(3aR,4R,6aS)-2-cyclopropylsulfonyl-2'-phenylspiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,4'-1H-imidazole]-5'-one

C18H21N3O3S — CID 97384389

IUPAC(3aR,4R,6aS)-2-cyclopropylsulfonyl-2'-phenylspiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,4'-1H-imidazole]-5'-one
SMILESO=C1NC(c2ccccc2)=N[C@@]12CC[C@@H]1CN(S(=O)(=O)C3CC3)C[C@@H]12
InChIInChI=1S/C18H21N3O3S/c22-17-18(20-16(19-17)12-4-2-1-3-5-12)9-8-13-10-21(11-15(13)18)25(23,24)14-6-7-14/h1-5,13-15H,6-11H2,(H,19,20,22)/t13-,15+,18-/m1/s1
InChIKeyJTNPNTVXYDJQNG-QIIPPGSGSA-N
MW359.45 g/mol
LogP1.14
Rot. Bonds3

About (3aR,4R,6aS)-2-cyclopropylsulfonyl-2'-phenylspiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,4'-1H-imidazole]-5'-one

(3aR,4R,6aS)-2-cyclopropylsulfonyl-2'-phenylspiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,4'-1H-imidazole]-5'-one (PubChem CID 97384389) has the molecular formula C18H21N3O3S and a molecular weight of 359.45 g/mol. Its IUPAC name is (3aR,4R,6aS)-2-cyclopropylsulfonyl-2'-phenylspiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,4'-1H-imidazole]-5'-one.

Molecular Properties

Compound Name(3aR,4R,6aS)-2-cyclopropylsulfonyl-2'-phenylspiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,4'-1H-imidazole]-5'-one
PubChem CID97384389
Molecular FormulaC18H21N3O3S
Molecular Weight359.45 g/mol
Exact Mass359.13
IUPAC Name(3aR,4R,6aS)-2-cyclopropylsulfonyl-2'-phenylspiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,4'-1H-imidazole]-5'-one
SMILESO=C1NC(c2ccccc2)=N[C@@]12CC[C@@H]1CN(S(=O)(=O)C3CC3)C[C@@H]12
InChIInChI=1S/C18H21N3O3S/c22-17-18(20-16(19-17)12-4-2-1-3-5-12)9-8-13-10-21(11-15(13)18)25(23,24)14-6-7-14/h1-5,13-15H,6-11H2,(H,19,20,22)/t13-,15+,18-/m1/s1
InChIKeyJTNPNTVXYDJQNG-QIIPPGSGSA-N
XLogP1.14
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3aR,4R,6aS)-2-cyclopropylsulfonyl-2'-phenylspiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,4'-1H-imidazole]-5'-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,4R,6aS)-2-cyclopropylsulfonyl-2'-phenylspiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,4'-1H-imidazole]-5'-one?
The IUPAC name of (3aR,4R,6aS)-2-cyclopropylsulfonyl-2'-phenylspiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,4'-1H-imidazole]-5'-one (CID 97384389) is (3aR,4R,6aS)-2-cyclopropylsulfonyl-2'-phenylspiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,4'-1H-imidazole]-5'-one.
What is the SMILES notation for (3aR,4R,6aS)-2-cyclopropylsulfonyl-2'-phenylspiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,4'-1H-imidazole]-5'-one?
The canonical SMILES for (3aR,4R,6aS)-2-cyclopropylsulfonyl-2'-phenylspiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,4'-1H-imidazole]-5'-one is O=C1NC(c2ccccc2)=N[C@@]12CC[C@@H]1CN(S(=O)(=O)C3CC3)C[C@@H]12.
What is the InChIKey of (3aR,4R,6aS)-2-cyclopropylsulfonyl-2'-phenylspiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,4'-1H-imidazole]-5'-one?
The InChIKey is JTNPNTVXYDJQNG-QIIPPGSGSA-N. The full InChI is InChI=1S/C18H21N3O3S/c22-17-18(20-16(19-17)12-4-2-1-3-5-12)9-8-13-10-21(11-15(13)18)25(23,24)14-6-7-14/h1-5,13-15H,6-11H2,(H,19,20,22)/t13-,15+,18-/m1/s1.
What are the key properties of (3aR,4R,6aS)-2-cyclopropylsulfonyl-2'-phenylspiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,4'-1H-imidazole]-5'-one?
(3aR,4R,6aS)-2-cyclopropylsulfonyl-2'-phenylspiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,4'-1H-imidazole]-5'-one has a molecular weight of 359.45 g/mol, XLogP of 1.14, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,6aS)-2-cyclopropylsulfonyl-2'-phenylspiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,4'-1H-imidazole]-5'-one is sourced from PubChem (CID 97384389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).