10-[2-hydroxy-3-[4-[(sulfinoamino)methyl]piperidin-1-yl]propyl]-2-(trifluoromethyl)phenothiazine

C22H26F3N3O3S2 — CID 170107034

IUPAC10-[2-hydroxy-3-[4-[(sulfinoamino)methyl]piperidin-1-yl]propyl]-2-(trifluoromethyl)phenothiazine
SMILESO=S(O)NCC1CCN(CC(O)CN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1
InChIInChI=1S/C22H26F3N3O3S2/c23-22(24,25)16-5-6-21-19(11-16)28(18-3-1-2-4-20(18)32-21)14-17(29)13-27-9-7-15(8-10-27)12-26-33(30)31/h1-6,11,15,17,26,29H,7-10,12-14H2,(H,30,31)
InChIKeyFLXGRCJNCIPRKP-UHFFFAOYSA-N
MW501.60 g/mol
LogP4.11
Rot. Bonds7

About 10-[2-hydroxy-3-[4-[(sulfinoamino)methyl]piperidin-1-yl]propyl]-2-(trifluoromethyl)phenothiazine

10-[2-hydroxy-3-[4-[(sulfinoamino)methyl]piperidin-1-yl]propyl]-2-(trifluoromethyl)phenothiazine (PubChem CID 170107034) has the molecular formula C22H26F3N3O3S2 and a molecular weight of 501.60 g/mol. Its IUPAC name is 10-[2-hydroxy-3-[4-[(sulfinoamino)methyl]piperidin-1-yl]propyl]-2-(trifluoromethyl)phenothiazine.

Molecular Properties

Compound Name10-[2-hydroxy-3-[4-[(sulfinoamino)methyl]piperidin-1-yl]propyl]-2-(trifluoromethyl)phenothiazine
PubChem CID170107034
Molecular FormulaC22H26F3N3O3S2
Molecular Weight501.60 g/mol
Exact Mass501.14
IUPAC Name10-[2-hydroxy-3-[4-[(sulfinoamino)methyl]piperidin-1-yl]propyl]-2-(trifluoromethyl)phenothiazine
SMILESO=S(O)NCC1CCN(CC(O)CN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1
InChIInChI=1S/C22H26F3N3O3S2/c23-22(24,25)16-5-6-21-19(11-16)28(18-3-1-2-4-20(18)32-21)14-17(29)13-27-9-7-15(8-10-27)12-26-33(30)31/h1-6,11,15,17,26,29H,7-10,12-14H2,(H,30,31)
InChIKeyFLXGRCJNCIPRKP-UHFFFAOYSA-N
XLogP4.11
TPSA76.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.60
LogP ≤ 54.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 10-[2-hydroxy-3-[4-[(sulfinoamino)methyl]piperidin-1-yl]propyl]-2-(trifluoromethyl)phenothiazine?
The IUPAC name of 10-[2-hydroxy-3-[4-[(sulfinoamino)methyl]piperidin-1-yl]propyl]-2-(trifluoromethyl)phenothiazine (CID 170107034) is 10-[2-hydroxy-3-[4-[(sulfinoamino)methyl]piperidin-1-yl]propyl]-2-(trifluoromethyl)phenothiazine.
What is the SMILES notation for 10-[2-hydroxy-3-[4-[(sulfinoamino)methyl]piperidin-1-yl]propyl]-2-(trifluoromethyl)phenothiazine?
The canonical SMILES for 10-[2-hydroxy-3-[4-[(sulfinoamino)methyl]piperidin-1-yl]propyl]-2-(trifluoromethyl)phenothiazine is O=S(O)NCC1CCN(CC(O)CN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1.
What is the InChIKey of 10-[2-hydroxy-3-[4-[(sulfinoamino)methyl]piperidin-1-yl]propyl]-2-(trifluoromethyl)phenothiazine?
The InChIKey is FLXGRCJNCIPRKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F3N3O3S2/c23-22(24,25)16-5-6-21-19(11-16)28(18-3-1-2-4-20(18)32-21)14-17(29)13-27-9-7-15(8-10-27)12-26-33(30)31/h1-6,11,15,17,26,29H,7-10,12-14H2,(H,30,31).
What are the key properties of 10-[2-hydroxy-3-[4-[(sulfinoamino)methyl]piperidin-1-yl]propyl]-2-(trifluoromethyl)phenothiazine?
10-[2-hydroxy-3-[4-[(sulfinoamino)methyl]piperidin-1-yl]propyl]-2-(trifluoromethyl)phenothiazine has a molecular weight of 501.60 g/mol, XLogP of 4.11, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[2-hydroxy-3-[4-[(sulfinoamino)methyl]piperidin-1-yl]propyl]-2-(trifluoromethyl)phenothiazine is sourced from PubChem (CID 170107034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).