N-[(3,4-dimethoxyphenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-4-fluorobenzenesulfonamide

C19H22FNO6S2 — CID 46300366

IUPACN-[(3,4-dimethoxyphenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-4-fluorobenzenesulfonamide
SMILESCOc1ccc(CN(C2CCS(=O)(=O)C2)S(=O)(=O)c2ccc(F)cc2)cc1OC
InChIInChI=1S/C19H22FNO6S2/c1-26-18-8-3-14(11-19(18)27-2)12-21(16-9-10-28(22,23)13-16)29(24,25)17-6-4-15(20)5-7-17/h3-8,11,16H,9-10,12-13H2,1-2H3
InChIKeyUZHNKKMTNNAXGU-UHFFFAOYSA-N
MW443.52 g/mol
LogP2.22
Rot. Bonds7

About N-[(3,4-dimethoxyphenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-4-fluorobenzenesulfonamide

N-[(3,4-dimethoxyphenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-4-fluorobenzenesulfonamide (PubChem CID 46300366) has the molecular formula C19H22FNO6S2 and a molecular weight of 443.52 g/mol. Its IUPAC name is N-[(3,4-dimethoxyphenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-4-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[(3,4-dimethoxyphenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-4-fluorobenzenesulfonamide
PubChem CID46300366
Molecular FormulaC19H22FNO6S2
Molecular Weight443.52 g/mol
Exact Mass443.09
IUPAC NameN-[(3,4-dimethoxyphenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-4-fluorobenzenesulfonamide
SMILESCOc1ccc(CN(C2CCS(=O)(=O)C2)S(=O)(=O)c2ccc(F)cc2)cc1OC
InChIInChI=1S/C19H22FNO6S2/c1-26-18-8-3-14(11-19(18)27-2)12-21(16-9-10-28(22,23)13-16)29(24,25)17-6-4-15(20)5-7-17/h3-8,11,16H,9-10,12-13H2,1-2H3
InChIKeyUZHNKKMTNNAXGU-UHFFFAOYSA-N
XLogP2.22
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.52
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,1-dioxothiolan-3-yl)-N-[(3-methoxyphenyl)methyl]-4-methylbenzenesulfonamide
CID 46300359
N-[(3R)-1,1-dioxothiolan-3-yl]-3,4-dimethoxy-N-methylbenzenesulfonamide
CID 1251787
N-[(3,4-dimethoxyphenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2-fluorobenzamide
CID 7123351
N-[5-[cyclopropyl-[(4-fluorophenyl)methyl]sulfamoyl]-2-methoxyphenyl]acetamide
CID 26531285
N-[(3,4-dimethoxyphenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-3-methylbutanamide
CID 3360229
2-[[(3R)-1,1-dioxothiolan-3-yl]-(4-methoxyphenyl)sulfonylamino]acetic acid
CID 129360384
N-cyclopentyl-N-[(3,4-dimethoxyphenyl)methyl]-4-(tetrazol-1-yl)benzenesulfonamide
CID 654569
N-[(3-bromo-4-methoxyphenyl)methyl]-N-methyl-1,1-dioxothiolan-3-amine
CID 60669797
4-tert-butyl-N-(1,1-dioxothiolan-3-yl)-N-[(4-methoxyphenyl)methyl]-2,6-dimethylbenzenesulfonamide
CID 55366851
methyl 4-[cyclopropyl-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]sulfamoyl]benzoate
CID 26540361
N-[5-[[(3R)-1,1-dioxothiolan-3-yl]-propylsulfamoyl]-2-methoxyphenyl]acetamide
CID 8797616
N-cyclopropyl-N-(1,1-dioxothiolan-3-yl)-4-methoxy-3-methylbenzenesulfonamide
CID 75905616

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-4-fluorobenzenesulfonamide?
The IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-4-fluorobenzenesulfonamide (CID 46300366) is N-[(3,4-dimethoxyphenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-4-fluorobenzenesulfonamide.
What is the SMILES notation for N-[(3,4-dimethoxyphenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-4-fluorobenzenesulfonamide?
The canonical SMILES for N-[(3,4-dimethoxyphenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-4-fluorobenzenesulfonamide is COc1ccc(CN(C2CCS(=O)(=O)C2)S(=O)(=O)c2ccc(F)cc2)cc1OC.
What is the InChIKey of N-[(3,4-dimethoxyphenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-4-fluorobenzenesulfonamide?
The InChIKey is UZHNKKMTNNAXGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FNO6S2/c1-26-18-8-3-14(11-19(18)27-2)12-21(16-9-10-28(22,23)13-16)29(24,25)17-6-4-15(20)5-7-17/h3-8,11,16H,9-10,12-13H2,1-2H3.
What are the key properties of N-[(3,4-dimethoxyphenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-4-fluorobenzenesulfonamide?
N-[(3,4-dimethoxyphenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-4-fluorobenzenesulfonamide has a molecular weight of 443.52 g/mol, XLogP of 2.22, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dimethoxyphenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-4-fluorobenzenesulfonamide is sourced from PubChem (CID 46300366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).