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

C22H27N3O5S — CID 86621290

IUPACtert-butyl N-[4-(2,2-dioxo-3-phenyl-2λ6,1,3-benzothiadiazol-1-yl)-2-oxobutyl]-N-methylcarbamate
SMILESCN(CC(=O)CCN1c2ccccc2N(c2ccccc2)S1(=O)=O)C(=O)OC(C)(C)C
InChIInChI=1S/C22H27N3O5S/c1-22(2,3)30-21(27)23(4)16-18(26)14-15-24-19-12-8-9-13-20(19)25(31(24,28)29)17-10-6-5-7-11-17/h5-13H,14-16H2,1-4H3
InChIKeyARYVNZQRZCGPTI-UHFFFAOYSA-N
MW445.54 g/mol
LogP3.72
Rot. Bonds6

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

tert-butyl N-[4-(2,2-dioxo-3-phenyl-2λ6,1,3-benzothiadiazol-1-yl)-2-oxobutyl]-N-methylcarbamate (PubChem CID 86621290) has the molecular formula C22H27N3O5S and a molecular weight of 445.54 g/mol. Its IUPAC name is tert-butyl N-[4-(2,2-dioxo-3-phenyl-2λ6,1,3-benzothiadiazol-1-yl)-2-oxobutyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(2,2-dioxo-3-phenyl-2λ6,1,3-benzothiadiazol-1-yl)-2-oxobutyl]-N-methylcarbamate
PubChem CID86621290
Molecular FormulaC22H27N3O5S
Molecular Weight445.54 g/mol
Exact Mass445.17
IUPAC Nametert-butyl N-[4-(2,2-dioxo-3-phenyl-2λ6,1,3-benzothiadiazol-1-yl)-2-oxobutyl]-N-methylcarbamate
SMILESCN(CC(=O)CCN1c2ccccc2N(c2ccccc2)S1(=O)=O)C(=O)OC(C)(C)C
InChIInChI=1S/C22H27N3O5S/c1-22(2,3)30-21(27)23(4)16-18(26)14-15-24-19-12-8-9-13-20(19)25(31(24,28)29)17-10-6-5-7-11-17/h5-13H,14-16H2,1-4H3
InChIKeyARYVNZQRZCGPTI-UHFFFAOYSA-N
XLogP3.72
TPSA87.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.54
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-(2,2-dioxo-3-phenyl-2λ6,1,3-benzothiadiazol-1-yl)-2-oxobutyl]-methylcarbamic acid
CID 68714880
tert-butyl N-[3-(4-fluoro-2,2-dioxo-1-phenyl-2λ6,1,3-benzothiadiazol-3-yl)propyl]-N-methylcarbamate
CID 69250661
tert-butyl N-methyl-N-[2-(4-phenylpiperazin-1-yl)ethyl]carbamate
CID 176742069
benzyl 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
CID 22623801
tert-butyl 4-[2-[3-(2,6-difluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]ethyl]piperazine-1-carboxylate
CID 68895597
1-[2-[(2S)-oxiran-2-yl]ethyl]-3-phenyl-2λ6,1,3-benzothiadiazole 2,2-dioxide
CID 46830792
tert-butyl N-[2-(N-ethoxyanilino)-2-oxoethyl]-N-methylcarbamate
CID 54222238
tert-butyl N-methyl-N-[(2-phenyloxiran-2-yl)methyl]carbamate
CID 54983204
tert-butyl N-methyl-N-[3-(methylamino)-2-oxopropyl]carbamate
CID 84681796
tert-butyl N-(2-amino-2-phenylethyl)-N-methylcarbamate
CID 67066123
(2,5-dihydroxypyrrol-1-yl) 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
CID 54227808
tert-butyl N-(2-hydroxy-3-methylbut-2-enyl)-N-methylcarbamate
CID 91462214

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(2,2-dioxo-3-phenyl-2λ6,1,3-benzothiadiazol-1-yl)-2-oxobutyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[4-(2,2-dioxo-3-phenyl-2λ6,1,3-benzothiadiazol-1-yl)-2-oxobutyl]-N-methylcarbamate (CID 86621290) is tert-butyl N-[4-(2,2-dioxo-3-phenyl-2λ6,1,3-benzothiadiazol-1-yl)-2-oxobutyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[4-(2,2-dioxo-3-phenyl-2λ6,1,3-benzothiadiazol-1-yl)-2-oxobutyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[4-(2,2-dioxo-3-phenyl-2λ6,1,3-benzothiadiazol-1-yl)-2-oxobutyl]-N-methylcarbamate is CN(CC(=O)CCN1c2ccccc2N(c2ccccc2)S1(=O)=O)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[4-(2,2-dioxo-3-phenyl-2λ6,1,3-benzothiadiazol-1-yl)-2-oxobutyl]-N-methylcarbamate?
The InChIKey is ARYVNZQRZCGPTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O5S/c1-22(2,3)30-21(27)23(4)16-18(26)14-15-24-19-12-8-9-13-20(19)25(31(24,28)29)17-10-6-5-7-11-17/h5-13H,14-16H2,1-4H3.
What are the key properties of tert-butyl N-[4-(2,2-dioxo-3-phenyl-2λ6,1,3-benzothiadiazol-1-yl)-2-oxobutyl]-N-methylcarbamate?
tert-butyl N-[4-(2,2-dioxo-3-phenyl-2λ6,1,3-benzothiadiazol-1-yl)-2-oxobutyl]-N-methylcarbamate has a molecular weight of 445.54 g/mol, XLogP of 3.72, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(2,2-dioxo-3-phenyl-2λ6,1,3-benzothiadiazol-1-yl)-2-oxobutyl]-N-methylcarbamate is sourced from PubChem (CID 86621290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).