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

C16H23ClN2O3S — CID 110295545

IUPAC2-chloro-4-(1,1-dioxothiazinan-2-yl)-N-pentylbenzamide
SMILESCCCCCNC(=O)c1ccc(N2CCCCS2(=O)=O)cc1Cl
InChIInChI=1S/C16H23ClN2O3S/c1-2-3-4-9-18-16(20)14-8-7-13(12-15(14)17)19-10-5-6-11-23(19,21)22/h7-8,12H,2-6,9-11H2,1H3,(H,18,20)
InChIKeyGEPXGCORERFOAG-UHFFFAOYSA-N
MW358.89 g/mol
LogP3.19
Rot. Bonds6

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

2-chloro-4-(1,1-dioxothiazinan-2-yl)-N-pentylbenzamide (PubChem CID 110295545) has the molecular formula C16H23ClN2O3S and a molecular weight of 358.89 g/mol. Its IUPAC name is 2-chloro-4-(1,1-dioxothiazinan-2-yl)-N-pentylbenzamide.

Molecular Properties

Compound Name2-chloro-4-(1,1-dioxothiazinan-2-yl)-N-pentylbenzamide
PubChem CID110295545
Molecular FormulaC16H23ClN2O3S
Molecular Weight358.89 g/mol
Exact Mass358.11
IUPAC Name2-chloro-4-(1,1-dioxothiazinan-2-yl)-N-pentylbenzamide
SMILESCCCCCNC(=O)c1ccc(N2CCCCS2(=O)=O)cc1Cl
InChIInChI=1S/C16H23ClN2O3S/c1-2-3-4-9-18-16(20)14-8-7-13(12-15(14)17)19-10-5-6-11-23(19,21)22/h7-8,12H,2-6,9-11H2,1H3,(H,18,20)
InChIKeyGEPXGCORERFOAG-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

2-chloro-4-(1,1-dioxothiazinan-2-yl)-N-(2-propan-2-yloxyethyl)benzamide
CID 110416600
2-chloro-4-(1,1-dioxothiazinan-2-yl)-N-prop-2-enylbenzamide
CID 7685760
2-chloro-4-(1,1-dioxothiazinan-2-yl)-N-[(1-ethylpyrrolidin-2-yl)methyl]benzamide
CID 71706179
2-chloro-4-(1,1-dioxothiazinan-2-yl)-N-methoxybenzamide
CID 110618017
4-chloro-3-(1,1-dioxothiazinan-2-yl)-N-pentylbenzamide
CID 110295560
2-chloro-4-(1,1-dioxothiazinan-2-yl)-N-[2-(2-methylimidazol-1-yl)ethyl]benzamide
CID 110205066
2-chloro-4-(1,1-dioxothiazinan-2-yl)benzoyl chloride
CID 84818732
2-chloro-N-(4-chlorophenyl)-4-(1,1-dioxothiazinan-2-yl)benzamide
CID 7685757
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-chloro-4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzamide
CID 166416532
2-chloro-N-(3-chlorophenyl)-4-(1,1-dioxothiazinan-2-yl)benzamide
CID 7685766
N-butyl-2-chloro-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzamide
CID 21007117
2-chloro-N-(2-cyanopropan-2-yl)-4-(1,1-dioxothiazinan-2-yl)benzamide
CID 110615002

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(1,1-dioxothiazinan-2-yl)-N-pentylbenzamide?
The IUPAC name of 2-chloro-4-(1,1-dioxothiazinan-2-yl)-N-pentylbenzamide (CID 110295545) is 2-chloro-4-(1,1-dioxothiazinan-2-yl)-N-pentylbenzamide.
What is the SMILES notation for 2-chloro-4-(1,1-dioxothiazinan-2-yl)-N-pentylbenzamide?
The canonical SMILES for 2-chloro-4-(1,1-dioxothiazinan-2-yl)-N-pentylbenzamide is CCCCCNC(=O)c1ccc(N2CCCCS2(=O)=O)cc1Cl.
What is the InChIKey of 2-chloro-4-(1,1-dioxothiazinan-2-yl)-N-pentylbenzamide?
The InChIKey is GEPXGCORERFOAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN2O3S/c1-2-3-4-9-18-16(20)14-8-7-13(12-15(14)17)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 2-chloro-4-(1,1-dioxothiazinan-2-yl)-N-pentylbenzamide?
2-chloro-4-(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 2-chloro-4-(1,1-dioxothiazinan-2-yl)-N-pentylbenzamide is sourced from PubChem (CID 110295545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).