N-(3-methyl-1,1-dioxo-1-benzothiophen-2-yl)-N-(3,3,3-trifluoropropyl)benzenesulfonamide

C18H16F3NO4S2 — CID 66907507

IUPACN-(3-methyl-1,1-dioxo-1-benzothiophen-2-yl)-N-(3,3,3-trifluoropropyl)benzenesulfonamide
SMILESCC1=C(N(CCC(F)(F)F)S(=O)(=O)c2ccccc2)S(=O)(=O)c2ccccc21
InChIInChI=1S/C18H16F3NO4S2/c1-13-15-9-5-6-10-16(15)27(23,24)17(13)22(12-11-18(19,20)21)28(25,26)14-7-3-2-4-8-14/h2-10H,11-12H2,1H3
InChIKeySXICNSYMPFOIFR-UHFFFAOYSA-N
MW431.46 g/mol
LogP3.81
Rot. Bonds5

About N-(3-methyl-1,1-dioxo-1-benzothiophen-2-yl)-N-(3,3,3-trifluoropropyl)benzenesulfonamide

N-(3-methyl-1,1-dioxo-1-benzothiophen-2-yl)-N-(3,3,3-trifluoropropyl)benzenesulfonamide (PubChem CID 66907507) has the molecular formula C18H16F3NO4S2 and a molecular weight of 431.46 g/mol. Its IUPAC name is N-(3-methyl-1,1-dioxo-1-benzothiophen-2-yl)-N-(3,3,3-trifluoropropyl)benzenesulfonamide.

Molecular Properties

Compound NameN-(3-methyl-1,1-dioxo-1-benzothiophen-2-yl)-N-(3,3,3-trifluoropropyl)benzenesulfonamide
PubChem CID66907507
Molecular FormulaC18H16F3NO4S2
Molecular Weight431.46 g/mol
Exact Mass431.05
IUPAC NameN-(3-methyl-1,1-dioxo-1-benzothiophen-2-yl)-N-(3,3,3-trifluoropropyl)benzenesulfonamide
SMILESCC1=C(N(CCC(F)(F)F)S(=O)(=O)c2ccccc2)S(=O)(=O)c2ccccc21
InChIInChI=1S/C18H16F3NO4S2/c1-13-15-9-5-6-10-16(15)27(23,24)17(13)22(12-11-18(19,20)21)28(25,26)14-7-3-2-4-8-14/h2-10H,11-12H2,1H3
InChIKeySXICNSYMPFOIFR-UHFFFAOYSA-N
XLogP3.81
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.46
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(3-methyl-1,1-dioxo-1-benzothiophen-2-yl)-N-(3,3,3-trifluoropropyl)benzenesulfonamide?
The IUPAC name of N-(3-methyl-1,1-dioxo-1-benzothiophen-2-yl)-N-(3,3,3-trifluoropropyl)benzenesulfonamide (CID 66907507) is N-(3-methyl-1,1-dioxo-1-benzothiophen-2-yl)-N-(3,3,3-trifluoropropyl)benzenesulfonamide.
What is the SMILES notation for N-(3-methyl-1,1-dioxo-1-benzothiophen-2-yl)-N-(3,3,3-trifluoropropyl)benzenesulfonamide?
The canonical SMILES for N-(3-methyl-1,1-dioxo-1-benzothiophen-2-yl)-N-(3,3,3-trifluoropropyl)benzenesulfonamide is CC1=C(N(CCC(F)(F)F)S(=O)(=O)c2ccccc2)S(=O)(=O)c2ccccc21.
What is the InChIKey of N-(3-methyl-1,1-dioxo-1-benzothiophen-2-yl)-N-(3,3,3-trifluoropropyl)benzenesulfonamide?
The InChIKey is SXICNSYMPFOIFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3NO4S2/c1-13-15-9-5-6-10-16(15)27(23,24)17(13)22(12-11-18(19,20)21)28(25,26)14-7-3-2-4-8-14/h2-10H,11-12H2,1H3.
What are the key properties of N-(3-methyl-1,1-dioxo-1-benzothiophen-2-yl)-N-(3,3,3-trifluoropropyl)benzenesulfonamide?
N-(3-methyl-1,1-dioxo-1-benzothiophen-2-yl)-N-(3,3,3-trifluoropropyl)benzenesulfonamide has a molecular weight of 431.46 g/mol, XLogP of 3.81, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methyl-1,1-dioxo-1-benzothiophen-2-yl)-N-(3,3,3-trifluoropropyl)benzenesulfonamide is sourced from PubChem (CID 66907507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).