4-tert-butyl-N-[3-(1,1-dioxothiazinan-2-yl)phenyl]benzamide

C21H26N2O3S — CID 112505496

IUPAC4-tert-butyl-N-[3-(1,1-dioxothiazinan-2-yl)phenyl]benzamide
SMILESCC(C)(C)c1ccc(C(=O)Nc2cccc(N3CCCCS3(=O)=O)c2)cc1
InChIInChI=1S/C21H26N2O3S/c1-21(2,3)17-11-9-16(10-12-17)20(24)22-18-7-6-8-19(15-18)23-13-4-5-14-27(23,25)26/h6-12,15H,4-5,13-14H2,1-3H3,(H,22,24)
InChIKeyWIQSFEJMCQJJEO-UHFFFAOYSA-N
MW386.52 g/mol
LogP4.17
Rot. Bonds3

About 4-tert-butyl-N-[3-(1,1-dioxothiazinan-2-yl)phenyl]benzamide

4-tert-butyl-N-[3-(1,1-dioxothiazinan-2-yl)phenyl]benzamide (PubChem CID 112505496) has the molecular formula C21H26N2O3S and a molecular weight of 386.52 g/mol. Its IUPAC name is 4-tert-butyl-N-[3-(1,1-dioxothiazinan-2-yl)phenyl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[3-(1,1-dioxothiazinan-2-yl)phenyl]benzamide
PubChem CID112505496
Molecular FormulaC21H26N2O3S
Molecular Weight386.52 g/mol
Exact Mass386.17
IUPAC Name4-tert-butyl-N-[3-(1,1-dioxothiazinan-2-yl)phenyl]benzamide
SMILESCC(C)(C)c1ccc(C(=O)Nc2cccc(N3CCCCS3(=O)=O)c2)cc1
InChIInChI=1S/C21H26N2O3S/c1-21(2,3)17-11-9-16(10-12-17)20(24)22-18-7-6-8-19(15-18)23-13-4-5-14-27(23,25)26/h6-12,15H,4-5,13-14H2,1-3H3,(H,22,24)
InChIKeyWIQSFEJMCQJJEO-UHFFFAOYSA-N
XLogP4.17
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.52
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-chloro-N-[3-(1,1-dioxothiazinan-2-yl)phenyl]benzamide
CID 112505513
3-(1,1-dioxothiazinan-2-yl)-N-phenylbenzamide
CID 7686078
4-butoxy-N-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]benzamide
CID 7483166
N-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-3,4,5-triethoxybenzamide
CID 18564859
N-[1-(4-tert-butylphenyl)ethyl]-3-(1,1-dioxothiazinan-2-yl)benzamide
CID 132664679
N-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-1,3-benzodioxole-5-carboxamide
CID 7638785
N-(3,4-difluorophenyl)-3-(1,1-dioxothiazinan-2-yl)benzamide
CID 7686052
N-[3-(1,1-dioxothiazinan-2-yl)phenyl]prop-2-enamide
CID 166415169
3-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-[3-(2-oxopyrrolidin-1-yl)phenyl]benzamide
CID 18138639
N-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-4-(phenoxymethyl)benzamide
CID 112824130
3-(1,1-dioxothiazinan-2-yl)-N-(4-fluorophenyl)benzamide
CID 7686047
N-(3,4-difluorophenyl)-4-(1,1-dioxothiazinan-2-yl)benzamide
CID 7685666

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[3-(1,1-dioxothiazinan-2-yl)phenyl]benzamide?
The IUPAC name of 4-tert-butyl-N-[3-(1,1-dioxothiazinan-2-yl)phenyl]benzamide (CID 112505496) is 4-tert-butyl-N-[3-(1,1-dioxothiazinan-2-yl)phenyl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[3-(1,1-dioxothiazinan-2-yl)phenyl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[3-(1,1-dioxothiazinan-2-yl)phenyl]benzamide is CC(C)(C)c1ccc(C(=O)Nc2cccc(N3CCCCS3(=O)=O)c2)cc1.
What is the InChIKey of 4-tert-butyl-N-[3-(1,1-dioxothiazinan-2-yl)phenyl]benzamide?
The InChIKey is WIQSFEJMCQJJEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O3S/c1-21(2,3)17-11-9-16(10-12-17)20(24)22-18-7-6-8-19(15-18)23-13-4-5-14-27(23,25)26/h6-12,15H,4-5,13-14H2,1-3H3,(H,22,24).
What are the key properties of 4-tert-butyl-N-[3-(1,1-dioxothiazinan-2-yl)phenyl]benzamide?
4-tert-butyl-N-[3-(1,1-dioxothiazinan-2-yl)phenyl]benzamide has a molecular weight of 386.52 g/mol, XLogP of 4.17, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[3-(1,1-dioxothiazinan-2-yl)phenyl]benzamide is sourced from PubChem (CID 112505496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).