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

C24H23F3N2O3S2 — CID 139795070

IUPACN-[3-(1,2-dimethyl-5-oxophenothiazin-10-yl)propyl]-4-(trifluoromethyl)benzenesulfonamide
SMILESCc1ccc2c(c1C)N(CCCNS(=O)(=O)c1ccc(C(F)(F)F)cc1)c1ccccc1S2=O
InChIInChI=1S/C24H23F3N2O3S2/c1-16-8-13-22-23(17(16)2)29(20-6-3-4-7-21(20)33(22)30)15-5-14-28-34(31,32)19-11-9-18(10-12-19)24(25,26)27/h3-4,6-13,28H,5,14-15H2,1-2H3
InChIKeyNNMJKTKMFNQRIU-UHFFFAOYSA-N
MW508.59 g/mol
LogP5.31
Rot. Bonds6

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

N-[3-(1,2-dimethyl-5-oxophenothiazin-10-yl)propyl]-4-(trifluoromethyl)benzenesulfonamide (PubChem CID 139795070) has the molecular formula C24H23F3N2O3S2 and a molecular weight of 508.59 g/mol. Its IUPAC name is N-[3-(1,2-dimethyl-5-oxophenothiazin-10-yl)propyl]-4-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[3-(1,2-dimethyl-5-oxophenothiazin-10-yl)propyl]-4-(trifluoromethyl)benzenesulfonamide
PubChem CID139795070
Molecular FormulaC24H23F3N2O3S2
Molecular Weight508.59 g/mol
Exact Mass508.11
IUPAC NameN-[3-(1,2-dimethyl-5-oxophenothiazin-10-yl)propyl]-4-(trifluoromethyl)benzenesulfonamide
SMILESCc1ccc2c(c1C)N(CCCNS(=O)(=O)c1ccc(C(F)(F)F)cc1)c1ccccc1S2=O
InChIInChI=1S/C24H23F3N2O3S2/c1-16-8-13-22-23(17(16)2)29(20-6-3-4-7-21(20)33(22)30)15-5-14-28-34(31,32)19-11-9-18(10-12-19)24(25,26)27/h3-4,6-13,28H,5,14-15H2,1-2H3
InChIKeyNNMJKTKMFNQRIU-UHFFFAOYSA-N
XLogP5.31
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.59
LogP ≤ 55.31
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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Frequently Asked Questions

What is the IUPAC name of N-[3-(1,2-dimethyl-5-oxophenothiazin-10-yl)propyl]-4-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[3-(1,2-dimethyl-5-oxophenothiazin-10-yl)propyl]-4-(trifluoromethyl)benzenesulfonamide (CID 139795070) is N-[3-(1,2-dimethyl-5-oxophenothiazin-10-yl)propyl]-4-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[3-(1,2-dimethyl-5-oxophenothiazin-10-yl)propyl]-4-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[3-(1,2-dimethyl-5-oxophenothiazin-10-yl)propyl]-4-(trifluoromethyl)benzenesulfonamide is Cc1ccc2c(c1C)N(CCCNS(=O)(=O)c1ccc(C(F)(F)F)cc1)c1ccccc1S2=O.
What is the InChIKey of N-[3-(1,2-dimethyl-5-oxophenothiazin-10-yl)propyl]-4-(trifluoromethyl)benzenesulfonamide?
The InChIKey is NNMJKTKMFNQRIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N2O3S2/c1-16-8-13-22-23(17(16)2)29(20-6-3-4-7-21(20)33(22)30)15-5-14-28-34(31,32)19-11-9-18(10-12-19)24(25,26)27/h3-4,6-13,28H,5,14-15H2,1-2H3.
What are the key properties of N-[3-(1,2-dimethyl-5-oxophenothiazin-10-yl)propyl]-4-(trifluoromethyl)benzenesulfonamide?
N-[3-(1,2-dimethyl-5-oxophenothiazin-10-yl)propyl]-4-(trifluoromethyl)benzenesulfonamide has a molecular weight of 508.59 g/mol, XLogP of 5.31, 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-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 139795070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).