4-[2-[4-[(2,6-difluorophenyl)methyl]-1,1-dioxo-1,2,4-thiadiazinan-2-yl]ethyl]benzenesulfonamide

C18H21F2N3O4S2 — CID 164615399

IUPAC4-[2-[4-[(2,6-difluorophenyl)methyl]-1,1-dioxo-1,2,4-thiadiazinan-2-yl]ethyl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(CCN2CN(Cc3c(F)cccc3F)CCS2(=O)=O)cc1
InChIInChI=1S/C18H21F2N3O4S2/c19-17-2-1-3-18(20)16(17)12-22-10-11-28(24,25)23(13-22)9-8-14-4-6-15(7-5-14)29(21,26)27/h1-7H,8-13H2,(H2,21,26,27)
InChIKeyMXCKSTKBOWBBRZ-UHFFFAOYSA-N
MW445.51 g/mol
LogP1.26
Rot. Bonds6

About 4-[2-[4-[(2,6-difluorophenyl)methyl]-1,1-dioxo-1,2,4-thiadiazinan-2-yl]ethyl]benzenesulfonamide

4-[2-[4-[(2,6-difluorophenyl)methyl]-1,1-dioxo-1,2,4-thiadiazinan-2-yl]ethyl]benzenesulfonamide (PubChem CID 164615399) has the molecular formula C18H21F2N3O4S2 and a molecular weight of 445.51 g/mol. Its IUPAC name is 4-[2-[4-[(2,6-difluorophenyl)methyl]-1,1-dioxo-1,2,4-thiadiazinan-2-yl]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[2-[4-[(2,6-difluorophenyl)methyl]-1,1-dioxo-1,2,4-thiadiazinan-2-yl]ethyl]benzenesulfonamide
PubChem CID164615399
Molecular FormulaC18H21F2N3O4S2
Molecular Weight445.51 g/mol
Exact Mass445.09
IUPAC Name4-[2-[4-[(2,6-difluorophenyl)methyl]-1,1-dioxo-1,2,4-thiadiazinan-2-yl]ethyl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(CCN2CN(Cc3c(F)cccc3F)CCS2(=O)=O)cc1
InChIInChI=1S/C18H21F2N3O4S2/c19-17-2-1-3-18(20)16(17)12-22-10-11-28(24,25)23(13-22)9-8-14-4-6-15(7-5-14)29(21,26)27/h1-7H,8-13H2,(H2,21,26,27)
InChIKeyMXCKSTKBOWBBRZ-UHFFFAOYSA-N
XLogP1.26
TPSA100.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.51
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[2-[4-[(2,6-difluorophenyl)methyl]-1,1-dioxo-1,2,4-thiadiazinan-2-yl]ethyl]benzenesulfonamide with MolForge

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Related Compounds

4-[2-[4-[(4-Methylphenyl)methyl]-1,1-bis(oxidanylidene)-1,2,4-thiadiazinan-2-yl]ethyl]benzenesulfonamide
CID 157010568
1-(3-Fluorobenzyl)-4-[(4-methylphenyl)sulfonyl]piperazine
CID 764400
1-[(4-Methylphenyl)sulfonyl]-3-(methylsulfonyl)-2-phenylimidazolidine
CID 3680094
N-benzyl-N-methyl-4-(piperidin-1-ylmethyl)benzenesulfonamide
CID 51031036
N-Isobutyl-4-(1-methanesulfonyl-piperidin-4-ylidenemethyl)-N-(2-trifluoromethyl-benzyl)-benzenesulfonamide
CID 86721898
1-[4-(3-Benzyl-tetrahydro-pyrimidine-1-sulfonyl)-benzenesulfonyl]-azepane
CID 645963
4-(3-Benzyl-tetrahydro-pyrimidine-1-sulfonyl)-N-isobutyl-benzenesulfonamide
CID 654561
N-(1-benzylpiperidin-4-yl)-3,4-difluorobenzene-1-sulfonamide
CID 2384883
N-benzyl-4-(4-fluorobenzenesulfonyl)piperazine-1-carbothioamide
CID 2442071
N-benzyl-4-(2,3,4-trifluorophenyl)sulfonylpiperazine-1-carbothioamide
CID 2442236
N-(2-fluorobenzyl)-4-methyl-N-tosylpiperazine-1-carboxamide
CID 7388134
9-Benzyl-1-(4-fluorophenyl)sulfonyl-3-methylidene-5-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododecane;hydrochloride
CID 127027888

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[(2,6-difluorophenyl)methyl]-1,1-dioxo-1,2,4-thiadiazinan-2-yl]ethyl]benzenesulfonamide?
The IUPAC name of 4-[2-[4-[(2,6-difluorophenyl)methyl]-1,1-dioxo-1,2,4-thiadiazinan-2-yl]ethyl]benzenesulfonamide (CID 164615399) is 4-[2-[4-[(2,6-difluorophenyl)methyl]-1,1-dioxo-1,2,4-thiadiazinan-2-yl]ethyl]benzenesulfonamide.
What is the SMILES notation for 4-[2-[4-[(2,6-difluorophenyl)methyl]-1,1-dioxo-1,2,4-thiadiazinan-2-yl]ethyl]benzenesulfonamide?
The canonical SMILES for 4-[2-[4-[(2,6-difluorophenyl)methyl]-1,1-dioxo-1,2,4-thiadiazinan-2-yl]ethyl]benzenesulfonamide is NS(=O)(=O)c1ccc(CCN2CN(Cc3c(F)cccc3F)CCS2(=O)=O)cc1.
What is the InChIKey of 4-[2-[4-[(2,6-difluorophenyl)methyl]-1,1-dioxo-1,2,4-thiadiazinan-2-yl]ethyl]benzenesulfonamide?
The InChIKey is MXCKSTKBOWBBRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F2N3O4S2/c19-17-2-1-3-18(20)16(17)12-22-10-11-28(24,25)23(13-22)9-8-14-4-6-15(7-5-14)29(21,26)27/h1-7H,8-13H2,(H2,21,26,27).
What are the key properties of 4-[2-[4-[(2,6-difluorophenyl)methyl]-1,1-dioxo-1,2,4-thiadiazinan-2-yl]ethyl]benzenesulfonamide?
4-[2-[4-[(2,6-difluorophenyl)methyl]-1,1-dioxo-1,2,4-thiadiazinan-2-yl]ethyl]benzenesulfonamide has a molecular weight of 445.51 g/mol, XLogP of 1.26, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[(2,6-difluorophenyl)methyl]-1,1-dioxo-1,2,4-thiadiazinan-2-yl]ethyl]benzenesulfonamide is sourced from PubChem (CID 164615399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).