(3aS,6R,6aR)-4-methylsulfonyl-6-[4-(piperidin-1-ylmethyl)phenyl]sulfonyl-6-propan-2-yl-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,2-b]pyrrol-5-one;hydrochloride

C22H34ClN3O5S2 — CID 70244887

IUPAC(3aS,6R,6aR)-4-methylsulfonyl-6-[4-(piperidin-1-ylmethyl)phenyl]sulfonyl-6-propan-2-yl-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,2-b]pyrrol-5-one;hydrochloride
SMILESCC(C)[C@]1(S(=O)(=O)c2ccc(CN3CCCCC3)cc2)C(=O)N(S(C)(=O)=O)[C@H]2CCN[C@H]21.Cl
InChIInChI=1S/C22H33N3O5S2.ClH/c1-16(2)22(20-19(11-12-23-20)25(21(22)26)31(3,27)28)32(29,30)18-9-7-17(8-10-18)15-24-13-5-4-6-14-24;/h7-10,16,19-20,23H,4-6,11-15H2,1-3H3;1H/t19-,20+,22+;/m0./s1
InChIKeyHYWCSNQGYPVOHG-RFXPFWSYSA-N
MW520.12 g/mol
LogP1.80
Rot. Bonds6

About (3aS,6R,6aR)-4-methylsulfonyl-6-[4-(piperidin-1-ylmethyl)phenyl]sulfonyl-6-propan-2-yl-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,2-b]pyrrol-5-one;hydrochloride

(3aS,6R,6aR)-4-methylsulfonyl-6-[4-(piperidin-1-ylmethyl)phenyl]sulfonyl-6-propan-2-yl-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,2-b]pyrrol-5-one;hydrochloride (PubChem CID 70244887) has the molecular formula C22H34ClN3O5S2 and a molecular weight of 520.12 g/mol. Its IUPAC name is (3aS,6R,6aR)-4-methylsulfonyl-6-[4-(piperidin-1-ylmethyl)phenyl]sulfonyl-6-propan-2-yl-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,2-b]pyrrol-5-one;hydrochloride.

Molecular Properties

Compound Name(3aS,6R,6aR)-4-methylsulfonyl-6-[4-(piperidin-1-ylmethyl)phenyl]sulfonyl-6-propan-2-yl-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,2-b]pyrrol-5-one;hydrochloride
PubChem CID70244887
Molecular FormulaC22H34ClN3O5S2
Molecular Weight520.12 g/mol
Exact Mass519.16
IUPAC Name(3aS,6R,6aR)-4-methylsulfonyl-6-[4-(piperidin-1-ylmethyl)phenyl]sulfonyl-6-propan-2-yl-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,2-b]pyrrol-5-one;hydrochloride
SMILESCC(C)[C@]1(S(=O)(=O)c2ccc(CN3CCCCC3)cc2)C(=O)N(S(C)(=O)=O)[C@H]2CCN[C@H]21.Cl
InChIInChI=1S/C22H33N3O5S2.ClH/c1-16(2)22(20-19(11-12-23-20)25(21(22)26)31(3,27)28)32(29,30)18-9-7-17(8-10-18)15-24-13-5-4-6-14-24;/h7-10,16,19-20,23H,4-6,11-15H2,1-3H3;1H/t19-,20+,22+;/m0./s1
InChIKeyHYWCSNQGYPVOHG-RFXPFWSYSA-N
XLogP1.80
TPSA103.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.12
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3aS,6R,6aR)-4-methylsulfonyl-6-[4-(piperidin-1-ylmethyl)phenyl]sulfonyl-6-propan-2-yl-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,2-b]pyrrol-5-one;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,6R,6aR)-4-methylsulfonyl-6-[4-(piperidin-1-ylmethyl)phenyl]sulfonyl-6-propan-2-yl-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,2-b]pyrrol-5-one;hydrochloride?
The IUPAC name of (3aS,6R,6aR)-4-methylsulfonyl-6-[4-(piperidin-1-ylmethyl)phenyl]sulfonyl-6-propan-2-yl-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,2-b]pyrrol-5-one;hydrochloride (CID 70244887) is (3aS,6R,6aR)-4-methylsulfonyl-6-[4-(piperidin-1-ylmethyl)phenyl]sulfonyl-6-propan-2-yl-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,2-b]pyrrol-5-one;hydrochloride.
What is the SMILES notation for (3aS,6R,6aR)-4-methylsulfonyl-6-[4-(piperidin-1-ylmethyl)phenyl]sulfonyl-6-propan-2-yl-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,2-b]pyrrol-5-one;hydrochloride?
The canonical SMILES for (3aS,6R,6aR)-4-methylsulfonyl-6-[4-(piperidin-1-ylmethyl)phenyl]sulfonyl-6-propan-2-yl-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,2-b]pyrrol-5-one;hydrochloride is CC(C)[C@]1(S(=O)(=O)c2ccc(CN3CCCCC3)cc2)C(=O)N(S(C)(=O)=O)[C@H]2CCN[C@H]21.Cl.
What is the InChIKey of (3aS,6R,6aR)-4-methylsulfonyl-6-[4-(piperidin-1-ylmethyl)phenyl]sulfonyl-6-propan-2-yl-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,2-b]pyrrol-5-one;hydrochloride?
The InChIKey is HYWCSNQGYPVOHG-RFXPFWSYSA-N. The full InChI is InChI=1S/C22H33N3O5S2.ClH/c1-16(2)22(20-19(11-12-23-20)25(21(22)26)31(3,27)28)32(29,30)18-9-7-17(8-10-18)15-24-13-5-4-6-14-24;/h7-10,16,19-20,23H,4-6,11-15H2,1-3H3;1H/t19-,20+,22+;/m0./s1.
What are the key properties of (3aS,6R,6aR)-4-methylsulfonyl-6-[4-(piperidin-1-ylmethyl)phenyl]sulfonyl-6-propan-2-yl-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,2-b]pyrrol-5-one;hydrochloride?
(3aS,6R,6aR)-4-methylsulfonyl-6-[4-(piperidin-1-ylmethyl)phenyl]sulfonyl-6-propan-2-yl-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,2-b]pyrrol-5-one;hydrochloride has a molecular weight of 520.12 g/mol, XLogP of 1.80, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6R,6aR)-4-methylsulfonyl-6-[4-(piperidin-1-ylmethyl)phenyl]sulfonyl-6-propan-2-yl-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,2-b]pyrrol-5-one;hydrochloride is sourced from PubChem (CID 70244887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).