N-[(2,5-difluorophenyl)methyl]-2-nitrobenzenesulfonamide

C13H10F2N2O4S — CID 3768703

IUPACN-[(2,5-difluorophenyl)methyl]-2-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1ccccc1S(=O)(=O)NCc1cc(F)ccc1F
InChIInChI=1S/C13H10F2N2O4S/c14-10-5-6-11(15)9(7-10)8-16-22(20,21)13-4-2-1-3-12(13)17(18)19/h1-7,16H,8H2
InChIKeyPZCCDSHZKRCRQQ-UHFFFAOYSA-N
MW328.30 g/mol
LogP2.35
Rot. Bonds5

About N-[(2,5-difluorophenyl)methyl]-2-nitrobenzenesulfonamide

N-[(2,5-difluorophenyl)methyl]-2-nitrobenzenesulfonamide (PubChem CID 3768703) has the molecular formula C13H10F2N2O4S and a molecular weight of 328.30 g/mol. Its IUPAC name is N-[(2,5-difluorophenyl)methyl]-2-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[(2,5-difluorophenyl)methyl]-2-nitrobenzenesulfonamide
PubChem CID3768703
Molecular FormulaC13H10F2N2O4S
Molecular Weight328.30 g/mol
Exact Mass328.03
IUPAC NameN-[(2,5-difluorophenyl)methyl]-2-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1ccccc1S(=O)(=O)NCc1cc(F)ccc1F
InChIInChI=1S/C13H10F2N2O4S/c14-10-5-6-11(15)9(7-10)8-16-22(20,21)13-4-2-1-3-12(13)17(18)19/h1-7,16H,8H2
InChIKeyPZCCDSHZKRCRQQ-UHFFFAOYSA-N
XLogP2.35
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.30
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

N-[(2-fluorophenyl)methyl]-2-nitrobenzenesulfonamide
CID 2578365
N-[(2,5-difluorophenyl)methyl]-2-(2-nitrophenyl)ethanamine
CID 63793575
N-[(3-chloro-2,6-difluorophenyl)methyl]-2-nitrobenzenesulfonamide
CID 3773427
N-[(2-fluorophenyl)methyl]-4-methoxy-2-nitrobenzenesulfonamide
CID 31068793
4-chloro-N-[(2,5-difluorophenyl)methyl]benzenesulfonamide
CID 110780979
N-[(2,5-difluorophenyl)methyl]-1-(5-fluoro-2-nitrophenyl)methanamine
CID 63796050
2-chloro-N-[(2,5-difluorophenyl)methyl]-6-nitroaniline
CID 63795168
N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-nitrobenzenesulfonamide
CID 3603975
2-nitro-N-[4-[(2-nitrophenyl)sulfonylamino]butyl]benzenesulfonamide
CID 3955828
2-nitro-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzenesulfonamide
CID 38258386
2,5-difluoro-N-[(2-nitrophenyl)methyl]aniline
CID 28574528
N-(4-fluoro-2-iodophenyl)-2-nitrobenzenesulfonamide
CID 79758552

Frequently Asked Questions

What is the IUPAC name of N-[(2,5-difluorophenyl)methyl]-2-nitrobenzenesulfonamide?
The IUPAC name of N-[(2,5-difluorophenyl)methyl]-2-nitrobenzenesulfonamide (CID 3768703) is N-[(2,5-difluorophenyl)methyl]-2-nitrobenzenesulfonamide.
What is the SMILES notation for N-[(2,5-difluorophenyl)methyl]-2-nitrobenzenesulfonamide?
The canonical SMILES for N-[(2,5-difluorophenyl)methyl]-2-nitrobenzenesulfonamide is O=[N+]([O-])c1ccccc1S(=O)(=O)NCc1cc(F)ccc1F.
What is the InChIKey of N-[(2,5-difluorophenyl)methyl]-2-nitrobenzenesulfonamide?
The InChIKey is PZCCDSHZKRCRQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F2N2O4S/c14-10-5-6-11(15)9(7-10)8-16-22(20,21)13-4-2-1-3-12(13)17(18)19/h1-7,16H,8H2.
What are the key properties of N-[(2,5-difluorophenyl)methyl]-2-nitrobenzenesulfonamide?
N-[(2,5-difluorophenyl)methyl]-2-nitrobenzenesulfonamide has a molecular weight of 328.30 g/mol, XLogP of 2.35, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,5-difluorophenyl)methyl]-2-nitrobenzenesulfonamide is sourced from PubChem (CID 3768703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).