N-[3-(1,2-dimethyl-5-oxophenothiazin-10-yl)propyl]-4-fluorobenzenesulfonamide

C23H23FN2O3S2 — CID 139795073

IUPACN-[3-(1,2-dimethyl-5-oxophenothiazin-10-yl)propyl]-4-fluorobenzenesulfonamide
SMILESCc1ccc2c(c1C)N(CCCNS(=O)(=O)c1ccc(F)cc1)c1ccccc1S2=O
InChIInChI=1S/C23H23FN2O3S2/c1-16-8-13-22-23(17(16)2)26(20-6-3-4-7-21(20)30(22)27)15-5-14-25-31(28,29)19-11-9-18(24)10-12-19/h3-4,6-13,25H,5,14-15H2,1-2H3
InChIKeyJZOZANJBLCOVHI-UHFFFAOYSA-N
MW458.58 g/mol
LogP4.43
Rot. Bonds6

About N-[3-(1,2-dimethyl-5-oxophenothiazin-10-yl)propyl]-4-fluorobenzenesulfonamide

N-[3-(1,2-dimethyl-5-oxophenothiazin-10-yl)propyl]-4-fluorobenzenesulfonamide (PubChem CID 139795073) has the molecular formula C23H23FN2O3S2 and a molecular weight of 458.58 g/mol. Its IUPAC name is N-[3-(1,2-dimethyl-5-oxophenothiazin-10-yl)propyl]-4-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[3-(1,2-dimethyl-5-oxophenothiazin-10-yl)propyl]-4-fluorobenzenesulfonamide
PubChem CID139795073
Molecular FormulaC23H23FN2O3S2
Molecular Weight458.58 g/mol
Exact Mass458.11
IUPAC NameN-[3-(1,2-dimethyl-5-oxophenothiazin-10-yl)propyl]-4-fluorobenzenesulfonamide
SMILESCc1ccc2c(c1C)N(CCCNS(=O)(=O)c1ccc(F)cc1)c1ccccc1S2=O
InChIInChI=1S/C23H23FN2O3S2/c1-16-8-13-22-23(17(16)2)26(20-6-3-4-7-21(20)30(22)27)15-5-14-25-31(28,29)19-11-9-18(24)10-12-19/h3-4,6-13,25H,5,14-15H2,1-2H3
InChIKeyJZOZANJBLCOVHI-UHFFFAOYSA-N
XLogP4.43
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.58
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-3-(1,2-dimethyl-5-oxophenothiazin-10-yl)propan-1-amine
CID 12052197
1-[3-(1,2-dimethyl-5-oxophenothiazin-10-yl)propyl]-1,2,4-triazol-3-amine
CID 18334412
methyl 10-[3-(benzylamino)propyl]-8,9-dimethyl-5-oxophenothiazine-4-carboxylate
CID 18334608
4-fluoro-N-(3-methylsulfonylpropyl)benzenesulfonamide
CID 47298915
4-fluoro-N-(4-phenylbutyl)benzenesulfonamide
CID 3765011
2-[[2-(1,2-dimethyl-5-oxophenothiazin-10-yl)ethyl-methylamino]methyl]-6-(hydroxymethyl)phenol
CID 18334454
N-[3-(ethylamino)propyl]-4-fluorobenzenesulfonamide
CID 43606529
N-(3-cyanopropyl)-4-fluorobenzenesulfonamide
CID 62668481
N-[3-(4-fluorophenoxy)propyl]benzenesulfonamide
CID 110288244
4-fluoro-N-[2-[methyl(propan-2-yl)amino]ethyl]benzenesulfonamide
CID 62640402
4-fluoro-N-(2-indol-1-ylethyl)benzenesulfonamide
CID 4625387
4-fluoro-N-(2-methylsulfinylethyl)benzenesulfonamide
CID 115631989

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,2-dimethyl-5-oxophenothiazin-10-yl)propyl]-4-fluorobenzenesulfonamide?
The IUPAC name of N-[3-(1,2-dimethyl-5-oxophenothiazin-10-yl)propyl]-4-fluorobenzenesulfonamide (CID 139795073) is N-[3-(1,2-dimethyl-5-oxophenothiazin-10-yl)propyl]-4-fluorobenzenesulfonamide.
What is the SMILES notation for N-[3-(1,2-dimethyl-5-oxophenothiazin-10-yl)propyl]-4-fluorobenzenesulfonamide?
The canonical SMILES for N-[3-(1,2-dimethyl-5-oxophenothiazin-10-yl)propyl]-4-fluorobenzenesulfonamide is Cc1ccc2c(c1C)N(CCCNS(=O)(=O)c1ccc(F)cc1)c1ccccc1S2=O.
What is the InChIKey of N-[3-(1,2-dimethyl-5-oxophenothiazin-10-yl)propyl]-4-fluorobenzenesulfonamide?
The InChIKey is JZOZANJBLCOVHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN2O3S2/c1-16-8-13-22-23(17(16)2)26(20-6-3-4-7-21(20)30(22)27)15-5-14-25-31(28,29)19-11-9-18(24)10-12-19/h3-4,6-13,25H,5,14-15H2,1-2H3.
What are the key properties of N-[3-(1,2-dimethyl-5-oxophenothiazin-10-yl)propyl]-4-fluorobenzenesulfonamide?
N-[3-(1,2-dimethyl-5-oxophenothiazin-10-yl)propyl]-4-fluorobenzenesulfonamide has a molecular weight of 458.58 g/mol, XLogP of 4.43, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,2-dimethyl-5-oxophenothiazin-10-yl)propyl]-4-fluorobenzenesulfonamide is sourced from PubChem (CID 139795073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).