N-[2-(3,4-difluoroanilino)-2-oxoethyl]-4-[[(2R)-oxolan-2-yl]methylsulfamoyl]benzamide

C20H21F2N3O5S — CID 40861903

IUPACN-[2-(3,4-difluoroanilino)-2-oxoethyl]-4-[[(2R)-oxolan-2-yl]methylsulfamoyl]benzamide
SMILESO=C(CNC(=O)c1ccc(S(=O)(=O)NC[C@H]2CCCO2)cc1)Nc1ccc(F)c(F)c1
InChIInChI=1S/C20H21F2N3O5S/c21-17-8-5-14(10-18(17)22)25-19(26)12-23-20(27)13-3-6-16(7-4-13)31(28,29)24-11-15-2-1-9-30-15/h3-8,10,15,24H,1-2,9,11-12H2,(H,23,27)(H,25,26)/t15-/m1/s1
InChIKeyFHHRWHLUSRFERF-OAHLLOKOSA-N
MW453.47 g/mol
LogP1.79
Rot. Bonds8

About N-[2-(3,4-difluoroanilino)-2-oxoethyl]-4-[[(2R)-oxolan-2-yl]methylsulfamoyl]benzamide

N-[2-(3,4-difluoroanilino)-2-oxoethyl]-4-[[(2R)-oxolan-2-yl]methylsulfamoyl]benzamide (PubChem CID 40861903) has the molecular formula C20H21F2N3O5S and a molecular weight of 453.47 g/mol. Its IUPAC name is N-[2-(3,4-difluoroanilino)-2-oxoethyl]-4-[[(2R)-oxolan-2-yl]methylsulfamoyl]benzamide.

Molecular Properties

Compound NameN-[2-(3,4-difluoroanilino)-2-oxoethyl]-4-[[(2R)-oxolan-2-yl]methylsulfamoyl]benzamide
PubChem CID40861903
Molecular FormulaC20H21F2N3O5S
Molecular Weight453.47 g/mol
Exact Mass453.12
IUPAC NameN-[2-(3,4-difluoroanilino)-2-oxoethyl]-4-[[(2R)-oxolan-2-yl]methylsulfamoyl]benzamide
SMILESO=C(CNC(=O)c1ccc(S(=O)(=O)NC[C@H]2CCCO2)cc1)Nc1ccc(F)c(F)c1
InChIInChI=1S/C20H21F2N3O5S/c21-17-8-5-14(10-18(17)22)25-19(26)12-23-20(27)13-3-6-16(7-4-13)31(28,29)24-11-15-2-1-9-30-15/h3-8,10,15,24H,1-2,9,11-12H2,(H,23,27)(H,25,26)/t15-/m1/s1
InChIKeyFHHRWHLUSRFERF-OAHLLOKOSA-N
XLogP1.79
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.47
LogP ≤ 51.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(ethylamino)-2-oxoethyl]-4-[[(2S)-oxolan-2-yl]methylsulfamoyl]benzamide
CID 9224830
4-chloro-N-(3,4-difluorophenyl)-3-(oxolan-2-ylmethylsulfamoyl)benzamide
CID 46798639
N-[3-oxo-3-[4-(oxolan-2-ylmethylsulfamoyl)anilino]propyl]benzamide
CID 17154597
4-[(4-fluoro-3-methylphenyl)sulfonylamino]-N-(oxolan-2-ylmethyl)benzamide
CID 4658013
N-(1,3-benzodioxol-5-yl)-4-[[(2S)-oxolan-2-yl]methylsulfamoyl]benzamide
CID 1077889
2-fluoro-N-[4-[[(2S)-oxolan-2-yl]methylsulfamoyl]phenyl]benzamide
CID 1094176
N-(2-acetamidoethyl)-4-[[(2S)-oxolan-2-yl]methylsulfamoyl]benzamide
CID 41129794
N-(2,6-dimethylphenyl)-4-(oxolan-2-ylmethylsulfamoyl)benzamide
CID 109060029
N-[2-(4-fluorophenyl)ethyl]-4-[[(2S)-oxolan-2-yl]methylsulfamoyl]benzamide
CID 9392189
3-fluoro-N-[4-[[(2S)-oxolan-2-yl]methylsulfamoyl]phenyl]benzamide
CID 1094225
4-[[(2R)-oxolan-2-yl]methylsulfamoyl]-N-(pyridin-4-ylmethyl)benzamide
CID 9117546
2-(4-methylphenyl)-N-[4-[[(2S)-oxolan-2-yl]methylsulfamoyl]phenyl]acetamide
CID 1025737

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-difluoroanilino)-2-oxoethyl]-4-[[(2R)-oxolan-2-yl]methylsulfamoyl]benzamide?
The IUPAC name of N-[2-(3,4-difluoroanilino)-2-oxoethyl]-4-[[(2R)-oxolan-2-yl]methylsulfamoyl]benzamide (CID 40861903) is N-[2-(3,4-difluoroanilino)-2-oxoethyl]-4-[[(2R)-oxolan-2-yl]methylsulfamoyl]benzamide.
What is the SMILES notation for N-[2-(3,4-difluoroanilino)-2-oxoethyl]-4-[[(2R)-oxolan-2-yl]methylsulfamoyl]benzamide?
The canonical SMILES for N-[2-(3,4-difluoroanilino)-2-oxoethyl]-4-[[(2R)-oxolan-2-yl]methylsulfamoyl]benzamide is O=C(CNC(=O)c1ccc(S(=O)(=O)NC[C@H]2CCCO2)cc1)Nc1ccc(F)c(F)c1.
What is the InChIKey of N-[2-(3,4-difluoroanilino)-2-oxoethyl]-4-[[(2R)-oxolan-2-yl]methylsulfamoyl]benzamide?
The InChIKey is FHHRWHLUSRFERF-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H21F2N3O5S/c21-17-8-5-14(10-18(17)22)25-19(26)12-23-20(27)13-3-6-16(7-4-13)31(28,29)24-11-15-2-1-9-30-15/h3-8,10,15,24H,1-2,9,11-12H2,(H,23,27)(H,25,26)/t15-/m1/s1.
What are the key properties of N-[2-(3,4-difluoroanilino)-2-oxoethyl]-4-[[(2R)-oxolan-2-yl]methylsulfamoyl]benzamide?
N-[2-(3,4-difluoroanilino)-2-oxoethyl]-4-[[(2R)-oxolan-2-yl]methylsulfamoyl]benzamide has a molecular weight of 453.47 g/mol, XLogP of 1.79, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-difluoroanilino)-2-oxoethyl]-4-[[(2R)-oxolan-2-yl]methylsulfamoyl]benzamide is sourced from PubChem (CID 40861903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).