5-(2-chlorophenothiazin-10-yl)pentane-1-sulfonic acid

C17H18ClNO3S2 — CID 131953891

IUPAC5-(2-chlorophenothiazin-10-yl)pentane-1-sulfonic acid
SMILESO=S(=O)(O)CCCCCN1c2ccccc2Sc2ccc(Cl)cc21
InChIInChI=1S/C17H18ClNO3S2/c18-13-8-9-17-15(12-13)19(10-4-1-5-11-24(20,21)22)14-6-2-3-7-16(14)23-17/h2-3,6-9,12H,1,4-5,10-11H2,(H,20,21,22)
InChIKeyFKUGMGRFWHLRJB-UHFFFAOYSA-N
MW383.92 g/mol
LogP5.00
Rot. Bonds6

About 5-(2-chlorophenothiazin-10-yl)pentane-1-sulfonic acid

5-(2-chlorophenothiazin-10-yl)pentane-1-sulfonic acid (PubChem CID 131953891) has the molecular formula C17H18ClNO3S2 and a molecular weight of 383.92 g/mol. Its IUPAC name is 5-(2-chlorophenothiazin-10-yl)pentane-1-sulfonic acid.

Molecular Properties

Compound Name5-(2-chlorophenothiazin-10-yl)pentane-1-sulfonic acid
PubChem CID131953891
Molecular FormulaC17H18ClNO3S2
Molecular Weight383.92 g/mol
Exact Mass383.04
IUPAC Name5-(2-chlorophenothiazin-10-yl)pentane-1-sulfonic acid
SMILESO=S(=O)(O)CCCCCN1c2ccccc2Sc2ccc(Cl)cc21
InChIInChI=1S/C17H18ClNO3S2/c18-13-8-9-17-15(12-13)19(10-4-1-5-11-24(20,21)22)14-6-2-3-7-16(14)23-17/h2-3,6-9,12H,1,4-5,10-11H2,(H,20,21,22)
InChIKeyFKUGMGRFWHLRJB-UHFFFAOYSA-N
XLogP5.00
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.92
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(2-chlorophenothiazin-10-yl)pentane-1-sulfonic acid?
The IUPAC name of 5-(2-chlorophenothiazin-10-yl)pentane-1-sulfonic acid (CID 131953891) is 5-(2-chlorophenothiazin-10-yl)pentane-1-sulfonic acid.
What is the SMILES notation for 5-(2-chlorophenothiazin-10-yl)pentane-1-sulfonic acid?
The canonical SMILES for 5-(2-chlorophenothiazin-10-yl)pentane-1-sulfonic acid is O=S(=O)(O)CCCCCN1c2ccccc2Sc2ccc(Cl)cc21.
What is the InChIKey of 5-(2-chlorophenothiazin-10-yl)pentane-1-sulfonic acid?
The InChIKey is FKUGMGRFWHLRJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClNO3S2/c18-13-8-9-17-15(12-13)19(10-4-1-5-11-24(20,21)22)14-6-2-3-7-16(14)23-17/h2-3,6-9,12H,1,4-5,10-11H2,(H,20,21,22).
What are the key properties of 5-(2-chlorophenothiazin-10-yl)pentane-1-sulfonic acid?
5-(2-chlorophenothiazin-10-yl)pentane-1-sulfonic acid has a molecular weight of 383.92 g/mol, XLogP of 5.00, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chlorophenothiazin-10-yl)pentane-1-sulfonic acid is sourced from PubChem (CID 131953891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).