N-(2,2-dioxo-3,4-dihydro-1H-isothiochromen-4-yl)-4-ethylbenzenesulfonamide

C17H19NO4S2 — CID 154842874

IUPACN-(2,2-dioxo-3,4-dihydro-1H-isothiochromen-4-yl)-4-ethylbenzenesulfonamide
SMILESCCc1ccc(S(=O)(=O)NC2CS(=O)(=O)Cc3ccccc32)cc1
InChIInChI=1S/C17H19NO4S2/c1-2-13-7-9-15(10-8-13)24(21,22)18-17-12-23(19,20)11-14-5-3-4-6-16(14)17/h3-10,17-18H,2,11-12H2,1H3
InChIKeyUHSFHAAATLAIEY-UHFFFAOYSA-N
MW365.48 g/mol
LogP2.20
Rot. Bonds4

About N-(2,2-dioxo-3,4-dihydro-1H-isothiochromen-4-yl)-4-ethylbenzenesulfonamide

N-(2,2-dioxo-3,4-dihydro-1H-isothiochromen-4-yl)-4-ethylbenzenesulfonamide (PubChem CID 154842874) has the molecular formula C17H19NO4S2 and a molecular weight of 365.48 g/mol. Its IUPAC name is N-(2,2-dioxo-3,4-dihydro-1H-isothiochromen-4-yl)-4-ethylbenzenesulfonamide.

Molecular Properties

Compound NameN-(2,2-dioxo-3,4-dihydro-1H-isothiochromen-4-yl)-4-ethylbenzenesulfonamide
PubChem CID154842874
Molecular FormulaC17H19NO4S2
Molecular Weight365.48 g/mol
Exact Mass365.08
IUPAC NameN-(2,2-dioxo-3,4-dihydro-1H-isothiochromen-4-yl)-4-ethylbenzenesulfonamide
SMILESCCc1ccc(S(=O)(=O)NC2CS(=O)(=O)Cc3ccccc32)cc1
InChIInChI=1S/C17H19NO4S2/c1-2-13-7-9-15(10-8-13)24(21,22)18-17-12-23(19,20)11-14-5-3-4-6-16(14)17/h3-10,17-18H,2,11-12H2,1H3
InChIKeyUHSFHAAATLAIEY-UHFFFAOYSA-N
XLogP2.20
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.48
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-ethyl-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]benzenesulfonamide
CID 51642152
4-ethyl-N-(1-methylsulfonylpiperidin-4-yl)benzenesulfonamide
CID 110714982
N-[(2S)-3-amino-1-(3,5-difluorophenyl)-4-[(2,2-dioxo-3,4-dihydro-1H-isothiochromen-4-yl)amino]butan-2-yl]acetamide;N-[(2S)-3-amino-1-(3,5-difluorophenyl)-4-[(6-ethyl-2,2-dioxo-3,4-dihydro-1H-isothiochromen-4-yl)amino]butan-2-yl]acetamide
CID 161273420
4-ethyl-N-(oxolan-3-yl)benzenesulfonamide
CID 110868831
4-ethyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)benzenesulfonamide
CID 700216
N-[2-[4-[(4-ethylphenyl)sulfonylamino]piperidin-1-yl]-2-oxoethyl]benzamide
CID 108564014
4-ethyl-N-[(1-methylpiperidin-4-yl)methyl]benzenesulfonamide
CID 16887425
4-[(pyridin-2-ylmethylamino)methyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)benzenesulfonamide
CID 24896567
N-(2,3-dihydro-1H-inden-1-yl)-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide
CID 655689
4-phenoxy-N-(1,2,3,4-tetrahydronaphthalen-1-yl)benzenesulfonamide
CID 43876005
4-ethyl-N-[1-(2-fluorobenzoyl)piperidin-4-yl]benzenesulfonamide
CID 108563623
N-[(1S)-3,3-dimethyl-1,2-dihydroinden-1-yl]-4-methylbenzenesulfonamide
CID 15500178

Frequently Asked Questions

What is the IUPAC name of N-(2,2-dioxo-3,4-dihydro-1H-isothiochromen-4-yl)-4-ethylbenzenesulfonamide?
The IUPAC name of N-(2,2-dioxo-3,4-dihydro-1H-isothiochromen-4-yl)-4-ethylbenzenesulfonamide (CID 154842874) is N-(2,2-dioxo-3,4-dihydro-1H-isothiochromen-4-yl)-4-ethylbenzenesulfonamide.
What is the SMILES notation for N-(2,2-dioxo-3,4-dihydro-1H-isothiochromen-4-yl)-4-ethylbenzenesulfonamide?
The canonical SMILES for N-(2,2-dioxo-3,4-dihydro-1H-isothiochromen-4-yl)-4-ethylbenzenesulfonamide is CCc1ccc(S(=O)(=O)NC2CS(=O)(=O)Cc3ccccc32)cc1.
What is the InChIKey of N-(2,2-dioxo-3,4-dihydro-1H-isothiochromen-4-yl)-4-ethylbenzenesulfonamide?
The InChIKey is UHSFHAAATLAIEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO4S2/c1-2-13-7-9-15(10-8-13)24(21,22)18-17-12-23(19,20)11-14-5-3-4-6-16(14)17/h3-10,17-18H,2,11-12H2,1H3.
What are the key properties of N-(2,2-dioxo-3,4-dihydro-1H-isothiochromen-4-yl)-4-ethylbenzenesulfonamide?
N-(2,2-dioxo-3,4-dihydro-1H-isothiochromen-4-yl)-4-ethylbenzenesulfonamide has a molecular weight of 365.48 g/mol, XLogP of 2.20, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-dioxo-3,4-dihydro-1H-isothiochromen-4-yl)-4-ethylbenzenesulfonamide is sourced from PubChem (CID 154842874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).