5-[2-[2-[(2-chlorophenyl)sulfonylcarbamoylamino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide

C27H20ClF3N4O4S — CID 118950634

IUPAC5-[2-[2-[(2-chlorophenyl)sulfonylcarbamoylamino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide
SMILESNC(=O)c1cc(-c2cccnc2CC(NC(=O)NS(=O)(=O)c2ccccc2Cl)c2cc(F)cc(F)c2)ccc1F
InChIInChI=1S/C27H20ClF3N4O4S/c28-21-5-1-2-6-25(21)40(38,39)35-27(37)34-23(16-10-17(29)13-18(30)11-16)14-24-19(4-3-9-33-24)15-7-8-22(31)20(12-15)26(32)36/h1-13,23H,14H2,(H2,32,36)(H2,34,35,37)
InChIKeyMFTWOWDBCUFBCT-UHFFFAOYSA-N
MW589.00 g/mol
LogP4.89
Rot. Bonds8

About 5-[2-[2-[(2-chlorophenyl)sulfonylcarbamoylamino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide

5-[2-[2-[(2-chlorophenyl)sulfonylcarbamoylamino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide (PubChem CID 118950634) has the molecular formula C27H20ClF3N4O4S and a molecular weight of 589.00 g/mol. Its IUPAC name is 5-[2-[2-[(2-chlorophenyl)sulfonylcarbamoylamino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide.

Molecular Properties

Compound Name5-[2-[2-[(2-chlorophenyl)sulfonylcarbamoylamino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide
PubChem CID118950634
Molecular FormulaC27H20ClF3N4O4S
Molecular Weight589.00 g/mol
Exact Mass588.08
IUPAC Name5-[2-[2-[(2-chlorophenyl)sulfonylcarbamoylamino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide
SMILESNC(=O)c1cc(-c2cccnc2CC(NC(=O)NS(=O)(=O)c2ccccc2Cl)c2cc(F)cc(F)c2)ccc1F
InChIInChI=1S/C27H20ClF3N4O4S/c28-21-5-1-2-6-25(21)40(38,39)35-27(37)34-23(16-10-17(29)13-18(30)11-16)14-24-19(4-3-9-33-24)15-7-8-22(31)20(12-15)26(32)36/h1-13,23H,14H2,(H2,32,36)(H2,34,35,37)
InChIKeyMFTWOWDBCUFBCT-UHFFFAOYSA-N
XLogP4.89
TPSA131.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.00
LogP ≤ 54.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

5-[2-[1-[(2-chlorophenyl)sulfonylcarbamoylamino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide
CID 118950632
5-[2-[2-[(2-chloroacetyl)amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide
CID 89351238
5-[2-[2-[[2-[3-(difluoromethyl)-4,4-difluoro-7-oxo-5,6-dihydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide
CID 89350695
3-[2-[2-(3,5-difluorophenyl)-2-[(2-phenylacetyl)amino]ethyl]-3-pyridinyl]benzamide
CID 71184999
5-[2-[2-(3,5-difluorophenyl)-2-[[2-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide
CID 89350597
1-[2-(3-bromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethyl]-3-(2-chlorophenyl)sulfonylurea
CID 118949975
5-[2-[2-(3,5-difluorophenyl)-1-[(3-hydroxy-2-phenylpropanoyl)amino]ethyl]-3-pyridinyl]-2-fluorobenzamide
CID 78023732
1-(2-chlorophenyl)sulfonyl-3-[(1S)-1-(3-isoquinolin-7-yl-2-pyridinyl)-2-phenylethyl]urea
CID 118950639
5-[2-[(1S)-1-(tert-butylsulfinylamino)-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide
CID 134345008
5-[2-[(1S)-1-[[2-(5,6-dichloro-2-oxo-3H-benzimidazol-1-yl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide
CID 71204380
1-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-ethoxyphenyl)-2-pyridinyl]ethyl]-3-(2-methylphenyl)sulfonylurea
CID 118950643
5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(5-methyl-3-phenyl-1H-pyrazol-4-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide
CID 71186771

Frequently Asked Questions

What is the IUPAC name of 5-[2-[2-[(2-chlorophenyl)sulfonylcarbamoylamino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide?
The IUPAC name of 5-[2-[2-[(2-chlorophenyl)sulfonylcarbamoylamino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide (CID 118950634) is 5-[2-[2-[(2-chlorophenyl)sulfonylcarbamoylamino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide.
What is the SMILES notation for 5-[2-[2-[(2-chlorophenyl)sulfonylcarbamoylamino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide?
The canonical SMILES for 5-[2-[2-[(2-chlorophenyl)sulfonylcarbamoylamino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide is NC(=O)c1cc(-c2cccnc2CC(NC(=O)NS(=O)(=O)c2ccccc2Cl)c2cc(F)cc(F)c2)ccc1F.
What is the InChIKey of 5-[2-[2-[(2-chlorophenyl)sulfonylcarbamoylamino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide?
The InChIKey is MFTWOWDBCUFBCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20ClF3N4O4S/c28-21-5-1-2-6-25(21)40(38,39)35-27(37)34-23(16-10-17(29)13-18(30)11-16)14-24-19(4-3-9-33-24)15-7-8-22(31)20(12-15)26(32)36/h1-13,23H,14H2,(H2,32,36)(H2,34,35,37).
What are the key properties of 5-[2-[2-[(2-chlorophenyl)sulfonylcarbamoylamino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide?
5-[2-[2-[(2-chlorophenyl)sulfonylcarbamoylamino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide has a molecular weight of 589.00 g/mol, XLogP of 4.89, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[2-[(2-chlorophenyl)sulfonylcarbamoylamino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide is sourced from PubChem (CID 118950634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).