N-[(3,4-difluorophenyl)methyl]-2-[(5-ethoxy-3-pyridinyl)sulfamoyl]-N-methylbenzamide

C22H21F2N3O4S — CID 58924010

IUPACN-[(3,4-difluorophenyl)methyl]-2-[(5-ethoxy-3-pyridinyl)sulfamoyl]-N-methylbenzamide
SMILESCCOc1cncc(NS(=O)(=O)c2ccccc2C(=O)N(C)Cc2ccc(F)c(F)c2)c1
InChIInChI=1S/C22H21F2N3O4S/c1-3-31-17-11-16(12-25-13-17)26-32(29,30)21-7-5-4-6-18(21)22(28)27(2)14-15-8-9-19(23)20(24)10-15/h4-13,26H,3,14H2,1-2H3
InChIKeyQWCBQIYPSKLQGZ-UHFFFAOYSA-N
MW461.49 g/mol
LogP3.83
Rot. Bonds8

About N-[(3,4-difluorophenyl)methyl]-2-[(5-ethoxy-3-pyridinyl)sulfamoyl]-N-methylbenzamide

N-[(3,4-difluorophenyl)methyl]-2-[(5-ethoxy-3-pyridinyl)sulfamoyl]-N-methylbenzamide (PubChem CID 58924010) has the molecular formula C22H21F2N3O4S and a molecular weight of 461.49 g/mol. Its IUPAC name is N-[(3,4-difluorophenyl)methyl]-2-[(5-ethoxy-3-pyridinyl)sulfamoyl]-N-methylbenzamide.

Molecular Properties

Compound NameN-[(3,4-difluorophenyl)methyl]-2-[(5-ethoxy-3-pyridinyl)sulfamoyl]-N-methylbenzamide
PubChem CID58924010
Molecular FormulaC22H21F2N3O4S
Molecular Weight461.49 g/mol
Exact Mass461.12
IUPAC NameN-[(3,4-difluorophenyl)methyl]-2-[(5-ethoxy-3-pyridinyl)sulfamoyl]-N-methylbenzamide
SMILESCCOc1cncc(NS(=O)(=O)c2ccccc2C(=O)N(C)Cc2ccc(F)c(F)c2)c1
InChIInChI=1S/C22H21F2N3O4S/c1-3-31-17-11-16(12-25-13-17)26-32(29,30)21-7-5-4-6-18(21)22(28)27(2)14-15-8-9-19(23)20(24)10-15/h4-13,26H,3,14H2,1-2H3
InChIKeyQWCBQIYPSKLQGZ-UHFFFAOYSA-N
XLogP3.83
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.49
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3,4-difluorophenyl)methyl]-2-[(5-ethoxy-3-pyridinyl)sulfamoyl]-N-methylbenzamide?
The IUPAC name of N-[(3,4-difluorophenyl)methyl]-2-[(5-ethoxy-3-pyridinyl)sulfamoyl]-N-methylbenzamide (CID 58924010) is N-[(3,4-difluorophenyl)methyl]-2-[(5-ethoxy-3-pyridinyl)sulfamoyl]-N-methylbenzamide.
What is the SMILES notation for N-[(3,4-difluorophenyl)methyl]-2-[(5-ethoxy-3-pyridinyl)sulfamoyl]-N-methylbenzamide?
The canonical SMILES for N-[(3,4-difluorophenyl)methyl]-2-[(5-ethoxy-3-pyridinyl)sulfamoyl]-N-methylbenzamide is CCOc1cncc(NS(=O)(=O)c2ccccc2C(=O)N(C)Cc2ccc(F)c(F)c2)c1.
What is the InChIKey of N-[(3,4-difluorophenyl)methyl]-2-[(5-ethoxy-3-pyridinyl)sulfamoyl]-N-methylbenzamide?
The InChIKey is QWCBQIYPSKLQGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F2N3O4S/c1-3-31-17-11-16(12-25-13-17)26-32(29,30)21-7-5-4-6-18(21)22(28)27(2)14-15-8-9-19(23)20(24)10-15/h4-13,26H,3,14H2,1-2H3.
What are the key properties of N-[(3,4-difluorophenyl)methyl]-2-[(5-ethoxy-3-pyridinyl)sulfamoyl]-N-methylbenzamide?
N-[(3,4-difluorophenyl)methyl]-2-[(5-ethoxy-3-pyridinyl)sulfamoyl]-N-methylbenzamide has a molecular weight of 461.49 g/mol, XLogP of 3.83, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-difluorophenyl)methyl]-2-[(5-ethoxy-3-pyridinyl)sulfamoyl]-N-methylbenzamide is sourced from PubChem (CID 58924010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).