1-(5,5-dioxo-10H-phenothiazin-3-yl)-2-(4-phenylbutan-2-ylamino)ethanol

C24H26N2O3S — CID 44522425

IUPAC1-(5,5-dioxo-10H-phenothiazin-3-yl)-2-(4-phenylbutan-2-ylamino)ethanol
SMILESCC(CCc1ccccc1)NCC(O)c1ccc2c(c1)S(=O)(=O)c1ccccc1N2
InChIInChI=1S/C24H26N2O3S/c1-17(11-12-18-7-3-2-4-8-18)25-16-22(27)19-13-14-21-24(15-19)30(28,29)23-10-6-5-9-20(23)26-21/h2-10,13-15,17,22,25-27H,11-12,16H2,1H3
InChIKeyYRMWHBYBFCTAFY-UHFFFAOYSA-N
MW422.55 g/mol
LogP4.22
Rot. Bonds7

About 1-(5,5-dioxo-10H-phenothiazin-3-yl)-2-(4-phenylbutan-2-ylamino)ethanol

1-(5,5-dioxo-10H-phenothiazin-3-yl)-2-(4-phenylbutan-2-ylamino)ethanol (PubChem CID 44522425) has the molecular formula C24H26N2O3S and a molecular weight of 422.55 g/mol. Its IUPAC name is 1-(5,5-dioxo-10H-phenothiazin-3-yl)-2-(4-phenylbutan-2-ylamino)ethanol.

Molecular Properties

Compound Name1-(5,5-dioxo-10H-phenothiazin-3-yl)-2-(4-phenylbutan-2-ylamino)ethanol
PubChem CID44522425
Molecular FormulaC24H26N2O3S
Molecular Weight422.55 g/mol
Exact Mass422.17
IUPAC Name1-(5,5-dioxo-10H-phenothiazin-3-yl)-2-(4-phenylbutan-2-ylamino)ethanol
SMILESCC(CCc1ccccc1)NCC(O)c1ccc2c(c1)S(=O)(=O)c1ccccc1N2
InChIInChI=1S/C24H26N2O3S/c1-17(11-12-18-7-3-2-4-8-18)25-16-22(27)19-13-14-21-24(15-19)30(28,29)23-10-6-5-9-20(23)26-21/h2-10,13-15,17,22,25-27H,11-12,16H2,1H3
InChIKeyYRMWHBYBFCTAFY-UHFFFAOYSA-N
XLogP4.22
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.55
LogP ≤ 54.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(5,5-dioxo-10H-phenothiazin-3-yl)-2-(4-phenylbutan-2-ylamino)ethanol?
The IUPAC name of 1-(5,5-dioxo-10H-phenothiazin-3-yl)-2-(4-phenylbutan-2-ylamino)ethanol (CID 44522425) is 1-(5,5-dioxo-10H-phenothiazin-3-yl)-2-(4-phenylbutan-2-ylamino)ethanol.
What is the SMILES notation for 1-(5,5-dioxo-10H-phenothiazin-3-yl)-2-(4-phenylbutan-2-ylamino)ethanol?
The canonical SMILES for 1-(5,5-dioxo-10H-phenothiazin-3-yl)-2-(4-phenylbutan-2-ylamino)ethanol is CC(CCc1ccccc1)NCC(O)c1ccc2c(c1)S(=O)(=O)c1ccccc1N2.
What is the InChIKey of 1-(5,5-dioxo-10H-phenothiazin-3-yl)-2-(4-phenylbutan-2-ylamino)ethanol?
The InChIKey is YRMWHBYBFCTAFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O3S/c1-17(11-12-18-7-3-2-4-8-18)25-16-22(27)19-13-14-21-24(15-19)30(28,29)23-10-6-5-9-20(23)26-21/h2-10,13-15,17,22,25-27H,11-12,16H2,1H3.
What are the key properties of 1-(5,5-dioxo-10H-phenothiazin-3-yl)-2-(4-phenylbutan-2-ylamino)ethanol?
1-(5,5-dioxo-10H-phenothiazin-3-yl)-2-(4-phenylbutan-2-ylamino)ethanol has a molecular weight of 422.55 g/mol, XLogP of 4.22, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5,5-dioxo-10H-phenothiazin-3-yl)-2-(4-phenylbutan-2-ylamino)ethanol is sourced from PubChem (CID 44522425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).