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

C22H30ClN5O3S — CID 69148686

IUPAC3-(3-chloro-4-methylphenyl)-3-[5-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propanamide
SMILESCc1ccc(C(CC(N)=O)N2CC3CN(S(=O)(=O)c4c(C)nn(C)c4C)CC3C2)cc1Cl
InChIInChI=1S/C22H30ClN5O3S/c1-13-5-6-16(7-19(13)23)20(8-21(24)29)27-9-17-11-28(12-18(17)10-27)32(30,31)22-14(2)25-26(4)15(22)3/h5-7,17-18,20H,8-12H2,1-4H3,(H2,24,29)
InChIKeyQVZKBPQKOQXUNP-UHFFFAOYSA-N
MW480.03 g/mol
LogP2.17
Rot. Bonds6

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

3-(3-chloro-4-methylphenyl)-3-[5-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propanamide (PubChem CID 69148686) has the molecular formula C22H30ClN5O3S and a molecular weight of 480.03 g/mol. Its IUPAC name is 3-(3-chloro-4-methylphenyl)-3-[5-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propanamide.

Molecular Properties

Compound Name3-(3-chloro-4-methylphenyl)-3-[5-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propanamide
PubChem CID69148686
Molecular FormulaC22H30ClN5O3S
Molecular Weight480.03 g/mol
Exact Mass479.18
IUPAC Name3-(3-chloro-4-methylphenyl)-3-[5-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propanamide
SMILESCc1ccc(C(CC(N)=O)N2CC3CN(S(=O)(=O)c4c(C)nn(C)c4C)CC3C2)cc1Cl
InChIInChI=1S/C22H30ClN5O3S/c1-13-5-6-16(7-19(13)23)20(8-21(24)29)27-9-17-11-28(12-18(17)10-27)32(30,31)22-14(2)25-26(4)15(22)3/h5-7,17-18,20H,8-12H2,1-4H3,(H2,24,29)
InChIKeyQVZKBPQKOQXUNP-UHFFFAOYSA-N
XLogP2.17
TPSA101.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.03
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-methylphenyl)-3-[5-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-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-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propanamide (CID 69148686) is 3-(3-chloro-4-methylphenyl)-3-[5-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-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-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-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-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propanamide is Cc1ccc(C(CC(N)=O)N2CC3CN(S(=O)(=O)c4c(C)nn(C)c4C)CC3C2)cc1Cl.
What is the InChIKey of 3-(3-chloro-4-methylphenyl)-3-[5-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propanamide?
The InChIKey is QVZKBPQKOQXUNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30ClN5O3S/c1-13-5-6-16(7-19(13)23)20(8-21(24)29)27-9-17-11-28(12-18(17)10-27)32(30,31)22-14(2)25-26(4)15(22)3/h5-7,17-18,20H,8-12H2,1-4H3,(H2,24,29).
What are the key properties of 3-(3-chloro-4-methylphenyl)-3-[5-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propanamide?
3-(3-chloro-4-methylphenyl)-3-[5-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propanamide has a molecular weight of 480.03 g/mol, XLogP of 2.17, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-methylphenyl)-3-[5-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propanamide is sourced from PubChem (CID 69148686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).