7-(4-cyclopropylsulfonylpiperazin-1-yl)-1-ethyl-9-methyl-3-pyrrolidin-1-yl-10H-phenothiazine

C26H34N4O2S2 — CID 90281780

IUPAC7-(4-cyclopropylsulfonylpiperazin-1-yl)-1-ethyl-9-methyl-3-pyrrolidin-1-yl-10H-phenothiazine
SMILESCCc1cc(N2CCCC2)cc2c1Nc1c(C)cc(N3CCN(S(=O)(=O)C4CC4)CC3)cc1S2
InChIInChI=1S/C26H34N4O2S2/c1-3-19-15-21(28-8-4-5-9-28)17-24-26(19)27-25-18(2)14-20(16-23(25)33-24)29-10-12-30(13-11-29)34(31,32)22-6-7-22/h14-17,22,27H,3-13H2,1-2H3
InChIKeyLGJHZDILCKEPDA-UHFFFAOYSA-N
MW498.72 g/mol
LogP4.98
Rot. Bonds5

About 7-(4-cyclopropylsulfonylpiperazin-1-yl)-1-ethyl-9-methyl-3-pyrrolidin-1-yl-10H-phenothiazine

7-(4-cyclopropylsulfonylpiperazin-1-yl)-1-ethyl-9-methyl-3-pyrrolidin-1-yl-10H-phenothiazine (PubChem CID 90281780) has the molecular formula C26H34N4O2S2 and a molecular weight of 498.72 g/mol. Its IUPAC name is 7-(4-cyclopropylsulfonylpiperazin-1-yl)-1-ethyl-9-methyl-3-pyrrolidin-1-yl-10H-phenothiazine.

Molecular Properties

Compound Name7-(4-cyclopropylsulfonylpiperazin-1-yl)-1-ethyl-9-methyl-3-pyrrolidin-1-yl-10H-phenothiazine
PubChem CID90281780
Molecular FormulaC26H34N4O2S2
Molecular Weight498.72 g/mol
Exact Mass498.21
IUPAC Name7-(4-cyclopropylsulfonylpiperazin-1-yl)-1-ethyl-9-methyl-3-pyrrolidin-1-yl-10H-phenothiazine
SMILESCCc1cc(N2CCCC2)cc2c1Nc1c(C)cc(N3CCN(S(=O)(=O)C4CC4)CC3)cc1S2
InChIInChI=1S/C26H34N4O2S2/c1-3-19-15-21(28-8-4-5-9-28)17-24-26(19)27-25-18(2)14-20(16-23(25)33-24)29-10-12-30(13-11-29)34(31,32)22-6-7-22/h14-17,22,27H,3-13H2,1-2H3
InChIKeyLGJHZDILCKEPDA-UHFFFAOYSA-N
XLogP4.98
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.72
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-(4-cyclopropylsulfonylpiperazin-1-yl)-1-ethyl-9-methyl-3-pyrrolidin-1-yl-10H-phenothiazine?
The IUPAC name of 7-(4-cyclopropylsulfonylpiperazin-1-yl)-1-ethyl-9-methyl-3-pyrrolidin-1-yl-10H-phenothiazine (CID 90281780) is 7-(4-cyclopropylsulfonylpiperazin-1-yl)-1-ethyl-9-methyl-3-pyrrolidin-1-yl-10H-phenothiazine.
What is the SMILES notation for 7-(4-cyclopropylsulfonylpiperazin-1-yl)-1-ethyl-9-methyl-3-pyrrolidin-1-yl-10H-phenothiazine?
The canonical SMILES for 7-(4-cyclopropylsulfonylpiperazin-1-yl)-1-ethyl-9-methyl-3-pyrrolidin-1-yl-10H-phenothiazine is CCc1cc(N2CCCC2)cc2c1Nc1c(C)cc(N3CCN(S(=O)(=O)C4CC4)CC3)cc1S2.
What is the InChIKey of 7-(4-cyclopropylsulfonylpiperazin-1-yl)-1-ethyl-9-methyl-3-pyrrolidin-1-yl-10H-phenothiazine?
The InChIKey is LGJHZDILCKEPDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N4O2S2/c1-3-19-15-21(28-8-4-5-9-28)17-24-26(19)27-25-18(2)14-20(16-23(25)33-24)29-10-12-30(13-11-29)34(31,32)22-6-7-22/h14-17,22,27H,3-13H2,1-2H3.
What are the key properties of 7-(4-cyclopropylsulfonylpiperazin-1-yl)-1-ethyl-9-methyl-3-pyrrolidin-1-yl-10H-phenothiazine?
7-(4-cyclopropylsulfonylpiperazin-1-yl)-1-ethyl-9-methyl-3-pyrrolidin-1-yl-10H-phenothiazine has a molecular weight of 498.72 g/mol, XLogP of 4.98, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-cyclopropylsulfonylpiperazin-1-yl)-1-ethyl-9-methyl-3-pyrrolidin-1-yl-10H-phenothiazine is sourced from PubChem (CID 90281780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).