2-fluoro-4,5-dimethoxy-N-[2-(1-methylimidazol-2-yl)sulfanylphenyl]benzenesulfonamide

C18H18FN3O4S2 — CID 56556445

IUPAC2-fluoro-4,5-dimethoxy-N-[2-(1-methylimidazol-2-yl)sulfanylphenyl]benzenesulfonamide
SMILESCOc1cc(F)c(S(=O)(=O)Nc2ccccc2Sc2nccn2C)cc1OC
InChIInChI=1S/C18H18FN3O4S2/c1-22-9-8-20-18(22)27-16-7-5-4-6-13(16)21-28(23,24)17-11-15(26-3)14(25-2)10-12(17)19/h4-11,21H,1-3H3
InChIKeyNATYYGKSALHDBN-UHFFFAOYSA-N
MW423.49 g/mol
LogP3.53
Rot. Bonds7

About 2-fluoro-4,5-dimethoxy-N-[2-(1-methylimidazol-2-yl)sulfanylphenyl]benzenesulfonamide

2-fluoro-4,5-dimethoxy-N-[2-(1-methylimidazol-2-yl)sulfanylphenyl]benzenesulfonamide (PubChem CID 56556445) has the molecular formula C18H18FN3O4S2 and a molecular weight of 423.49 g/mol. Its IUPAC name is 2-fluoro-4,5-dimethoxy-N-[2-(1-methylimidazol-2-yl)sulfanylphenyl]benzenesulfonamide.

Molecular Properties

Compound Name2-fluoro-4,5-dimethoxy-N-[2-(1-methylimidazol-2-yl)sulfanylphenyl]benzenesulfonamide
PubChem CID56556445
Molecular FormulaC18H18FN3O4S2
Molecular Weight423.49 g/mol
Exact Mass423.07
IUPAC Name2-fluoro-4,5-dimethoxy-N-[2-(1-methylimidazol-2-yl)sulfanylphenyl]benzenesulfonamide
SMILESCOc1cc(F)c(S(=O)(=O)Nc2ccccc2Sc2nccn2C)cc1OC
InChIInChI=1S/C18H18FN3O4S2/c1-22-9-8-20-18(22)27-16-7-5-4-6-13(16)21-28(23,24)17-11-15(26-3)14(25-2)10-12(17)19/h4-11,21H,1-3H3
InChIKeyNATYYGKSALHDBN-UHFFFAOYSA-N
XLogP3.53
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.49
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4,5-dimethoxy-N-[2-(1-methylimidazol-2-yl)sulfanylphenyl]benzenesulfonamide?
The IUPAC name of 2-fluoro-4,5-dimethoxy-N-[2-(1-methylimidazol-2-yl)sulfanylphenyl]benzenesulfonamide (CID 56556445) is 2-fluoro-4,5-dimethoxy-N-[2-(1-methylimidazol-2-yl)sulfanylphenyl]benzenesulfonamide.
What is the SMILES notation for 2-fluoro-4,5-dimethoxy-N-[2-(1-methylimidazol-2-yl)sulfanylphenyl]benzenesulfonamide?
The canonical SMILES for 2-fluoro-4,5-dimethoxy-N-[2-(1-methylimidazol-2-yl)sulfanylphenyl]benzenesulfonamide is COc1cc(F)c(S(=O)(=O)Nc2ccccc2Sc2nccn2C)cc1OC.
What is the InChIKey of 2-fluoro-4,5-dimethoxy-N-[2-(1-methylimidazol-2-yl)sulfanylphenyl]benzenesulfonamide?
The InChIKey is NATYYGKSALHDBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN3O4S2/c1-22-9-8-20-18(22)27-16-7-5-4-6-13(16)21-28(23,24)17-11-15(26-3)14(25-2)10-12(17)19/h4-11,21H,1-3H3.
What are the key properties of 2-fluoro-4,5-dimethoxy-N-[2-(1-methylimidazol-2-yl)sulfanylphenyl]benzenesulfonamide?
2-fluoro-4,5-dimethoxy-N-[2-(1-methylimidazol-2-yl)sulfanylphenyl]benzenesulfonamide has a molecular weight of 423.49 g/mol, XLogP of 3.53, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4,5-dimethoxy-N-[2-(1-methylimidazol-2-yl)sulfanylphenyl]benzenesulfonamide is sourced from PubChem (CID 56556445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).