2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-(2-chloro-5-nitrophenyl)propanamide

C16H12Cl2N4O3S — CID 4593452

IUPAC2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-(2-chloro-5-nitrophenyl)propanamide
SMILESCC(Sc1nc2ccc(Cl)cc2[nH]1)C(=O)Nc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C16H12Cl2N4O3S/c1-8(26-16-20-12-5-2-9(17)6-14(12)21-16)15(23)19-13-7-10(22(24)25)3-4-11(13)18/h2-8H,1H3,(H,19,23)(H,20,21)
InChIKeyJHKYOEHBZVXANJ-UHFFFAOYSA-N
MW411.27 g/mol
LogP4.90
Rot. Bonds5

About 2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-(2-chloro-5-nitrophenyl)propanamide

2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-(2-chloro-5-nitrophenyl)propanamide (PubChem CID 4593452) has the molecular formula C16H12Cl2N4O3S and a molecular weight of 411.27 g/mol. Its IUPAC name is 2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-(2-chloro-5-nitrophenyl)propanamide.

Molecular Properties

Compound Name2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-(2-chloro-5-nitrophenyl)propanamide
PubChem CID4593452
Molecular FormulaC16H12Cl2N4O3S
Molecular Weight411.27 g/mol
Exact Mass410.00
IUPAC Name2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-(2-chloro-5-nitrophenyl)propanamide
SMILESCC(Sc1nc2ccc(Cl)cc2[nH]1)C(=O)Nc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C16H12Cl2N4O3S/c1-8(26-16-20-12-5-2-9(17)6-14(12)21-16)15(23)19-13-7-10(22(24)25)3-4-11(13)18/h2-8H,1H3,(H,19,23)(H,20,21)
InChIKeyJHKYOEHBZVXANJ-UHFFFAOYSA-N
XLogP4.90
TPSA100.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.27
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-(2-methoxy-4-nitrophenyl)propanamide
CID 7246783
(2S)-N-(2-chloro-5-nitrophenyl)-2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]propanamide
CID 2078688
(2S)-N-(2-chloro-4-nitrophenyl)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]propanamide
CID 7246678
2-(1H-benzimidazol-2-ylsulfanyl)-N-(2,5-dichlorophenyl)propanamide
CID 16539514
(2S)-2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-(3,5-dichlorophenyl)propanamide
CID 7225718
(2S)-N-(2-chloro-5-nitrophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide
CID 8933220
(2S)-2-(1H-benzimidazol-2-ylsulfanyl)-N-(2-methoxy-5-nitrophenyl)propanamide
CID 2586033
2-(1H-benzimidazol-2-ylsulfanyl)-N-(2,4-dichlorophenyl)propanamide
CID 3344758
(2S)-2-(1H-benzimidazol-2-ylsulfanyl)-N-(2-methoxy-4-nitrophenyl)propanamide
CID 7756147
N-(2-chloro-5-nitrophenyl)-2-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]sulfanyl]propanamide
CID 46825626
(2S)-N-(3-acetylphenyl)-2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]propanamide
CID 2617970
(2R)-N-(2-chloro-5-nitrophenyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)propanamide
CID 2532130

Frequently Asked Questions

What is the IUPAC name of 2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-(2-chloro-5-nitrophenyl)propanamide?
The IUPAC name of 2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-(2-chloro-5-nitrophenyl)propanamide (CID 4593452) is 2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-(2-chloro-5-nitrophenyl)propanamide.
What is the SMILES notation for 2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-(2-chloro-5-nitrophenyl)propanamide?
The canonical SMILES for 2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-(2-chloro-5-nitrophenyl)propanamide is CC(Sc1nc2ccc(Cl)cc2[nH]1)C(=O)Nc1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of 2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-(2-chloro-5-nitrophenyl)propanamide?
The InChIKey is JHKYOEHBZVXANJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Cl2N4O3S/c1-8(26-16-20-12-5-2-9(17)6-14(12)21-16)15(23)19-13-7-10(22(24)25)3-4-11(13)18/h2-8H,1H3,(H,19,23)(H,20,21).
What are the key properties of 2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-(2-chloro-5-nitrophenyl)propanamide?
2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-(2-chloro-5-nitrophenyl)propanamide has a molecular weight of 411.27 g/mol, XLogP of 4.90, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-(2-chloro-5-nitrophenyl)propanamide is sourced from PubChem (CID 4593452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).