2,5-difluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]-4-nitrobenzamide

C12H14F2N2O4S — CID 106305789

IUPAC2,5-difluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]-4-nitrobenzamide
SMILESO=C(NCCSCCCO)c1cc(F)c([N+](=O)[O-])cc1F
InChIInChI=1S/C12H14F2N2O4S/c13-9-7-11(16(19)20)10(14)6-8(9)12(18)15-2-5-21-4-1-3-17/h6-7,17H,1-5H2,(H,15,18)
InChIKeyXXCSHQLTAYETFU-UHFFFAOYSA-N
MW320.32 g/mol
LogP1.72
Rot. Bonds8

About 2,5-difluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]-4-nitrobenzamide

2,5-difluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]-4-nitrobenzamide (PubChem CID 106305789) has the molecular formula C12H14F2N2O4S and a molecular weight of 320.32 g/mol. Its IUPAC name is 2,5-difluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]-4-nitrobenzamide.

Molecular Properties

Compound Name2,5-difluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]-4-nitrobenzamide
PubChem CID106305789
Molecular FormulaC12H14F2N2O4S
Molecular Weight320.32 g/mol
Exact Mass320.06
IUPAC Name2,5-difluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]-4-nitrobenzamide
SMILESO=C(NCCSCCCO)c1cc(F)c([N+](=O)[O-])cc1F
InChIInChI=1S/C12H14F2N2O4S/c13-9-7-11(16(19)20)10(14)6-8(9)12(18)15-2-5-21-4-1-3-17/h6-7,17H,1-5H2,(H,15,18)
InChIKeyXXCSHQLTAYETFU-UHFFFAOYSA-N
XLogP1.72
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.32
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,5-difluoro-N-(3-methylsulfanylpropyl)-4-nitrobenzamide
CID 104699391
N-[2-(3-hydroxypropylsulfanyl)ethyl]-5-methylsulfanyl-2-nitrobenzamide
CID 103767342
2,5-difluoro-4-nitro-N-pent-3-ynylbenzamide
CID 104581167
3,5-difluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]benzamide
CID 103767454
N-[2-(3-hydroxypropylsulfanyl)ethyl]-2-methyl-5-nitrobenzamide
CID 103767451
4-[(2,5-difluoro-4-nitrobenzoyl)amino]-2-methylbutanoic acid
CID 104699068
4,5-difluoro-N-[3-(2-hydroxyethoxy)propyl]-2-nitrobenzamide
CID 106305762
2,5-difluoro-4-nitro-N-[2-(1,3-thiazol-2-yl)ethyl]benzamide
CID 104699379
N-[2-(3-hydroxypropylsulfanyl)ethyl]-3-methyl-2-nitrobenzamide
CID 103767357
N-[2-(3-hydroxypropylsulfanyl)ethyl]-3-methoxy-4-nitrobenzamide
CID 103800936
2-fluoro-N-(3-hydroxypropyl)-5-nitrobenzamide
CID 43808767
N-[2-(dimethylamino)-2-methylpropyl]-2,5-difluoro-4-nitrobenzamide
CID 104585569

Frequently Asked Questions

What is the IUPAC name of 2,5-difluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]-4-nitrobenzamide?
The IUPAC name of 2,5-difluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]-4-nitrobenzamide (CID 106305789) is 2,5-difluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]-4-nitrobenzamide.
What is the SMILES notation for 2,5-difluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]-4-nitrobenzamide?
The canonical SMILES for 2,5-difluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]-4-nitrobenzamide is O=C(NCCSCCCO)c1cc(F)c([N+](=O)[O-])cc1F.
What is the InChIKey of 2,5-difluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]-4-nitrobenzamide?
The InChIKey is XXCSHQLTAYETFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2N2O4S/c13-9-7-11(16(19)20)10(14)6-8(9)12(18)15-2-5-21-4-1-3-17/h6-7,17H,1-5H2,(H,15,18).
What are the key properties of 2,5-difluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]-4-nitrobenzamide?
2,5-difluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]-4-nitrobenzamide has a molecular weight of 320.32 g/mol, XLogP of 1.72, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-difluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]-4-nitrobenzamide is sourced from PubChem (CID 106305789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).