N-[(2-chlorophenyl)methyl]-2,3,5,6-tetrafluoro-4-methoxy-N-methylbenzenesulfonamide

C15H12ClF4NO3S — CID 18191880

IUPACN-[(2-chlorophenyl)methyl]-2,3,5,6-tetrafluoro-4-methoxy-N-methylbenzenesulfonamide
SMILESCOc1c(F)c(F)c(S(=O)(=O)N(C)Cc2ccccc2Cl)c(F)c1F
InChIInChI=1S/C15H12ClF4NO3S/c1-21(7-8-5-3-4-6-9(8)16)25(22,23)15-12(19)10(17)14(24-2)11(18)13(15)20/h3-6H,7H2,1-2H3
InChIKeyITTNUOMVGJGRCE-UHFFFAOYSA-N
MW397.78 g/mol
LogP3.73
Rot. Bonds5

About N-[(2-chlorophenyl)methyl]-2,3,5,6-tetrafluoro-4-methoxy-N-methylbenzenesulfonamide

N-[(2-chlorophenyl)methyl]-2,3,5,6-tetrafluoro-4-methoxy-N-methylbenzenesulfonamide (PubChem CID 18191880) has the molecular formula C15H12ClF4NO3S and a molecular weight of 397.78 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-2,3,5,6-tetrafluoro-4-methoxy-N-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methyl]-2,3,5,6-tetrafluoro-4-methoxy-N-methylbenzenesulfonamide
PubChem CID18191880
Molecular FormulaC15H12ClF4NO3S
Molecular Weight397.78 g/mol
Exact Mass397.02
IUPAC NameN-[(2-chlorophenyl)methyl]-2,3,5,6-tetrafluoro-4-methoxy-N-methylbenzenesulfonamide
SMILESCOc1c(F)c(F)c(S(=O)(=O)N(C)Cc2ccccc2Cl)c(F)c1F
InChIInChI=1S/C15H12ClF4NO3S/c1-21(7-8-5-3-4-6-9(8)16)25(22,23)15-12(19)10(17)14(24-2)11(18)13(15)20/h3-6H,7H2,1-2H3
InChIKeyITTNUOMVGJGRCE-UHFFFAOYSA-N
XLogP3.73
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.78
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-[(2-chlorophenyl)methyl]-N-methylbenzenesulfonamide
CID 7937774
N-[(2-chlorophenyl)methyl]-4-methoxy-N-methylbenzenesulfonamide
CID 7510019
N-[[4-(dimethylamino)phenyl]methyl]-2,3,5,6-tetrafluoro-4-methoxy-N-methylbenzenesulfonamide
CID 18194290
3-chloro-N-[(2-chlorophenyl)methyl]-4-methoxy-N-methylbenzenesulfonamide
CID 37497114
2-amino-N-[(2-chlorophenyl)methyl]-N,6-dimethylbenzenesulfonamide
CID 61106488
N-[(2-aminophenyl)methyl]-2-chloro-6-fluoro-N-methylbenzenesulfonamide
CID 86794996
3-amino-N-[(2-chlorophenyl)methyl]-N-methylbenzenesulfonamide
CID 61105167
4-bromo-N-[(2-chlorophenyl)methyl]-3-fluoro-N-methylbenzenesulfonamide
CID 103697187
4-bromo-2,6-dichloro-N-[(2-fluorophenyl)methyl]-N-methylbenzenesulfonamide
CID 30329132
4-(bromomethyl)-N-[(2-chlorophenyl)methyl]-N-methylbenzenesulfonamide
CID 65482585
N-[(2-chloro-4-fluorophenyl)methyl]-N-methylbenzenesulfonamide
CID 47096592
4-bromo-2,6-dichloro-N-[(2-methoxyphenyl)methyl]-N-methylbenzenesulfonamide
CID 30328481

Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-2,3,5,6-tetrafluoro-4-methoxy-N-methylbenzenesulfonamide?
The IUPAC name of N-[(2-chlorophenyl)methyl]-2,3,5,6-tetrafluoro-4-methoxy-N-methylbenzenesulfonamide (CID 18191880) is N-[(2-chlorophenyl)methyl]-2,3,5,6-tetrafluoro-4-methoxy-N-methylbenzenesulfonamide.
What is the SMILES notation for N-[(2-chlorophenyl)methyl]-2,3,5,6-tetrafluoro-4-methoxy-N-methylbenzenesulfonamide?
The canonical SMILES for N-[(2-chlorophenyl)methyl]-2,3,5,6-tetrafluoro-4-methoxy-N-methylbenzenesulfonamide is COc1c(F)c(F)c(S(=O)(=O)N(C)Cc2ccccc2Cl)c(F)c1F.
What is the InChIKey of N-[(2-chlorophenyl)methyl]-2,3,5,6-tetrafluoro-4-methoxy-N-methylbenzenesulfonamide?
The InChIKey is ITTNUOMVGJGRCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClF4NO3S/c1-21(7-8-5-3-4-6-9(8)16)25(22,23)15-12(19)10(17)14(24-2)11(18)13(15)20/h3-6H,7H2,1-2H3.
What are the key properties of N-[(2-chlorophenyl)methyl]-2,3,5,6-tetrafluoro-4-methoxy-N-methylbenzenesulfonamide?
N-[(2-chlorophenyl)methyl]-2,3,5,6-tetrafluoro-4-methoxy-N-methylbenzenesulfonamide has a molecular weight of 397.78 g/mol, XLogP of 3.73, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)methyl]-2,3,5,6-tetrafluoro-4-methoxy-N-methylbenzenesulfonamide is sourced from PubChem (CID 18191880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).