4-[3-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]propyl]-2,6-dichloro-N-methyl-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide

C23H33Cl2N5O2S — CID 137322689

IUPAC4-[3-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]propyl]-2,6-dichloro-N-methyl-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide
SMILESCc1nn(C)c(C)c1N(C)S(=O)(=O)c1c(Cl)cc(CCCN2CCN3CCC[C@@H]3C2)cc1Cl
InChIInChI=1S/C23H33Cl2N5O2S/c1-16-22(17(2)27(3)26-16)28(4)33(31,32)23-20(24)13-18(14-21(23)25)7-5-9-29-11-12-30-10-6-8-19(30)15-29/h13-14,19H,5-12,15H2,1-4H3/t19-/m1/s1
InChIKeyIMQPHOQRHBIWQQ-LJQANCHMSA-N
MW514.52 g/mol
LogP3.88
Rot. Bonds7

About 4-[3-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]propyl]-2,6-dichloro-N-methyl-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide

4-[3-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]propyl]-2,6-dichloro-N-methyl-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide (PubChem CID 137322689) has the molecular formula C23H33Cl2N5O2S and a molecular weight of 514.52 g/mol. Its IUPAC name is 4-[3-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]propyl]-2,6-dichloro-N-methyl-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-[3-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]propyl]-2,6-dichloro-N-methyl-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide
PubChem CID137322689
Molecular FormulaC23H33Cl2N5O2S
Molecular Weight514.52 g/mol
Exact Mass513.17
IUPAC Name4-[3-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]propyl]-2,6-dichloro-N-methyl-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide
SMILESCc1nn(C)c(C)c1N(C)S(=O)(=O)c1c(Cl)cc(CCCN2CCN3CCC[C@@H]3C2)cc1Cl
InChIInChI=1S/C23H33Cl2N5O2S/c1-16-22(17(2)27(3)26-16)28(4)33(31,32)23-20(24)13-18(14-21(23)25)7-5-9-29-11-12-30-10-6-8-19(30)15-29/h13-14,19H,5-12,15H2,1-4H3/t19-/m1/s1
InChIKeyIMQPHOQRHBIWQQ-LJQANCHMSA-N
XLogP3.88
TPSA61.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.52
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-[3-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]propyl]-2,6-dichloro-N-methyl-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]propyl]-2,6-dichloro-N-methyl-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide?
The IUPAC name of 4-[3-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]propyl]-2,6-dichloro-N-methyl-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide (CID 137322689) is 4-[3-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]propyl]-2,6-dichloro-N-methyl-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide.
What is the SMILES notation for 4-[3-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]propyl]-2,6-dichloro-N-methyl-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide?
The canonical SMILES for 4-[3-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]propyl]-2,6-dichloro-N-methyl-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide is Cc1nn(C)c(C)c1N(C)S(=O)(=O)c1c(Cl)cc(CCCN2CCN3CCC[C@@H]3C2)cc1Cl.
What is the InChIKey of 4-[3-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]propyl]-2,6-dichloro-N-methyl-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide?
The InChIKey is IMQPHOQRHBIWQQ-LJQANCHMSA-N. The full InChI is InChI=1S/C23H33Cl2N5O2S/c1-16-22(17(2)27(3)26-16)28(4)33(31,32)23-20(24)13-18(14-21(23)25)7-5-9-29-11-12-30-10-6-8-19(30)15-29/h13-14,19H,5-12,15H2,1-4H3/t19-/m1/s1.
What are the key properties of 4-[3-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]propyl]-2,6-dichloro-N-methyl-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide?
4-[3-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]propyl]-2,6-dichloro-N-methyl-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide has a molecular weight of 514.52 g/mol, XLogP of 3.88, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]propyl]-2,6-dichloro-N-methyl-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide is sourced from PubChem (CID 137322689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).