CN(Cc4ccccc4Cl)CC3C2)c1
InChIInChI=1S/C18H22ClN5O3S/c1-28(26,27)21-16-6-20-24(12-16)18(25)23-10-14-8-22(9-15(14)11-23)7-13-4-2-3-5-17(13)19/h2-6,12,14-15,21H,7-11H2,1H3
InChIKeyWJQNJURFKGPYHF-UHFFFAOYSA-N
MW423.93 g/mol
LogP1.94
Rot. Bonds4

About N-[1-[2-[(2-chlorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-4-yl]methanesulfonamide

N-[1-[2-[(2-chlorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-4-yl]methanesulfonamide (PubChem CID 135375930) has the molecular formula C18H22ClN5O3S and a molecular weight of 423.93 g/mol. Its IUPAC name is N-[1-[2-[(2-chlorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-4-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[1-[2-[(2-chlorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-4-yl]methanesulfonamide
PubChem CID135375930
Molecular FormulaC18H22ClN5O3S
Molecular Weight423.93 g/mol
Exact Mass423.11
IUPAC NameN-[1-[2-[(2-chlorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-4-yl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cnn(C(=O)N2CC3CN(Cc4ccccc4Cl)CC3C2)c1
InChIInChI=1S/C18H22ClN5O3S/c1-28(26,27)21-16-6-20-24(12-16)18(25)23-10-14-8-22(9-15(14)11-23)7-13-4-2-3-5-17(13)19/h2-6,12,14-15,21H,7-11H2,1H3
InChIKeyWJQNJURFKGPYHF-UHFFFAOYSA-N
XLogP1.94
TPSA87.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.93
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-acetyl-1-[2-[(2-chlorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-N-methylpyrazole-4-carboxamide
CID 135375736
[(3aR)-5-[(2-chlorophenyl)methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(4-chloropyrazol-1-yl)methanone
CID 145315865
N-[1-[2-[(2,3-dichlorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-4-yl]-N-methylacetamide
CID 135375660
(4-methylpyrazol-1-yl)-[2-[(2-pyrrolidin-1-ylphenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone
CID 157335876
[2-[(4-chlorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(4-methylpyrazol-1-yl)methanone
CID 145315932
(4-chloropyrazol-1-yl)-[2-[(4-methyl-2-pyrrolidin-1-ylphenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone
CID 162170136
N-methyl-N-[1-[2-[(2-pyrrolidin-1-ylphenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-4-yl]acetamide
CID 135375972
N-[1-[7-[(3,4-dichlorophenyl)methyl]-2,7-diazaspiro[4.4]nonane-2-carbonyl]pyrazol-4-yl]methanesulfonamide
CID 135375535
[2-[[2-chloro-4-(1,3-thiazol-2-yl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[4-(dimethylamino)pyrazol-1-yl]methanone
CID 145315974
[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-[(3S)-1-methylsulfonylpiperidin-3-yl]methanone
CID 28559695
[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-[(3R)-1-methylsulfonylpiperidin-3-yl]methanone
CID 28559694
N-[1-[2-[[2-chloro-4-[(1Z,3Z)-1,4-diaminobuta-1,3-dienyl]phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-4-yl]-N-methylacetamide
CID 145315957

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-[(2-chlorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-4-yl]methanesulfonamide?
The IUPAC name of N-[1-[2-[(2-chlorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-4-yl]methanesulfonamide (CID 135375930) is N-[1-[2-[(2-chlorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-4-yl]methanesulfonamide.
What is the SMILES notation for N-[1-[2-[(2-chlorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-4-yl]methanesulfonamide?
The canonical SMILES for N-[1-[2-[(2-chlorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-4-yl]methanesulfonamide is CS(=O)(=O)Nc1cnn(C(=O)N2CC3CN(Cc4ccccc4Cl)CC3C2)c1.
What is the InChIKey of N-[1-[2-[(2-chlorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-4-yl]methanesulfonamide?
The InChIKey is WJQNJURFKGPYHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN5O3S/c1-28(26,27)21-16-6-20-24(12-16)18(25)23-10-14-8-22(9-15(14)11-23)7-13-4-2-3-5-17(13)19/h2-6,12,14-15,21H,7-11H2,1H3.
What are the key properties of N-[1-[2-[(2-chlorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-4-yl]methanesulfonamide?
N-[1-[2-[(2-chlorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-4-yl]methanesulfonamide has a molecular weight of 423.93 g/mol, XLogP of 1.94, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-[(2-chlorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-4-yl]methanesulfonamide is sourced from PubChem (CID 135375930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).