N-(1H-benzimidazol-2-ylmethyl)-4-chloro-3-(1,1-dioxothiazinan-2-yl)benzamide

C19H19ClN4O3S — CID 71828383

IUPACN-(1H-benzimidazol-2-ylmethyl)-4-chloro-3-(1,1-dioxothiazinan-2-yl)benzamide
SMILESO=C(NCc1nc2ccccc2[nH]1)c1ccc(Cl)c(N2CCCCS2(=O)=O)c1
InChIInChI=1S/C19H19ClN4O3S/c20-14-8-7-13(11-17(14)24-9-3-4-10-28(24,26)27)19(25)21-12-18-22-15-5-1-2-6-16(15)23-18/h1-2,5-8,11H,3-4,9-10,12H2,(H,21,25)(H,22,23)
InChIKeyYTPPJIJXKGVECV-UHFFFAOYSA-N
MW418.91 g/mol
LogP3.08
Rot. Bonds4

About N-(1H-benzimidazol-2-ylmethyl)-4-chloro-3-(1,1-dioxothiazinan-2-yl)benzamide

N-(1H-benzimidazol-2-ylmethyl)-4-chloro-3-(1,1-dioxothiazinan-2-yl)benzamide (PubChem CID 71828383) has the molecular formula C19H19ClN4O3S and a molecular weight of 418.91 g/mol. Its IUPAC name is N-(1H-benzimidazol-2-ylmethyl)-4-chloro-3-(1,1-dioxothiazinan-2-yl)benzamide.

Molecular Properties

Compound NameN-(1H-benzimidazol-2-ylmethyl)-4-chloro-3-(1,1-dioxothiazinan-2-yl)benzamide
PubChem CID71828383
Molecular FormulaC19H19ClN4O3S
Molecular Weight418.91 g/mol
Exact Mass418.09
IUPAC NameN-(1H-benzimidazol-2-ylmethyl)-4-chloro-3-(1,1-dioxothiazinan-2-yl)benzamide
SMILESO=C(NCc1nc2ccccc2[nH]1)c1ccc(Cl)c(N2CCCCS2(=O)=O)c1
InChIInChI=1S/C19H19ClN4O3S/c20-14-8-7-13(11-17(14)24-9-3-4-10-28(24,26)27)19(25)21-12-18-22-15-5-1-2-6-16(15)23-18/h1-2,5-8,11H,3-4,9-10,12H2,(H,21,25)(H,22,23)
InChIKeyYTPPJIJXKGVECV-UHFFFAOYSA-N
XLogP3.08
TPSA95.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.91
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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4-chloro-3-(1,1-dioxothiazinan-2-yl)-N-propylbenzamide
CID 7686148
N-(1H-benzimidazol-2-yl)-3-(1,1-dioxothiazinan-2-yl)-4-methylbenzamide
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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
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4-chloro-N-(3-chloro-2-methylphenyl)-3-(1,1-dioxothiazinan-2-yl)benzamide
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Frequently Asked Questions

What is the IUPAC name of N-(1H-benzimidazol-2-ylmethyl)-4-chloro-3-(1,1-dioxothiazinan-2-yl)benzamide?
The IUPAC name of N-(1H-benzimidazol-2-ylmethyl)-4-chloro-3-(1,1-dioxothiazinan-2-yl)benzamide (CID 71828383) is N-(1H-benzimidazol-2-ylmethyl)-4-chloro-3-(1,1-dioxothiazinan-2-yl)benzamide.
What is the SMILES notation for N-(1H-benzimidazol-2-ylmethyl)-4-chloro-3-(1,1-dioxothiazinan-2-yl)benzamide?
The canonical SMILES for N-(1H-benzimidazol-2-ylmethyl)-4-chloro-3-(1,1-dioxothiazinan-2-yl)benzamide is O=C(NCc1nc2ccccc2[nH]1)c1ccc(Cl)c(N2CCCCS2(=O)=O)c1.
What is the InChIKey of N-(1H-benzimidazol-2-ylmethyl)-4-chloro-3-(1,1-dioxothiazinan-2-yl)benzamide?
The InChIKey is YTPPJIJXKGVECV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN4O3S/c20-14-8-7-13(11-17(14)24-9-3-4-10-28(24,26)27)19(25)21-12-18-22-15-5-1-2-6-16(15)23-18/h1-2,5-8,11H,3-4,9-10,12H2,(H,21,25)(H,22,23).
What are the key properties of N-(1H-benzimidazol-2-ylmethyl)-4-chloro-3-(1,1-dioxothiazinan-2-yl)benzamide?
N-(1H-benzimidazol-2-ylmethyl)-4-chloro-3-(1,1-dioxothiazinan-2-yl)benzamide has a molecular weight of 418.91 g/mol, XLogP of 3.08, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-benzimidazol-2-ylmethyl)-4-chloro-3-(1,1-dioxothiazinan-2-yl)benzamide is sourced from PubChem (CID 71828383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).