4-chloro-3-(1,1-dioxothiazinan-2-yl)-N-[2-(2-methylbenzimidazol-1-yl)ethyl]benzamide

C21H23ClN4O3S — CID 71827935

IUPAC4-chloro-3-(1,1-dioxothiazinan-2-yl)-N-[2-(2-methylbenzimidazol-1-yl)ethyl]benzamide
SMILESCc1nc2ccccc2n1CCNC(=O)c1ccc(Cl)c(N2CCCCS2(=O)=O)c1
InChIInChI=1S/C21H23ClN4O3S/c1-15-24-18-6-2-3-7-19(18)25(15)12-10-23-21(27)16-8-9-17(22)20(14-16)26-11-4-5-13-30(26,28)29/h2-3,6-9,14H,4-5,10-13H2,1H3,(H,23,27)
InChIKeyPYFITGMERRYJDK-UHFFFAOYSA-N
MW446.96 g/mol
LogP3.36
Rot. Bonds5

About 4-chloro-3-(1,1-dioxothiazinan-2-yl)-N-[2-(2-methylbenzimidazol-1-yl)ethyl]benzamide

4-chloro-3-(1,1-dioxothiazinan-2-yl)-N-[2-(2-methylbenzimidazol-1-yl)ethyl]benzamide (PubChem CID 71827935) has the molecular formula C21H23ClN4O3S and a molecular weight of 446.96 g/mol. Its IUPAC name is 4-chloro-3-(1,1-dioxothiazinan-2-yl)-N-[2-(2-methylbenzimidazol-1-yl)ethyl]benzamide.

Molecular Properties

Compound Name4-chloro-3-(1,1-dioxothiazinan-2-yl)-N-[2-(2-methylbenzimidazol-1-yl)ethyl]benzamide
PubChem CID71827935
Molecular FormulaC21H23ClN4O3S
Molecular Weight446.96 g/mol
Exact Mass446.12
IUPAC Name4-chloro-3-(1,1-dioxothiazinan-2-yl)-N-[2-(2-methylbenzimidazol-1-yl)ethyl]benzamide
SMILESCc1nc2ccccc2n1CCNC(=O)c1ccc(Cl)c(N2CCCCS2(=O)=O)c1
InChIInChI=1S/C21H23ClN4O3S/c1-15-24-18-6-2-3-7-19(18)25(15)12-10-23-21(27)16-8-9-17(22)20(14-16)26-11-4-5-13-30(26,28)29/h2-3,6-9,14H,4-5,10-13H2,1H3,(H,23,27)
InChIKeyPYFITGMERRYJDK-UHFFFAOYSA-N
XLogP3.36
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.96
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1H-benzimidazol-2-ylmethyl)-4-chloro-3-(1,1-dioxothiazinan-2-yl)benzamide
CID 71828383
4-chloro-3-(1,1-dioxothiazinan-2-yl)-N-pentylbenzamide
CID 110295560
2-[[4-chloro-3-(1,1-dioxothiazinan-2-yl)benzoyl]amino]ethyl-diethylazanium
CID 7686137
6-chloro-N-[2-(2-methylbenzimidazol-1-yl)ethyl]pyridine-3-carboxamide
CID 40716431
4-chloro-3-(1,1-dioxothiazinan-2-yl)-N-(pyridin-3-ylmethyl)benzamide
CID 7659014
4-chloro-3-(1,1-dioxothiazinan-2-yl)-N-methoxybenzamide
CID 110618019
4-chloro-N-(3-chloro-2-methylphenyl)-3-(1,1-dioxothiazinan-2-yl)benzamide
CID 7516991
3-methoxy-N-[2-(2-methylbenzimidazol-1-yl)ethyl]benzamide
CID 40716416
1-[(2-chlorophenyl)methyl]-N-[2-(2-methylbenzimidazol-1-yl)ethyl]-6-oxopyridine-3-carboxamide
CID 16574521
2-methyl-N-[2-(2-methylbenzimidazol-1-yl)ethyl]-5-piperidin-1-ylsulfonylbenzamide
CID 26443914
4-chloro-3-(1,1-dioxothiazinan-2-yl)-N-ethyl-N-phenylbenzamide
CID 110295565
methyl 6-[2-(2-methylbenzimidazol-1-yl)ethylcarbamoyl]pyridine-3-carboxylate
CID 33440660

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-(1,1-dioxothiazinan-2-yl)-N-[2-(2-methylbenzimidazol-1-yl)ethyl]benzamide?
The IUPAC name of 4-chloro-3-(1,1-dioxothiazinan-2-yl)-N-[2-(2-methylbenzimidazol-1-yl)ethyl]benzamide (CID 71827935) is 4-chloro-3-(1,1-dioxothiazinan-2-yl)-N-[2-(2-methylbenzimidazol-1-yl)ethyl]benzamide.
What is the SMILES notation for 4-chloro-3-(1,1-dioxothiazinan-2-yl)-N-[2-(2-methylbenzimidazol-1-yl)ethyl]benzamide?
The canonical SMILES for 4-chloro-3-(1,1-dioxothiazinan-2-yl)-N-[2-(2-methylbenzimidazol-1-yl)ethyl]benzamide is Cc1nc2ccccc2n1CCNC(=O)c1ccc(Cl)c(N2CCCCS2(=O)=O)c1.
What is the InChIKey of 4-chloro-3-(1,1-dioxothiazinan-2-yl)-N-[2-(2-methylbenzimidazol-1-yl)ethyl]benzamide?
The InChIKey is PYFITGMERRYJDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4O3S/c1-15-24-18-6-2-3-7-19(18)25(15)12-10-23-21(27)16-8-9-17(22)20(14-16)26-11-4-5-13-30(26,28)29/h2-3,6-9,14H,4-5,10-13H2,1H3,(H,23,27).
What are the key properties of 4-chloro-3-(1,1-dioxothiazinan-2-yl)-N-[2-(2-methylbenzimidazol-1-yl)ethyl]benzamide?
4-chloro-3-(1,1-dioxothiazinan-2-yl)-N-[2-(2-methylbenzimidazol-1-yl)ethyl]benzamide has a molecular weight of 446.96 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-(1,1-dioxothiazinan-2-yl)-N-[2-(2-methylbenzimidazol-1-yl)ethyl]benzamide is sourced from PubChem (CID 71827935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).