4-fluoro-N-(furan-2-ylmethyl)-N-[(2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide

C21H17FN2O4S — CID 4901401

IUPAC4-fluoro-N-(furan-2-ylmethyl)-N-[(2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide
SMILESO=c1[nH]c2ccccc2cc1CN(Cc1ccco1)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C21H17FN2O4S/c22-17-7-9-19(10-8-17)29(26,27)24(14-18-5-3-11-28-18)13-16-12-15-4-1-2-6-20(15)23-21(16)25/h1-12H,13-14H2,(H,23,25)
InChIKeyIAIWHOLWMCJGRD-UHFFFAOYSA-N
MW412.44 g/mol
LogP3.65
Rot. Bonds6

About 4-fluoro-N-(furan-2-ylmethyl)-N-[(2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide

4-fluoro-N-(furan-2-ylmethyl)-N-[(2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide (PubChem CID 4901401) has the molecular formula C21H17FN2O4S and a molecular weight of 412.44 g/mol. Its IUPAC name is 4-fluoro-N-(furan-2-ylmethyl)-N-[(2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-N-(furan-2-ylmethyl)-N-[(2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide
PubChem CID4901401
Molecular FormulaC21H17FN2O4S
Molecular Weight412.44 g/mol
Exact Mass412.09
IUPAC Name4-fluoro-N-(furan-2-ylmethyl)-N-[(2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide
SMILESO=c1[nH]c2ccccc2cc1CN(Cc1ccco1)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C21H17FN2O4S/c22-17-7-9-19(10-8-17)29(26,27)24(14-18-5-3-11-28-18)13-16-12-15-4-1-2-6-20(15)23-21(16)25/h1-12H,13-14H2,(H,23,25)
InChIKeyIAIWHOLWMCJGRD-UHFFFAOYSA-N
XLogP3.65
TPSA83.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.44
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-(furan-2-ylmethyl)-N-[(2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide?
The IUPAC name of 4-fluoro-N-(furan-2-ylmethyl)-N-[(2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide (CID 4901401) is 4-fluoro-N-(furan-2-ylmethyl)-N-[(2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 4-fluoro-N-(furan-2-ylmethyl)-N-[(2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide?
The canonical SMILES for 4-fluoro-N-(furan-2-ylmethyl)-N-[(2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide is O=c1[nH]c2ccccc2cc1CN(Cc1ccco1)S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of 4-fluoro-N-(furan-2-ylmethyl)-N-[(2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide?
The InChIKey is IAIWHOLWMCJGRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN2O4S/c22-17-7-9-19(10-8-17)29(26,27)24(14-18-5-3-11-28-18)13-16-12-15-4-1-2-6-20(15)23-21(16)25/h1-12H,13-14H2,(H,23,25).
What are the key properties of 4-fluoro-N-(furan-2-ylmethyl)-N-[(2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide?
4-fluoro-N-(furan-2-ylmethyl)-N-[(2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide has a molecular weight of 412.44 g/mol, XLogP of 3.65, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-(furan-2-ylmethyl)-N-[(2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 4901401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).