1-[3-(2-methylsulfonylphenothiazin-10-yl)propyl]piperidine-4-carboxylic acid

C22H26N2O4S2 — CID 46782362

IUPAC1-[3-(2-methylsulfonylphenothiazin-10-yl)propyl]piperidine-4-carboxylic acid
SMILESCS(=O)(=O)c1ccc2c(c1)N(CCCN1CCC(C(=O)O)CC1)c1ccccc1S2
InChIInChI=1S/C22H26N2O4S2/c1-30(27,28)17-7-8-21-19(15-17)24(18-5-2-3-6-20(18)29-21)12-4-11-23-13-9-16(10-14-23)22(25)26/h2-3,5-8,15-16H,4,9-14H2,1H3,(H,25,26)
InChIKeyPWQSSAWBTAKELO-UHFFFAOYSA-N
MW446.59 g/mol
LogP3.88
Rot. Bonds6

About 1-[3-(2-methylsulfonylphenothiazin-10-yl)propyl]piperidine-4-carboxylic acid

1-[3-(2-methylsulfonylphenothiazin-10-yl)propyl]piperidine-4-carboxylic acid (PubChem CID 46782362) has the molecular formula C22H26N2O4S2 and a molecular weight of 446.59 g/mol. Its IUPAC name is 1-[3-(2-methylsulfonylphenothiazin-10-yl)propyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[3-(2-methylsulfonylphenothiazin-10-yl)propyl]piperidine-4-carboxylic acid
PubChem CID46782362
Molecular FormulaC22H26N2O4S2
Molecular Weight446.59 g/mol
Exact Mass446.13
IUPAC Name1-[3-(2-methylsulfonylphenothiazin-10-yl)propyl]piperidine-4-carboxylic acid
SMILESCS(=O)(=O)c1ccc2c(c1)N(CCCN1CCC(C(=O)O)CC1)c1ccccc1S2
InChIInChI=1S/C22H26N2O4S2/c1-30(27,28)17-7-8-21-19(15-17)24(18-5-2-3-6-20(18)29-21)12-4-11-23-13-9-16(10-14-23)22(25)26/h2-3,5-8,15-16H,4,9-14H2,1H3,(H,25,26)
InChIKeyPWQSSAWBTAKELO-UHFFFAOYSA-N
XLogP3.88
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.59
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[3-(2-methylsulfonylphenothiazin-10-yl)propyl]piperidine-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-methylsulfonylphenothiazin-10-yl)propyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[3-(2-methylsulfonylphenothiazin-10-yl)propyl]piperidine-4-carboxylic acid (CID 46782362) is 1-[3-(2-methylsulfonylphenothiazin-10-yl)propyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[3-(2-methylsulfonylphenothiazin-10-yl)propyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[3-(2-methylsulfonylphenothiazin-10-yl)propyl]piperidine-4-carboxylic acid is CS(=O)(=O)c1ccc2c(c1)N(CCCN1CCC(C(=O)O)CC1)c1ccccc1S2.
What is the InChIKey of 1-[3-(2-methylsulfonylphenothiazin-10-yl)propyl]piperidine-4-carboxylic acid?
The InChIKey is PWQSSAWBTAKELO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O4S2/c1-30(27,28)17-7-8-21-19(15-17)24(18-5-2-3-6-20(18)29-21)12-4-11-23-13-9-16(10-14-23)22(25)26/h2-3,5-8,15-16H,4,9-14H2,1H3,(H,25,26).
What are the key properties of 1-[3-(2-methylsulfonylphenothiazin-10-yl)propyl]piperidine-4-carboxylic acid?
1-[3-(2-methylsulfonylphenothiazin-10-yl)propyl]piperidine-4-carboxylic acid has a molecular weight of 446.59 g/mol, XLogP of 3.88, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-methylsulfonylphenothiazin-10-yl)propyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 46782362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).