2-[1-[3-[2-(dimethylsulfamoyl)-8-fluorophenothiazin-10-yl]propyl]piperidin-4-yl]ethyl propanoate

C27H36FN3O4S2 — CID 67474844

IUPAC2-[1-[3-[2-(dimethylsulfamoyl)-8-fluorophenothiazin-10-yl]propyl]piperidin-4-yl]ethyl propanoate
SMILESCCC(=O)OCCC1CCN(CCCN2c3cc(F)ccc3Sc3ccc(S(=O)(=O)N(C)C)cc32)CC1
InChIInChI=1S/C27H36FN3O4S2/c1-4-27(32)35-17-12-20-10-15-30(16-11-20)13-5-14-31-23-18-21(28)6-8-25(23)36-26-9-7-22(19-24(26)31)37(33,34)29(2)3/h6-9,18-20H,4-5,10-17H2,1-3H3
InChIKeyLPSLBKCTRONWCZ-UHFFFAOYSA-N
MW549.73 g/mol
LogP5.12
Rot. Bonds10

About 2-[1-[3-[2-(dimethylsulfamoyl)-8-fluorophenothiazin-10-yl]propyl]piperidin-4-yl]ethyl propanoate

2-[1-[3-[2-(dimethylsulfamoyl)-8-fluorophenothiazin-10-yl]propyl]piperidin-4-yl]ethyl propanoate (PubChem CID 67474844) has the molecular formula C27H36FN3O4S2 and a molecular weight of 549.73 g/mol. Its IUPAC name is 2-[1-[3-[2-(dimethylsulfamoyl)-8-fluorophenothiazin-10-yl]propyl]piperidin-4-yl]ethyl propanoate.

Molecular Properties

Compound Name2-[1-[3-[2-(dimethylsulfamoyl)-8-fluorophenothiazin-10-yl]propyl]piperidin-4-yl]ethyl propanoate
PubChem CID67474844
Molecular FormulaC27H36FN3O4S2
Molecular Weight549.73 g/mol
Exact Mass549.21
IUPAC Name2-[1-[3-[2-(dimethylsulfamoyl)-8-fluorophenothiazin-10-yl]propyl]piperidin-4-yl]ethyl propanoate
SMILESCCC(=O)OCCC1CCN(CCCN2c3cc(F)ccc3Sc3ccc(S(=O)(=O)N(C)C)cc32)CC1
InChIInChI=1S/C27H36FN3O4S2/c1-4-27(32)35-17-12-20-10-15-30(16-11-20)13-5-14-31-23-18-21(28)6-8-25(23)36-26-9-7-22(19-24(26)31)37(33,34)29(2)3/h6-9,18-20H,4-5,10-17H2,1-3H3
InChIKeyLPSLBKCTRONWCZ-UHFFFAOYSA-N
XLogP5.12
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.73
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-[2-(dimethylsulfamoyl)-8-fluorophenothiazin-10-yl]propyl]piperidin-4-yl]ethyl propanoate?
The IUPAC name of 2-[1-[3-[2-(dimethylsulfamoyl)-8-fluorophenothiazin-10-yl]propyl]piperidin-4-yl]ethyl propanoate (CID 67474844) is 2-[1-[3-[2-(dimethylsulfamoyl)-8-fluorophenothiazin-10-yl]propyl]piperidin-4-yl]ethyl propanoate.
What is the SMILES notation for 2-[1-[3-[2-(dimethylsulfamoyl)-8-fluorophenothiazin-10-yl]propyl]piperidin-4-yl]ethyl propanoate?
The canonical SMILES for 2-[1-[3-[2-(dimethylsulfamoyl)-8-fluorophenothiazin-10-yl]propyl]piperidin-4-yl]ethyl propanoate is CCC(=O)OCCC1CCN(CCCN2c3cc(F)ccc3Sc3ccc(S(=O)(=O)N(C)C)cc32)CC1.
What is the InChIKey of 2-[1-[3-[2-(dimethylsulfamoyl)-8-fluorophenothiazin-10-yl]propyl]piperidin-4-yl]ethyl propanoate?
The InChIKey is LPSLBKCTRONWCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36FN3O4S2/c1-4-27(32)35-17-12-20-10-15-30(16-11-20)13-5-14-31-23-18-21(28)6-8-25(23)36-26-9-7-22(19-24(26)31)37(33,34)29(2)3/h6-9,18-20H,4-5,10-17H2,1-3H3.
What are the key properties of 2-[1-[3-[2-(dimethylsulfamoyl)-8-fluorophenothiazin-10-yl]propyl]piperidin-4-yl]ethyl propanoate?
2-[1-[3-[2-(dimethylsulfamoyl)-8-fluorophenothiazin-10-yl]propyl]piperidin-4-yl]ethyl propanoate has a molecular weight of 549.73 g/mol, XLogP of 5.12, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3-[2-(dimethylsulfamoyl)-8-fluorophenothiazin-10-yl]propyl]piperidin-4-yl]ethyl propanoate is sourced from PubChem (CID 67474844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).