3-(3-chloro-4-methylphenyl)-3-(5-thiophen-2-ylsulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)propanamide

C20H24ClN3O3S2 — CID 69148074

IUPAC3-(3-chloro-4-methylphenyl)-3-(5-thiophen-2-ylsulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)propanamide
SMILESCc1ccc(C(CC(N)=O)N2CC3CN(S(=O)(=O)c4cccs4)CC3C2)cc1Cl
InChIInChI=1S/C20H24ClN3O3S2/c1-13-4-5-14(7-17(13)21)18(8-19(22)25)23-9-15-11-24(12-16(15)10-23)29(26,27)20-3-2-6-28-20/h2-7,15-16,18H,8-12H2,1H3,(H2,22,25)
InChIKeyOJYGZULAHNIPNZ-UHFFFAOYSA-N
MW454.02 g/mol
LogP2.88
Rot. Bonds6

About 3-(3-chloro-4-methylphenyl)-3-(5-thiophen-2-ylsulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)propanamide

3-(3-chloro-4-methylphenyl)-3-(5-thiophen-2-ylsulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)propanamide (PubChem CID 69148074) has the molecular formula C20H24ClN3O3S2 and a molecular weight of 454.02 g/mol. Its IUPAC name is 3-(3-chloro-4-methylphenyl)-3-(5-thiophen-2-ylsulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)propanamide.

Molecular Properties

Compound Name3-(3-chloro-4-methylphenyl)-3-(5-thiophen-2-ylsulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)propanamide
PubChem CID69148074
Molecular FormulaC20H24ClN3O3S2
Molecular Weight454.02 g/mol
Exact Mass453.09
IUPAC Name3-(3-chloro-4-methylphenyl)-3-(5-thiophen-2-ylsulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)propanamide
SMILESCc1ccc(C(CC(N)=O)N2CC3CN(S(=O)(=O)c4cccs4)CC3C2)cc1Cl
InChIInChI=1S/C20H24ClN3O3S2/c1-13-4-5-14(7-17(13)21)18(8-19(22)25)23-9-15-11-24(12-16(15)10-23)29(26,27)20-3-2-6-28-20/h2-7,15-16,18H,8-12H2,1H3,(H2,22,25)
InChIKeyOJYGZULAHNIPNZ-UHFFFAOYSA-N
XLogP2.88
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.02
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(3-chloro-4-methylphenyl)-3-[5-(1,3,5-trimethylpyrazole-4-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propanamide
CID 69148662
3-(3-chloro-4-methylphenyl)-3-[5-(5-methyl-1,2-oxazole-4-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propanamide
CID 69148453
3-(3-chloro-4-methylphenyl)-3-[5-[1-(2-methoxyphenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propanamide
CID 69146360
N-(3-chloro-4-methylphenyl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)acetamide
CID 8745682
[(1S)-2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate
CID 2410695
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CID 110366560
(4-propan-2-ylphenyl)methyl 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate
CID 7843819
2-(1-thiophen-2-ylsulfonylazetidin-3-yl)propanoic acid
CID 116681724
N,N-dimethyl-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)acetamide
CID 9111668
N-(4-chloro-2-methoxy-5-methylphenyl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propanamide
CID 24680298
1-thiophen-2-ylsulfonylazetidine-3-carboxylic acid
CID 25187118
N-(5-chloro-2-methylphenyl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)acetamide
CID 2162492

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-methylphenyl)-3-(5-thiophen-2-ylsulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)propanamide?
The IUPAC name of 3-(3-chloro-4-methylphenyl)-3-(5-thiophen-2-ylsulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)propanamide (CID 69148074) is 3-(3-chloro-4-methylphenyl)-3-(5-thiophen-2-ylsulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)propanamide.
What is the SMILES notation for 3-(3-chloro-4-methylphenyl)-3-(5-thiophen-2-ylsulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)propanamide?
The canonical SMILES for 3-(3-chloro-4-methylphenyl)-3-(5-thiophen-2-ylsulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)propanamide is Cc1ccc(C(CC(N)=O)N2CC3CN(S(=O)(=O)c4cccs4)CC3C2)cc1Cl.
What is the InChIKey of 3-(3-chloro-4-methylphenyl)-3-(5-thiophen-2-ylsulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)propanamide?
The InChIKey is OJYGZULAHNIPNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClN3O3S2/c1-13-4-5-14(7-17(13)21)18(8-19(22)25)23-9-15-11-24(12-16(15)10-23)29(26,27)20-3-2-6-28-20/h2-7,15-16,18H,8-12H2,1H3,(H2,22,25).
What are the key properties of 3-(3-chloro-4-methylphenyl)-3-(5-thiophen-2-ylsulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)propanamide?
3-(3-chloro-4-methylphenyl)-3-(5-thiophen-2-ylsulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)propanamide has a molecular weight of 454.02 g/mol, XLogP of 2.88, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-methylphenyl)-3-(5-thiophen-2-ylsulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)propanamide is sourced from PubChem (CID 69148074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).