N-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]-3-(1,1-dioxothiazinan-2-yl)benzamide

C24H21ClN4O3S — CID 110162725

IUPACN-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]-3-(1,1-dioxothiazinan-2-yl)benzamide
SMILESO=C(Nc1ccc(Cl)c(-c2nc3ccccc3[nH]2)c1)c1cccc(N2CCCCS2(=O)=O)c1
InChIInChI=1S/C24H21ClN4O3S/c25-20-11-10-17(15-19(20)23-27-21-8-1-2-9-22(21)28-23)26-24(30)16-6-5-7-18(14-16)29-12-3-4-13-33(29,31)32/h1-2,5-11,14-15H,3-4,12-13H2,(H,26,30)(H,27,28)
InChIKeyPPDGBPRITMFJFU-UHFFFAOYSA-N
MW480.98 g/mol
LogP5.07
Rot. Bonds4

About N-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]-3-(1,1-dioxothiazinan-2-yl)benzamide

N-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]-3-(1,1-dioxothiazinan-2-yl)benzamide (PubChem CID 110162725) has the molecular formula C24H21ClN4O3S and a molecular weight of 480.98 g/mol. Its IUPAC name is N-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]-3-(1,1-dioxothiazinan-2-yl)benzamide.

Molecular Properties

Compound NameN-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]-3-(1,1-dioxothiazinan-2-yl)benzamide
PubChem CID110162725
Molecular FormulaC24H21ClN4O3S
Molecular Weight480.98 g/mol
Exact Mass480.10
IUPAC NameN-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]-3-(1,1-dioxothiazinan-2-yl)benzamide
SMILESO=C(Nc1ccc(Cl)c(-c2nc3ccccc3[nH]2)c1)c1cccc(N2CCCCS2(=O)=O)c1
InChIInChI=1S/C24H21ClN4O3S/c25-20-11-10-17(15-19(20)23-27-21-8-1-2-9-22(21)28-23)26-24(30)16-6-5-7-18(14-16)29-12-3-4-13-33(29,31)32/h1-2,5-11,14-15H,3-4,12-13H2,(H,26,30)(H,27,28)
InChIKeyPPDGBPRITMFJFU-UHFFFAOYSA-N
XLogP5.07
TPSA95.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.98
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-[2-(3-fluorophenyl)-3H-benzimidazol-5-yl]benzamide
CID 52662842
N-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]pyridine-4-carboxamide
CID 5346054
3-(1,1-dioxothiazinan-2-yl)-N-phenylbenzamide
CID 7686078
3-(1,1-dioxothiazinan-2-yl)-N-(4-fluorophenyl)benzamide
CID 7686047
N-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]-2-chloropyridine-4-carboxamide
CID 89391363
3-chloro-N-[3-(1,1-dioxothiazinan-2-yl)phenyl]benzamide
CID 112505513
N-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]-1,3-benzodioxole-5-carboxamide
CID 2208803
N-(3,4-difluorophenyl)-3-(1,1-dioxothiazinan-2-yl)benzamide
CID 7686052
N-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]-3,5-bis(trifluoromethyl)benzamide
CID 89391347
N-(3,5-dichlorophenyl)-3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzamide
CID 24592557
3-(1,1-dioxothiazinan-2-yl)-N-(4-phenoxyphenyl)benzamide
CID 92734125
N-(4-amino-3,5-dichlorophenyl)-3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzamide
CID 41492455

Frequently Asked Questions

What is the IUPAC name of N-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]-3-(1,1-dioxothiazinan-2-yl)benzamide?
The IUPAC name of N-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]-3-(1,1-dioxothiazinan-2-yl)benzamide (CID 110162725) is N-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]-3-(1,1-dioxothiazinan-2-yl)benzamide.
What is the SMILES notation for N-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]-3-(1,1-dioxothiazinan-2-yl)benzamide?
The canonical SMILES for N-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]-3-(1,1-dioxothiazinan-2-yl)benzamide is O=C(Nc1ccc(Cl)c(-c2nc3ccccc3[nH]2)c1)c1cccc(N2CCCCS2(=O)=O)c1.
What is the InChIKey of N-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]-3-(1,1-dioxothiazinan-2-yl)benzamide?
The InChIKey is PPDGBPRITMFJFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN4O3S/c25-20-11-10-17(15-19(20)23-27-21-8-1-2-9-22(21)28-23)26-24(30)16-6-5-7-18(14-16)29-12-3-4-13-33(29,31)32/h1-2,5-11,14-15H,3-4,12-13H2,(H,26,30)(H,27,28).
What are the key properties of N-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]-3-(1,1-dioxothiazinan-2-yl)benzamide?
N-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]-3-(1,1-dioxothiazinan-2-yl)benzamide has a molecular weight of 480.98 g/mol, XLogP of 5.07, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]-3-(1,1-dioxothiazinan-2-yl)benzamide is sourced from PubChem (CID 110162725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).