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

C23H23F2N3O4S — CID 68530946

IUPACN-[(3,4-difluorophenyl)methyl]-2-[(5-ethoxy-3-pyridinyl)sulfamoyl]-N-ethylbenzamide
SMILESCCOc1cncc(NS(=O)(=O)c2ccccc2C(=O)N(CC)Cc2ccc(F)c(F)c2)c1
InChIInChI=1S/C23H23F2N3O4S/c1-3-28(15-16-9-10-20(24)21(25)11-16)23(29)19-7-5-6-8-22(19)33(30,31)27-17-12-18(32-4-2)14-26-13-17/h5-14,27H,3-4,15H2,1-2H3
InChIKeyIMCKEQRRLKILQM-UHFFFAOYSA-N
MW475.52 g/mol
LogP4.22
Rot. Bonds9

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

N-[(3,4-difluorophenyl)methyl]-2-[(5-ethoxy-3-pyridinyl)sulfamoyl]-N-ethylbenzamide (PubChem CID 68530946) has the molecular formula C23H23F2N3O4S and a molecular weight of 475.52 g/mol. Its IUPAC name is N-[(3,4-difluorophenyl)methyl]-2-[(5-ethoxy-3-pyridinyl)sulfamoyl]-N-ethylbenzamide.

Molecular Properties

Compound NameN-[(3,4-difluorophenyl)methyl]-2-[(5-ethoxy-3-pyridinyl)sulfamoyl]-N-ethylbenzamide
PubChem CID68530946
Molecular FormulaC23H23F2N3O4S
Molecular Weight475.52 g/mol
Exact Mass475.14
IUPAC NameN-[(3,4-difluorophenyl)methyl]-2-[(5-ethoxy-3-pyridinyl)sulfamoyl]-N-ethylbenzamide
SMILESCCOc1cncc(NS(=O)(=O)c2ccccc2C(=O)N(CC)Cc2ccc(F)c(F)c2)c1
InChIInChI=1S/C23H23F2N3O4S/c1-3-28(15-16-9-10-20(24)21(25)11-16)23(29)19-7-5-6-8-22(19)33(30,31)27-17-12-18(32-4-2)14-26-13-17/h5-14,27H,3-4,15H2,1-2H3
InChIKeyIMCKEQRRLKILQM-UHFFFAOYSA-N
XLogP4.22
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.52
LogP ≤ 54.22
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-ethylbenzamide?
The IUPAC name of N-[(3,4-difluorophenyl)methyl]-2-[(5-ethoxy-3-pyridinyl)sulfamoyl]-N-ethylbenzamide (CID 68530946) is N-[(3,4-difluorophenyl)methyl]-2-[(5-ethoxy-3-pyridinyl)sulfamoyl]-N-ethylbenzamide.
What is the SMILES notation for N-[(3,4-difluorophenyl)methyl]-2-[(5-ethoxy-3-pyridinyl)sulfamoyl]-N-ethylbenzamide?
The canonical SMILES for N-[(3,4-difluorophenyl)methyl]-2-[(5-ethoxy-3-pyridinyl)sulfamoyl]-N-ethylbenzamide is CCOc1cncc(NS(=O)(=O)c2ccccc2C(=O)N(CC)Cc2ccc(F)c(F)c2)c1.
What is the InChIKey of N-[(3,4-difluorophenyl)methyl]-2-[(5-ethoxy-3-pyridinyl)sulfamoyl]-N-ethylbenzamide?
The InChIKey is IMCKEQRRLKILQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F2N3O4S/c1-3-28(15-16-9-10-20(24)21(25)11-16)23(29)19-7-5-6-8-22(19)33(30,31)27-17-12-18(32-4-2)14-26-13-17/h5-14,27H,3-4,15H2,1-2H3.
What are the key properties of N-[(3,4-difluorophenyl)methyl]-2-[(5-ethoxy-3-pyridinyl)sulfamoyl]-N-ethylbenzamide?
N-[(3,4-difluorophenyl)methyl]-2-[(5-ethoxy-3-pyridinyl)sulfamoyl]-N-ethylbenzamide has a molecular weight of 475.52 g/mol, XLogP of 4.22, 9 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-ethylbenzamide is sourced from PubChem (CID 68530946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).