N-[(3-chloro-2,6-difluorophenyl)methyl]-2-nitrobenzenesulfonamide

C13H9ClF2N2O4S — CID 3773427

IUPACN-[(3-chloro-2,6-difluorophenyl)methyl]-2-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1ccccc1S(=O)(=O)NCc1c(F)ccc(Cl)c1F
InChIInChI=1S/C13H9ClF2N2O4S/c14-9-5-6-10(15)8(13(9)16)7-17-23(21,22)12-4-2-1-3-11(12)18(19)20/h1-6,17H,7H2
InChIKeyBSKXGFVHJHKCSS-UHFFFAOYSA-N
MW362.74 g/mol
LogP3.00
Rot. Bonds5

About N-[(3-chloro-2,6-difluorophenyl)methyl]-2-nitrobenzenesulfonamide

N-[(3-chloro-2,6-difluorophenyl)methyl]-2-nitrobenzenesulfonamide (PubChem CID 3773427) has the molecular formula C13H9ClF2N2O4S and a molecular weight of 362.74 g/mol. Its IUPAC name is N-[(3-chloro-2,6-difluorophenyl)methyl]-2-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[(3-chloro-2,6-difluorophenyl)methyl]-2-nitrobenzenesulfonamide
PubChem CID3773427
Molecular FormulaC13H9ClF2N2O4S
Molecular Weight362.74 g/mol
Exact Mass361.99
IUPAC NameN-[(3-chloro-2,6-difluorophenyl)methyl]-2-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1ccccc1S(=O)(=O)NCc1c(F)ccc(Cl)c1F
InChIInChI=1S/C13H9ClF2N2O4S/c14-9-5-6-10(15)8(13(9)16)7-17-23(21,22)12-4-2-1-3-11(12)18(19)20/h1-6,17H,7H2
InChIKeyBSKXGFVHJHKCSS-UHFFFAOYSA-N
XLogP3.00
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.74
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', '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

N-[(3-chloro-2,6-difluorophenyl)methyl]-2-fluorobenzenesulfonamide
CID 5239900
N-[(2-fluorophenyl)methyl]-2-nitrobenzenesulfonamide
CID 2578365
2,4-dichloro-N-[(3-chloro-2,6-difluorophenyl)methyl]benzenesulfonamide
CID 3710216
N-[(2,5-difluorophenyl)methyl]-2-nitrobenzenesulfonamide
CID 3768703
N-[(3-chloro-2,6-difluorophenyl)methyl]-3-fluorobenzenesulfonamide
CID 5179910
2-nitro-N-[4-[(2-nitrophenyl)sulfonylamino]butyl]benzenesulfonamide
CID 3955828
2,5-dichloro-N-[2-(2-nitroanilino)ethyl]benzenesulfonamide
CID 9031200
N-[(2-chloro-6-fluorophenyl)methyl]-2-cyanobenzenesulfonamide
CID 3451812
N-(4-chlorophenyl)-2-[(2-nitrophenyl)sulfonylamino]acetamide
CID 127031219
N-[3-(3,4-dichlorophenyl)prop-2-ynyl]-2-nitrobenzenesulfonamide
CID 51031411
N-(3-methyl-2-oxobut-3-enyl)-2-nitrobenzenesulfonamide
CID 71423746
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-nitrobenzenesulfonamide
CID 26540843

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-2,6-difluorophenyl)methyl]-2-nitrobenzenesulfonamide?
The IUPAC name of N-[(3-chloro-2,6-difluorophenyl)methyl]-2-nitrobenzenesulfonamide (CID 3773427) is N-[(3-chloro-2,6-difluorophenyl)methyl]-2-nitrobenzenesulfonamide.
What is the SMILES notation for N-[(3-chloro-2,6-difluorophenyl)methyl]-2-nitrobenzenesulfonamide?
The canonical SMILES for N-[(3-chloro-2,6-difluorophenyl)methyl]-2-nitrobenzenesulfonamide is O=[N+]([O-])c1ccccc1S(=O)(=O)NCc1c(F)ccc(Cl)c1F.
What is the InChIKey of N-[(3-chloro-2,6-difluorophenyl)methyl]-2-nitrobenzenesulfonamide?
The InChIKey is BSKXGFVHJHKCSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClF2N2O4S/c14-9-5-6-10(15)8(13(9)16)7-17-23(21,22)12-4-2-1-3-11(12)18(19)20/h1-6,17H,7H2.
What are the key properties of N-[(3-chloro-2,6-difluorophenyl)methyl]-2-nitrobenzenesulfonamide?
N-[(3-chloro-2,6-difluorophenyl)methyl]-2-nitrobenzenesulfonamide has a molecular weight of 362.74 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-2,6-difluorophenyl)methyl]-2-nitrobenzenesulfonamide is sourced from PubChem (CID 3773427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).