4-chloro-3-(1,1-dioxothiazinan-2-yl)-N-pentylbenzamide

C16H23ClN2O3S — CID 110295560

IUPAC4-chloro-3-(1,1-dioxothiazinan-2-yl)-N-pentylbenzamide
SMILESCCCCCNC(=O)c1ccc(Cl)c(N2CCCCS2(=O)=O)c1
InChIInChI=1S/C16H23ClN2O3S/c1-2-3-4-9-18-16(20)13-7-8-14(17)15(12-13)19-10-5-6-11-23(19,21)22/h7-8,12H,2-6,9-11H2,1H3,(H,18,20)
InChIKeyXBZZOCICYBKOJJ-UHFFFAOYSA-N
MW358.89 g/mol
LogP3.19
Rot. Bonds6

About 4-chloro-3-(1,1-dioxothiazinan-2-yl)-N-pentylbenzamide

4-chloro-3-(1,1-dioxothiazinan-2-yl)-N-pentylbenzamide (PubChem CID 110295560) has the molecular formula C16H23ClN2O3S and a molecular weight of 358.89 g/mol. Its IUPAC name is 4-chloro-3-(1,1-dioxothiazinan-2-yl)-N-pentylbenzamide.

Molecular Properties

Compound Name4-chloro-3-(1,1-dioxothiazinan-2-yl)-N-pentylbenzamide
PubChem CID110295560
Molecular FormulaC16H23ClN2O3S
Molecular Weight358.89 g/mol
Exact Mass358.11
IUPAC Name4-chloro-3-(1,1-dioxothiazinan-2-yl)-N-pentylbenzamide
SMILESCCCCCNC(=O)c1ccc(Cl)c(N2CCCCS2(=O)=O)c1
InChIInChI=1S/C16H23ClN2O3S/c1-2-3-4-9-18-16(20)13-7-8-14(17)15(12-13)19-10-5-6-11-23(19,21)22/h7-8,12H,2-6,9-11H2,1H3,(H,18,20)
InChIKeyXBZZOCICYBKOJJ-UHFFFAOYSA-N
XLogP3.19
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.89
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-chloro-3-(1,1-dioxothiazinan-2-yl)-N-propylbenzamide
CID 7686148
2-[[4-chloro-3-(1,1-dioxothiazinan-2-yl)benzoyl]amino]ethyl-diethylazanium
CID 7686137
4-chloro-3-(1,1-dioxothiazinan-2-yl)-N-methoxybenzamide
CID 110618019
2-chloro-4-(1,1-dioxothiazinan-2-yl)-N-pentylbenzamide
CID 110295545
4-chloro-3-(1,1-dioxothiazinan-2-yl)-N-[2-(2-methylbenzimidazol-1-yl)ethyl]benzamide
CID 71827935
4-chloro-N-(5-chloro-2-methylphenyl)-3-(1,1-dioxothiazinan-2-yl)benzamide
CID 7516998
4-chloro-3-(1,1-dioxothiazinan-2-yl)-N-(pyridin-3-ylmethyl)benzamide
CID 7659014
4-chloro-N-(3-chloro-2-methylphenyl)-3-(1,1-dioxothiazinan-2-yl)benzamide
CID 7516991
4-chloro-N-(2,5-difluorophenyl)-3-(1,1-dioxothiazinan-2-yl)benzamide
CID 7516982
4-chloro-3-(1,1-dioxothiazinan-2-yl)-N-ethyl-N-phenylbenzamide
CID 110295565
N-(1H-benzimidazol-2-ylmethyl)-4-chloro-3-(1,1-dioxothiazinan-2-yl)benzamide
CID 71828383
3-(1,1-dioxothiazinan-2-yl)-4-methyl-N-[(4-methylphenyl)methyl]benzamide
CID 7686230

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-(1,1-dioxothiazinan-2-yl)-N-pentylbenzamide?
The IUPAC name of 4-chloro-3-(1,1-dioxothiazinan-2-yl)-N-pentylbenzamide (CID 110295560) is 4-chloro-3-(1,1-dioxothiazinan-2-yl)-N-pentylbenzamide.
What is the SMILES notation for 4-chloro-3-(1,1-dioxothiazinan-2-yl)-N-pentylbenzamide?
The canonical SMILES for 4-chloro-3-(1,1-dioxothiazinan-2-yl)-N-pentylbenzamide is CCCCCNC(=O)c1ccc(Cl)c(N2CCCCS2(=O)=O)c1.
What is the InChIKey of 4-chloro-3-(1,1-dioxothiazinan-2-yl)-N-pentylbenzamide?
The InChIKey is XBZZOCICYBKOJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN2O3S/c1-2-3-4-9-18-16(20)13-7-8-14(17)15(12-13)19-10-5-6-11-23(19,21)22/h7-8,12H,2-6,9-11H2,1H3,(H,18,20).
What are the key properties of 4-chloro-3-(1,1-dioxothiazinan-2-yl)-N-pentylbenzamide?
4-chloro-3-(1,1-dioxothiazinan-2-yl)-N-pentylbenzamide has a molecular weight of 358.89 g/mol, XLogP of 3.19, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-(1,1-dioxothiazinan-2-yl)-N-pentylbenzamide is sourced from PubChem (CID 110295560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).