3-[(5,6-difluoro-1H-benzimidazol-2-yl)sulfanyl]-N-(2-nitrophenyl)propanamide

C16H12F2N4O3S — CID 34382681

IUPAC3-[(5,6-difluoro-1H-benzimidazol-2-yl)sulfanyl]-N-(2-nitrophenyl)propanamide
SMILESO=C(CCSc1nc2cc(F)c(F)cc2[nH]1)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H12F2N4O3S/c17-9-7-12-13(8-10(9)18)21-16(20-12)26-6-5-15(23)19-11-3-1-2-4-14(11)22(24)25/h1-4,7-8H,5-6H2,(H,19,23)(H,20,21)
InChIKeyDKGCASUVOFJYOS-UHFFFAOYSA-N
MW378.36 g/mol
LogP3.87
Rot. Bonds6

About 3-[(5,6-difluoro-1H-benzimidazol-2-yl)sulfanyl]-N-(2-nitrophenyl)propanamide

3-[(5,6-difluoro-1H-benzimidazol-2-yl)sulfanyl]-N-(2-nitrophenyl)propanamide (PubChem CID 34382681) has the molecular formula C16H12F2N4O3S and a molecular weight of 378.36 g/mol. Its IUPAC name is 3-[(5,6-difluoro-1H-benzimidazol-2-yl)sulfanyl]-N-(2-nitrophenyl)propanamide.

Molecular Properties

Compound Name3-[(5,6-difluoro-1H-benzimidazol-2-yl)sulfanyl]-N-(2-nitrophenyl)propanamide
PubChem CID34382681
Molecular FormulaC16H12F2N4O3S
Molecular Weight378.36 g/mol
Exact Mass378.06
IUPAC Name3-[(5,6-difluoro-1H-benzimidazol-2-yl)sulfanyl]-N-(2-nitrophenyl)propanamide
SMILESO=C(CCSc1nc2cc(F)c(F)cc2[nH]1)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H12F2N4O3S/c17-9-7-12-13(8-10(9)18)21-16(20-12)26-6-5-15(23)19-11-3-1-2-4-14(11)22(24)25/h1-4,7-8H,5-6H2,(H,19,23)(H,20,21)
InChIKeyDKGCASUVOFJYOS-UHFFFAOYSA-N
XLogP3.87
TPSA100.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.36
LogP ≤ 53.87
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

3-[(5,6-difluoro-1H-benzimidazol-2-yl)sulfanyl]propanoic acid
CID 84616870
S-(1H-benzimidazol-2-yl) N-(2-nitrophenyl)carbamothioate
CID 5056495
4-(1H-benzimidazol-2-ylsulfanyl)-N-(2,4-difluorophenyl)butanamide
CID 22633522
3-[4-(ethylamino)quinazolin-2-yl]sulfanyl-N-(2-nitrophenyl)propanamide
CID 38992199
2-[(5,6-difluoro-1H-benzimidazol-2-yl)sulfanyl]-N-(2,5-dimethylphenyl)acetamide
CID 25406762
N,N'-bis(2-nitrophenyl)propanediamide
CID 3819304
3-chloro-N-(2-nitrophenyl)propanamide
CID 4318991
3-[1-(2-methylpropyl)tetrazol-5-yl]sulfanyl-N-(2-nitrophenyl)propanamide
CID 46632859
3-[[5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)propanamide
CID 46518571
2-[2-(benzenesulfonyl)ethylsulfanyl]-5,6-difluoro-1H-benzimidazole
CID 34382170
2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(2-nitrophenyl)acetamide
CID 3138497
2-[4-[(5,6-difluoro-1H-benzimidazol-2-yl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-phenylacetamide
CID 47943191

Frequently Asked Questions

What is the IUPAC name of 3-[(5,6-difluoro-1H-benzimidazol-2-yl)sulfanyl]-N-(2-nitrophenyl)propanamide?
The IUPAC name of 3-[(5,6-difluoro-1H-benzimidazol-2-yl)sulfanyl]-N-(2-nitrophenyl)propanamide (CID 34382681) is 3-[(5,6-difluoro-1H-benzimidazol-2-yl)sulfanyl]-N-(2-nitrophenyl)propanamide.
What is the SMILES notation for 3-[(5,6-difluoro-1H-benzimidazol-2-yl)sulfanyl]-N-(2-nitrophenyl)propanamide?
The canonical SMILES for 3-[(5,6-difluoro-1H-benzimidazol-2-yl)sulfanyl]-N-(2-nitrophenyl)propanamide is O=C(CCSc1nc2cc(F)c(F)cc2[nH]1)Nc1ccccc1[N+](=O)[O-].
What is the InChIKey of 3-[(5,6-difluoro-1H-benzimidazol-2-yl)sulfanyl]-N-(2-nitrophenyl)propanamide?
The InChIKey is DKGCASUVOFJYOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F2N4O3S/c17-9-7-12-13(8-10(9)18)21-16(20-12)26-6-5-15(23)19-11-3-1-2-4-14(11)22(24)25/h1-4,7-8H,5-6H2,(H,19,23)(H,20,21).
What are the key properties of 3-[(5,6-difluoro-1H-benzimidazol-2-yl)sulfanyl]-N-(2-nitrophenyl)propanamide?
3-[(5,6-difluoro-1H-benzimidazol-2-yl)sulfanyl]-N-(2-nitrophenyl)propanamide has a molecular weight of 378.36 g/mol, XLogP of 3.87, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5,6-difluoro-1H-benzimidazol-2-yl)sulfanyl]-N-(2-nitrophenyl)propanamide is sourced from PubChem (CID 34382681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).