tert-butyl N-[3-(4-fluoro-2,2-dioxo-1-phenyl-2λ6,1,3-benzothiadiazol-3-yl)propyl]-N-methylcarbamate

C21H26FN3O4S — CID 69250661

IUPACtert-butyl N-[3-(4-fluoro-2,2-dioxo-1-phenyl-2λ6,1,3-benzothiadiazol-3-yl)propyl]-N-methylcarbamate
SMILESCN(CCCN1c2c(F)cccc2N(c2ccccc2)S1(=O)=O)C(=O)OC(C)(C)C
InChIInChI=1S/C21H26FN3O4S/c1-21(2,3)29-20(26)23(4)14-9-15-24-19-17(22)12-8-13-18(19)25(30(24,27)28)16-10-6-5-7-11-16/h5-8,10-13H,9,14-15H2,1-4H3
InChIKeyXKQRXFOHZUDBGU-UHFFFAOYSA-N
MW435.52 g/mol
LogP4.29
Rot. Bonds5

About tert-butyl N-[3-(4-fluoro-2,2-dioxo-1-phenyl-2λ6,1,3-benzothiadiazol-3-yl)propyl]-N-methylcarbamate

tert-butyl N-[3-(4-fluoro-2,2-dioxo-1-phenyl-2λ6,1,3-benzothiadiazol-3-yl)propyl]-N-methylcarbamate (PubChem CID 69250661) has the molecular formula C21H26FN3O4S and a molecular weight of 435.52 g/mol. Its IUPAC name is tert-butyl N-[3-(4-fluoro-2,2-dioxo-1-phenyl-2λ6,1,3-benzothiadiazol-3-yl)propyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(4-fluoro-2,2-dioxo-1-phenyl-2λ6,1,3-benzothiadiazol-3-yl)propyl]-N-methylcarbamate
PubChem CID69250661
Molecular FormulaC21H26FN3O4S
Molecular Weight435.52 g/mol
Exact Mass435.16
IUPAC Nametert-butyl N-[3-(4-fluoro-2,2-dioxo-1-phenyl-2λ6,1,3-benzothiadiazol-3-yl)propyl]-N-methylcarbamate
SMILESCN(CCCN1c2c(F)cccc2N(c2ccccc2)S1(=O)=O)C(=O)OC(C)(C)C
InChIInChI=1S/C21H26FN3O4S/c1-21(2,3)29-20(26)23(4)14-9-15-24-19-17(22)12-8-13-18(19)25(30(24,27)28)16-10-6-5-7-11-16/h5-8,10-13H,9,14-15H2,1-4H3
InChIKeyXKQRXFOHZUDBGU-UHFFFAOYSA-N
XLogP4.29
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.52
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[4-(2,2-dioxo-3-phenyl-2λ6,1,3-benzothiadiazol-1-yl)-2-oxobutyl]-N-methylcarbamate
CID 86621290
tert-butyl N-methyl-N-[2-(4-phenylpiperazin-1-yl)ethyl]carbamate
CID 176742069
tert-butyl 4-[2-[3-(2,6-difluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]ethyl]piperazine-1-carboxylate
CID 68895597
tert-butyl N-[3-[[1-(2-fluorophenyl)-2-oxopyrrolidin-3-yl]-methylamino]propyl]-N-methylcarbamate
CID 119037327
[4-(2,2-dioxo-3-phenyl-2λ6,1,3-benzothiadiazol-1-yl)-2-oxobutyl]-methylcarbamic acid
CID 68714880
4-(2,2-dioxo-3-phenyl-2λ6,1,3-benzothiadiazol-1-yl)butan-1-amine;ethane
CID 143693852
tert-butyl N-methyl-N-(4-methyl-5-oxo-5-phenylpentyl)carbamate
CID 143215309
tert-butyl N-[3-[1-(2-fluorophenyl)propylamino]propyl]-N-methylcarbamate
CID 107242068
3-[3-(2,6-difluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]propan-1-amine
CID 59757026
3-(5-chloro-2,2-dihydroxy-3-phenyl-2λ4,1,3-benzothiadiazol-1-yl)propyl-methylcarbamic acid
CID 68898691
tert-butyl N-methyl-N-[4-(2-sulfanylphenyl)butyl]carbamate
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3-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propoxy]benzoic acid
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(4-fluoro-2,2-dioxo-1-phenyl-2λ6,1,3-benzothiadiazol-3-yl)propyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[3-(4-fluoro-2,2-dioxo-1-phenyl-2λ6,1,3-benzothiadiazol-3-yl)propyl]-N-methylcarbamate (CID 69250661) is tert-butyl N-[3-(4-fluoro-2,2-dioxo-1-phenyl-2λ6,1,3-benzothiadiazol-3-yl)propyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[3-(4-fluoro-2,2-dioxo-1-phenyl-2λ6,1,3-benzothiadiazol-3-yl)propyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[3-(4-fluoro-2,2-dioxo-1-phenyl-2λ6,1,3-benzothiadiazol-3-yl)propyl]-N-methylcarbamate is CN(CCCN1c2c(F)cccc2N(c2ccccc2)S1(=O)=O)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[3-(4-fluoro-2,2-dioxo-1-phenyl-2λ6,1,3-benzothiadiazol-3-yl)propyl]-N-methylcarbamate?
The InChIKey is XKQRXFOHZUDBGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN3O4S/c1-21(2,3)29-20(26)23(4)14-9-15-24-19-17(22)12-8-13-18(19)25(30(24,27)28)16-10-6-5-7-11-16/h5-8,10-13H,9,14-15H2,1-4H3.
What are the key properties of tert-butyl N-[3-(4-fluoro-2,2-dioxo-1-phenyl-2λ6,1,3-benzothiadiazol-3-yl)propyl]-N-methylcarbamate?
tert-butyl N-[3-(4-fluoro-2,2-dioxo-1-phenyl-2λ6,1,3-benzothiadiazol-3-yl)propyl]-N-methylcarbamate has a molecular weight of 435.52 g/mol, XLogP of 4.29, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(4-fluoro-2,2-dioxo-1-phenyl-2λ6,1,3-benzothiadiazol-3-yl)propyl]-N-methylcarbamate is sourced from PubChem (CID 69250661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).