4-(2-chlorophenothiazin-10-yl)butane-1-sulfonic acid

C16H16ClNO3S2 — CID 22572547

IUPAC4-(2-chlorophenothiazin-10-yl)butane-1-sulfonic acid
SMILESO=S(=O)(O)CCCCN1c2ccccc2Sc2ccc(Cl)cc21
InChIInChI=1S/C16H16ClNO3S2/c17-12-7-8-16-14(11-12)18(9-3-4-10-23(19,20)21)13-5-1-2-6-15(13)22-16/h1-2,5-8,11H,3-4,9-10H2,(H,19,20,21)
InChIKeyLYNDVTVYYWZTSM-UHFFFAOYSA-N
MW369.90 g/mol
LogP4.61
Rot. Bonds5

About 4-(2-chlorophenothiazin-10-yl)butane-1-sulfonic acid

4-(2-chlorophenothiazin-10-yl)butane-1-sulfonic acid (PubChem CID 22572547) has the molecular formula C16H16ClNO3S2 and a molecular weight of 369.90 g/mol. Its IUPAC name is 4-(2-chlorophenothiazin-10-yl)butane-1-sulfonic acid.

Molecular Properties

Compound Name4-(2-chlorophenothiazin-10-yl)butane-1-sulfonic acid
PubChem CID22572547
Molecular FormulaC16H16ClNO3S2
Molecular Weight369.90 g/mol
Exact Mass369.03
IUPAC Name4-(2-chlorophenothiazin-10-yl)butane-1-sulfonic acid
SMILESO=S(=O)(O)CCCCN1c2ccccc2Sc2ccc(Cl)cc21
InChIInChI=1S/C16H16ClNO3S2/c17-12-7-8-16-14(11-12)18(9-3-4-10-23(19,20)21)13-5-1-2-6-15(13)22-16/h1-2,5-8,11H,3-4,9-10H2,(H,19,20,21)
InChIKeyLYNDVTVYYWZTSM-UHFFFAOYSA-N
XLogP4.61
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.90
LogP ≤ 54.61
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 4-(2-chlorophenothiazin-10-yl)butane-1-sulfonic acid?
The IUPAC name of 4-(2-chlorophenothiazin-10-yl)butane-1-sulfonic acid (CID 22572547) is 4-(2-chlorophenothiazin-10-yl)butane-1-sulfonic acid.
What is the SMILES notation for 4-(2-chlorophenothiazin-10-yl)butane-1-sulfonic acid?
The canonical SMILES for 4-(2-chlorophenothiazin-10-yl)butane-1-sulfonic acid is O=S(=O)(O)CCCCN1c2ccccc2Sc2ccc(Cl)cc21.
What is the InChIKey of 4-(2-chlorophenothiazin-10-yl)butane-1-sulfonic acid?
The InChIKey is LYNDVTVYYWZTSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClNO3S2/c17-12-7-8-16-14(11-12)18(9-3-4-10-23(19,20)21)13-5-1-2-6-15(13)22-16/h1-2,5-8,11H,3-4,9-10H2,(H,19,20,21).
What are the key properties of 4-(2-chlorophenothiazin-10-yl)butane-1-sulfonic acid?
4-(2-chlorophenothiazin-10-yl)butane-1-sulfonic acid has a molecular weight of 369.90 g/mol, XLogP of 4.61, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chlorophenothiazin-10-yl)butane-1-sulfonic acid is sourced from PubChem (CID 22572547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).