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

C13H9ClF3NO2S — CID 5179910

IUPACN-[(3-chloro-2,6-difluorophenyl)methyl]-3-fluorobenzenesulfonamide
SMILESO=S(=O)(NCc1c(F)ccc(Cl)c1F)c1cccc(F)c1
InChIInChI=1S/C13H9ClF3NO2S/c14-11-4-5-12(16)10(13(11)17)7-18-21(19,20)9-3-1-2-8(15)6-9/h1-6,18H,7H2
InChIKeyCGXFGZPAAZQKGD-UHFFFAOYSA-N
MW335.73 g/mol
LogP3.24
Rot. Bonds4

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

N-[(3-chloro-2,6-difluorophenyl)methyl]-3-fluorobenzenesulfonamide (PubChem CID 5179910) has the molecular formula C13H9ClF3NO2S and a molecular weight of 335.73 g/mol. Its IUPAC name is N-[(3-chloro-2,6-difluorophenyl)methyl]-3-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[(3-chloro-2,6-difluorophenyl)methyl]-3-fluorobenzenesulfonamide
PubChem CID5179910
Molecular FormulaC13H9ClF3NO2S
Molecular Weight335.73 g/mol
Exact Mass335.00
IUPAC NameN-[(3-chloro-2,6-difluorophenyl)methyl]-3-fluorobenzenesulfonamide
SMILESO=S(=O)(NCc1c(F)ccc(Cl)c1F)c1cccc(F)c1
InChIInChI=1S/C13H9ClF3NO2S/c14-11-4-5-12(16)10(13(11)17)7-18-21(19,20)9-3-1-2-8(15)6-9/h1-6,18H,7H2
InChIKeyCGXFGZPAAZQKGD-UHFFFAOYSA-N
XLogP3.24
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.73
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

N-[(3-chloro-2,6-difluorophenyl)methyl]-2-fluorobenzenesulfonamide
CID 5239900
2,4-dichloro-N-[(3-chloro-2,6-difluorophenyl)methyl]benzenesulfonamide
CID 3710216
N-[(3,5-dichlorophenyl)methyl]-3-fluorobenzenesulfonamide
CID 3858076
N-[(2-chlorophenyl)methyl]-3-fluorobenzenesulfonamide
CID 3851131
3-fluoro-N-[2-[(3-fluorophenyl)sulfonylamino]ethyl]benzenesulfonamide
CID 30170522
3-chloro-N-[(2,5-difluorophenyl)methyl]benzenesulfonamide
CID 110781006
3-fluoro-N-[(3-fluorophenyl)methyl]benzenesulfonamide
CID 25046873
N-[(3-chloro-2,6-difluorophenyl)methyl]-2-nitrobenzenesulfonamide
CID 3773427
N-[(2,6-difluorophenyl)methyl]-3-methylbenzenesulfonamide
CID 3680647
3-amino-4-chloro-N-[(3-fluorophenyl)methyl]benzenesulfonamide
CID 28970051
3-fluoro-N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]benzenesulfonamide
CID 3857699
3-chloro-N-[(2,5-difluorophenyl)methyl]-4-fluorobenzenesulfonamide
CID 25047062

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-2,6-difluorophenyl)methyl]-3-fluorobenzenesulfonamide?
The IUPAC name of N-[(3-chloro-2,6-difluorophenyl)methyl]-3-fluorobenzenesulfonamide (CID 5179910) is N-[(3-chloro-2,6-difluorophenyl)methyl]-3-fluorobenzenesulfonamide.
What is the SMILES notation for N-[(3-chloro-2,6-difluorophenyl)methyl]-3-fluorobenzenesulfonamide?
The canonical SMILES for N-[(3-chloro-2,6-difluorophenyl)methyl]-3-fluorobenzenesulfonamide is O=S(=O)(NCc1c(F)ccc(Cl)c1F)c1cccc(F)c1.
What is the InChIKey of N-[(3-chloro-2,6-difluorophenyl)methyl]-3-fluorobenzenesulfonamide?
The InChIKey is CGXFGZPAAZQKGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClF3NO2S/c14-11-4-5-12(16)10(13(11)17)7-18-21(19,20)9-3-1-2-8(15)6-9/h1-6,18H,7H2.
What are the key properties of N-[(3-chloro-2,6-difluorophenyl)methyl]-3-fluorobenzenesulfonamide?
N-[(3-chloro-2,6-difluorophenyl)methyl]-3-fluorobenzenesulfonamide has a molecular weight of 335.73 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-2,6-difluorophenyl)methyl]-3-fluorobenzenesulfonamide is sourced from PubChem (CID 5179910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).