(1S)-1-phenyl-3-[5-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propan-1-amine

C21H31N5O2S — CID 69146873

IUPAC(1S)-1-phenyl-3-[5-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propan-1-amine
SMILESCc1nn(C)c(C)c1S(=O)(=O)N1CC2CN(CC[C@H](N)c3ccccc3)CC2C1
InChIInChI=1S/C21H31N5O2S/c1-15-21(16(2)24(3)23-15)29(27,28)26-13-18-11-25(12-19(18)14-26)10-9-20(22)17-7-5-4-6-8-17/h4-8,18-20H,9-14,22H2,1-3H3/t18?,19?,20-/m0/s1
InChIKeyGWDPVKIIZCLKBF-MHJFOBGBSA-N
MW417.58 g/mol
LogP1.68
Rot. Bonds6

About (1S)-1-phenyl-3-[5-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propan-1-amine

(1S)-1-phenyl-3-[5-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propan-1-amine (PubChem CID 69146873) has the molecular formula C21H31N5O2S and a molecular weight of 417.58 g/mol. Its IUPAC name is (1S)-1-phenyl-3-[5-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propan-1-amine.

Molecular Properties

Compound Name(1S)-1-phenyl-3-[5-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propan-1-amine
PubChem CID69146873
Molecular FormulaC21H31N5O2S
Molecular Weight417.58 g/mol
Exact Mass417.22
IUPAC Name(1S)-1-phenyl-3-[5-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propan-1-amine
SMILESCc1nn(C)c(C)c1S(=O)(=O)N1CC2CN(CC[C@H](N)c3ccccc3)CC2C1
InChIInChI=1S/C21H31N5O2S/c1-15-21(16(2)24(3)23-15)29(27,28)26-13-18-11-25(12-19(18)14-26)10-9-20(22)17-7-5-4-6-8-17/h4-8,18-20H,9-14,22H2,1-3H3/t18?,19?,20-/m0/s1
InChIKeyGWDPVKIIZCLKBF-MHJFOBGBSA-N
XLogP1.68
TPSA84.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.58
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (1S)-1-phenyl-3-[5-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propan-1-amine with MolForge

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Related Compounds

N-[3-[(3aS)-5-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]oxolane-3-carboxamide
CID 91565684
2-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
CID 121184119
[2-[(3S)-3-amino-3-phenylpropyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-methyl-3-pyridinyl)methanone
CID 69149237
1-propan-2-yl-2-[5-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]benzimidazole
CID 154883849
N-methyl-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylazetidin-3-amine
CID 91812382
[2-[(3S)-3-amino-3-phenylpropyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-phenylmethanone
CID 69148788
4-[3-(3-chlorophenyl)azetidin-1-yl]sulfonyl-1,3,5-trimethylpyrazole
CID 128587534
(3S)-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpyrrolidin-3-amine
CID 113282433
(3S,4S)-4-(dimethylamino)-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpyrrolidin-3-ol
CID 125419860
1-[4-(2-methylpropyl)phenyl]sulfonyl-4-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperazine
CID 19684719
[2-[(3S)-3-amino-3-phenylpropyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-methoxyphenyl)methanone
CID 69148060
(3R)-3,5-dimethyl-1-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-3,6-dihydro-2H-pyridine
CID 164631248

Frequently Asked Questions

What is the IUPAC name of (1S)-1-phenyl-3-[5-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propan-1-amine?
The IUPAC name of (1S)-1-phenyl-3-[5-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propan-1-amine (CID 69146873) is (1S)-1-phenyl-3-[5-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propan-1-amine.
What is the SMILES notation for (1S)-1-phenyl-3-[5-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propan-1-amine?
The canonical SMILES for (1S)-1-phenyl-3-[5-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propan-1-amine is Cc1nn(C)c(C)c1S(=O)(=O)N1CC2CN(CC[C@H](N)c3ccccc3)CC2C1.
What is the InChIKey of (1S)-1-phenyl-3-[5-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propan-1-amine?
The InChIKey is GWDPVKIIZCLKBF-MHJFOBGBSA-N. The full InChI is InChI=1S/C21H31N5O2S/c1-15-21(16(2)24(3)23-15)29(27,28)26-13-18-11-25(12-19(18)14-26)10-9-20(22)17-7-5-4-6-8-17/h4-8,18-20H,9-14,22H2,1-3H3/t18?,19?,20-/m0/s1.
What are the key properties of (1S)-1-phenyl-3-[5-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propan-1-amine?
(1S)-1-phenyl-3-[5-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propan-1-amine has a molecular weight of 417.58 g/mol, XLogP of 1.68, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-phenyl-3-[5-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propan-1-amine is sourced from PubChem (CID 69146873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).