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

C25H25N3O3S2 — CID 139795074

IUPAC2-cyano-N-[3-(1,2-dimethyl-5-oxophenothiazin-10-yl)propyl]-N-methylbenzenesulfonamide
SMILESCc1ccc2c(c1C)N(CCCN(C)S(=O)(=O)c1ccccc1C#N)c1ccccc1S2=O
InChIInChI=1S/C25H25N3O3S2/c1-18-13-14-23-25(19(18)2)28(21-10-5-6-11-22(21)32(23)29)16-8-15-27(3)33(30,31)24-12-7-4-9-20(24)17-26/h4-7,9-14H,8,15-16H2,1-3H3
InChIKeyRCQLRYTVOHIISV-UHFFFAOYSA-N
MW479.63 g/mol
LogP4.50
Rot. Bonds6

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

2-cyano-N-[3-(1,2-dimethyl-5-oxophenothiazin-10-yl)propyl]-N-methylbenzenesulfonamide (PubChem CID 139795074) has the molecular formula C25H25N3O3S2 and a molecular weight of 479.63 g/mol. Its IUPAC name is 2-cyano-N-[3-(1,2-dimethyl-5-oxophenothiazin-10-yl)propyl]-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name2-cyano-N-[3-(1,2-dimethyl-5-oxophenothiazin-10-yl)propyl]-N-methylbenzenesulfonamide
PubChem CID139795074
Molecular FormulaC25H25N3O3S2
Molecular Weight479.63 g/mol
Exact Mass479.13
IUPAC Name2-cyano-N-[3-(1,2-dimethyl-5-oxophenothiazin-10-yl)propyl]-N-methylbenzenesulfonamide
SMILESCc1ccc2c(c1C)N(CCCN(C)S(=O)(=O)c1ccccc1C#N)c1ccccc1S2=O
InChIInChI=1S/C25H25N3O3S2/c1-18-13-14-23-25(19(18)2)28(21-10-5-6-11-22(21)32(23)29)16-8-15-27(3)33(30,31)24-12-7-4-9-20(24)17-26/h4-7,9-14H,8,15-16H2,1-3H3
InChIKeyRCQLRYTVOHIISV-UHFFFAOYSA-N
XLogP4.50
TPSA81.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.63
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-[3-(1,2-dimethyl-5-oxophenothiazin-10-yl)propyl]-N-methylbenzenesulfonamide?
The IUPAC name of 2-cyano-N-[3-(1,2-dimethyl-5-oxophenothiazin-10-yl)propyl]-N-methylbenzenesulfonamide (CID 139795074) is 2-cyano-N-[3-(1,2-dimethyl-5-oxophenothiazin-10-yl)propyl]-N-methylbenzenesulfonamide.
What is the SMILES notation for 2-cyano-N-[3-(1,2-dimethyl-5-oxophenothiazin-10-yl)propyl]-N-methylbenzenesulfonamide?
The canonical SMILES for 2-cyano-N-[3-(1,2-dimethyl-5-oxophenothiazin-10-yl)propyl]-N-methylbenzenesulfonamide is Cc1ccc2c(c1C)N(CCCN(C)S(=O)(=O)c1ccccc1C#N)c1ccccc1S2=O.
What is the InChIKey of 2-cyano-N-[3-(1,2-dimethyl-5-oxophenothiazin-10-yl)propyl]-N-methylbenzenesulfonamide?
The InChIKey is RCQLRYTVOHIISV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O3S2/c1-18-13-14-23-25(19(18)2)28(21-10-5-6-11-22(21)32(23)29)16-8-15-27(3)33(30,31)24-12-7-4-9-20(24)17-26/h4-7,9-14H,8,15-16H2,1-3H3.
What are the key properties of 2-cyano-N-[3-(1,2-dimethyl-5-oxophenothiazin-10-yl)propyl]-N-methylbenzenesulfonamide?
2-cyano-N-[3-(1,2-dimethyl-5-oxophenothiazin-10-yl)propyl]-N-methylbenzenesulfonamide has a molecular weight of 479.63 g/mol, XLogP of 4.50, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-[3-(1,2-dimethyl-5-oxophenothiazin-10-yl)propyl]-N-methylbenzenesulfonamide is sourced from PubChem (CID 139795074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).