10-[3-(4-butylpiperazin-1-yl)propyl]-N,N-dimethylphenothiazine-2-sulfonamide

C25H36N4O2S2 — CID 90928542

IUPAC10-[3-(4-butylpiperazin-1-yl)propyl]-N,N-dimethylphenothiazine-2-sulfonamide
SMILESCCCCN1CCN(CCCN2c3ccccc3Sc3ccc(S(=O)(=O)N(C)C)cc32)CC1
InChIInChI=1S/C25H36N4O2S2/c1-4-5-13-27-16-18-28(19-17-27)14-8-15-29-22-9-6-7-10-24(22)32-25-12-11-21(20-23(25)29)33(30,31)26(2)3/h6-7,9-12,20H,4-5,8,13-19H2,1-3H3
InChIKeyFAJDULHVCJLBIU-UHFFFAOYSA-N
MW488.72 g/mol
LogP4.35
Rot. Bonds9

About 10-[3-(4-butylpiperazin-1-yl)propyl]-N,N-dimethylphenothiazine-2-sulfonamide

10-[3-(4-butylpiperazin-1-yl)propyl]-N,N-dimethylphenothiazine-2-sulfonamide (PubChem CID 90928542) has the molecular formula C25H36N4O2S2 and a molecular weight of 488.72 g/mol. Its IUPAC name is 10-[3-(4-butylpiperazin-1-yl)propyl]-N,N-dimethylphenothiazine-2-sulfonamide.

Molecular Properties

Compound Name10-[3-(4-butylpiperazin-1-yl)propyl]-N,N-dimethylphenothiazine-2-sulfonamide
PubChem CID90928542
Molecular FormulaC25H36N4O2S2
Molecular Weight488.72 g/mol
Exact Mass488.23
IUPAC Name10-[3-(4-butylpiperazin-1-yl)propyl]-N,N-dimethylphenothiazine-2-sulfonamide
SMILESCCCCN1CCN(CCCN2c3ccccc3Sc3ccc(S(=O)(=O)N(C)C)cc32)CC1
InChIInChI=1S/C25H36N4O2S2/c1-4-5-13-27-16-18-28(19-17-27)14-8-15-29-22-9-6-7-10-24(22)32-25-12-11-21(20-23(25)29)33(30,31)26(2)3/h6-7,9-12,20H,4-5,8,13-19H2,1-3H3
InChIKeyFAJDULHVCJLBIU-UHFFFAOYSA-N
XLogP4.35
TPSA47.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.72
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N,N-dimethyl-10-[3-[4-(trideuteriomethyl)piperazin-1-yl]propyl]phenothiazine-2-sulfonamide
CID 71752527
N-[2-[4-[3-[2-(dimethylsulfamoyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethyl]acetamide
CID 25010511
decanoic acid;10-[3-[4-(2-hydroxyethyl)piperidin-1-yl]propyl]-N,N-dimethylphenothiazine-2-sulfonamide
CID 70091154
2-amino-N-[2-[4-[3-[2-(dimethylamino-methylidene-oxo-λ6-sulfanyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethyl]acetamide
CID 143928773
2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethanol;pentanoate
CID 131740566
10-[3-(4-propylpiperazin-1-yl)propyl]-2-(trifluoromethyl)phenothiazine
CID 58645990
10-butylphenothiazine;propane
CID 177020956
2-[4-[3-(2-methylphenothiazin-10-yl)propyl]piperazin-1-yl]ethanol
CID 67474879
10-butylphenothiazine;hydrate;tetrahydroiodide
CID 173485866
4-(dimethylsulfamoyl)-N-(3-phenothiazin-10-ylpropyl)benzamide
CID 55652135
3-(dimethylsulfamoyl)-N-(3-phenothiazin-10-ylpropyl)benzamide
CID 55621722
10-[3-[4-(2-butoxyethyl)piperazin-1-yl]propyl]-2-(trifluoromethyl)phenothiazine;hydrochloride
CID 54600907

Frequently Asked Questions

What is the IUPAC name of 10-[3-(4-butylpiperazin-1-yl)propyl]-N,N-dimethylphenothiazine-2-sulfonamide?
The IUPAC name of 10-[3-(4-butylpiperazin-1-yl)propyl]-N,N-dimethylphenothiazine-2-sulfonamide (CID 90928542) is 10-[3-(4-butylpiperazin-1-yl)propyl]-N,N-dimethylphenothiazine-2-sulfonamide.
What is the SMILES notation for 10-[3-(4-butylpiperazin-1-yl)propyl]-N,N-dimethylphenothiazine-2-sulfonamide?
The canonical SMILES for 10-[3-(4-butylpiperazin-1-yl)propyl]-N,N-dimethylphenothiazine-2-sulfonamide is CCCCN1CCN(CCCN2c3ccccc3Sc3ccc(S(=O)(=O)N(C)C)cc32)CC1.
What is the InChIKey of 10-[3-(4-butylpiperazin-1-yl)propyl]-N,N-dimethylphenothiazine-2-sulfonamide?
The InChIKey is FAJDULHVCJLBIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N4O2S2/c1-4-5-13-27-16-18-28(19-17-27)14-8-15-29-22-9-6-7-10-24(22)32-25-12-11-21(20-23(25)29)33(30,31)26(2)3/h6-7,9-12,20H,4-5,8,13-19H2,1-3H3.
What are the key properties of 10-[3-(4-butylpiperazin-1-yl)propyl]-N,N-dimethylphenothiazine-2-sulfonamide?
10-[3-(4-butylpiperazin-1-yl)propyl]-N,N-dimethylphenothiazine-2-sulfonamide has a molecular weight of 488.72 g/mol, XLogP of 4.35, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[3-(4-butylpiperazin-1-yl)propyl]-N,N-dimethylphenothiazine-2-sulfonamide is sourced from PubChem (CID 90928542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).