4-[[5-chloro-6-(2-methylpropoxy)-3-pyridinyl]amino]-5-ethanimidoyl-2-fluoro-N-methylsulfonylbenzamide

C19H22ClFN4O4S — CID 129177733

IUPAC4-[[5-chloro-6-(2-methylpropoxy)-3-pyridinyl]amino]-5-ethanimidoyl-2-fluoro-N-methylsulfonylbenzamide
SMILES[H]/N=C(\C)c1cc(C(=O)NS(C)(=O)=O)c(F)cc1Nc1cnc(OCC(C)C)c(Cl)c1
InChIInChI=1S/C19H22ClFN4O4S/c1-10(2)9-29-19-15(20)5-12(8-23-19)24-17-7-16(21)14(6-13(17)11(3)22)18(26)25-30(4,27)28/h5-8,10,22,24H,9H2,1-4H3,(H,25,26)/b22-11+
InChIKeyLVBFCAUXYKDJCB-SSDVNMTOSA-N
MW456.93 g/mol
LogP3.73
Rot. Bonds8

About 4-[[5-chloro-6-(2-methylpropoxy)-3-pyridinyl]amino]-5-ethanimidoyl-2-fluoro-N-methylsulfonylbenzamide

4-[[5-chloro-6-(2-methylpropoxy)-3-pyridinyl]amino]-5-ethanimidoyl-2-fluoro-N-methylsulfonylbenzamide (PubChem CID 129177733) has the molecular formula C19H22ClFN4O4S and a molecular weight of 456.93 g/mol. Its IUPAC name is 4-[[5-chloro-6-(2-methylpropoxy)-3-pyridinyl]amino]-5-ethanimidoyl-2-fluoro-N-methylsulfonylbenzamide.

Molecular Properties

Compound Name4-[[5-chloro-6-(2-methylpropoxy)-3-pyridinyl]amino]-5-ethanimidoyl-2-fluoro-N-methylsulfonylbenzamide
PubChem CID129177733
Molecular FormulaC19H22ClFN4O4S
Molecular Weight456.93 g/mol
Exact Mass456.10
IUPAC Name4-[[5-chloro-6-(2-methylpropoxy)-3-pyridinyl]amino]-5-ethanimidoyl-2-fluoro-N-methylsulfonylbenzamide
SMILES[H]/N=C(\C)c1cc(C(=O)NS(C)(=O)=O)c(F)cc1Nc1cnc(OCC(C)C)c(Cl)c1
InChIInChI=1S/C19H22ClFN4O4S/c1-10(2)9-29-19-15(20)5-12(8-23-19)24-17-7-16(21)14(6-13(17)11(3)22)18(26)25-30(4,27)28/h5-8,10,22,24H,9H2,1-4H3,(H,25,26)/b22-11+
InChIKeyLVBFCAUXYKDJCB-SSDVNMTOSA-N
XLogP3.73
TPSA121.24 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.93
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

5-chloro-4-[[5-chloro-6-(2-methylpropoxy)-3-pyridinyl]oxy]-2-fluoro-N-(methylsulfamoyl)benzamide
CID 72949434
5-chloro-4-[3-chloro-5-(2-methylpropoxy)indazol-1-yl]-2-fluoro-N-methylsulfonylbenzamide
CID 122458711
3-[5-chloro-6-(2-methylpropoxy)-3-pyridinyl]-N-methylsulfonyl-1H-indazole-6-carboxamide
CID 155526133
4-[5-chloro-6-(2,3,4-trifluorophenoxy)-3-pyridinyl]-2-fluoro-5-methyl-N-methylsulfonylbenzamide
CID 122422434
4-[(3,4-dichlorophenoxy)methyl]-2,5-difluoro-N-methylsulfonylbenzamide
CID 66667669
4-[5-chloro-6-[(2R)-1-phenylpropan-2-yl]oxy-3-pyridinyl]-2-fluoro-5-methoxy-N-methylsulfonylbenzamide
CID 122422366
4-(2,3-dichlorophenoxy)-2,5-difluoro-N-methylsulfonylbenzamide
CID 66667432
4-[5-chloro-6-(2,3,6-trifluorophenoxy)-3-pyridinyl]-5-(difluoromethoxy)-2-fluoro-N-methylsulfonylbenzamide
CID 122422365
4-[5-chloro-6-(3-chloro-2-methylphenoxy)-3-pyridinyl]-2-fluoro-5-methoxy-N-methylsulfonylbenzamide
CID 91884603
4-[5-chloro-6-(2,4,6-trichlorophenoxy)-3-pyridinyl]-2,5-difluoro-N-methylsulfonylbenzamide
CID 122422604
4-[5-chloro-6-(2,6-dichloro-4-fluorophenoxy)-3-pyridinyl]-2,5-difluoro-N-methylsulfonylbenzamide
CID 122422581
5-chloro-4-[[5-chloro-6-[(2-methylpropan-2-yl)oxy]-3-pyridinyl]oxy]-2-fluoro-N-methylsulfonylbenzamide
CID 58042409

Frequently Asked Questions

What is the IUPAC name of 4-[[5-chloro-6-(2-methylpropoxy)-3-pyridinyl]amino]-5-ethanimidoyl-2-fluoro-N-methylsulfonylbenzamide?
The IUPAC name of 4-[[5-chloro-6-(2-methylpropoxy)-3-pyridinyl]amino]-5-ethanimidoyl-2-fluoro-N-methylsulfonylbenzamide (CID 129177733) is 4-[[5-chloro-6-(2-methylpropoxy)-3-pyridinyl]amino]-5-ethanimidoyl-2-fluoro-N-methylsulfonylbenzamide.
What is the SMILES notation for 4-[[5-chloro-6-(2-methylpropoxy)-3-pyridinyl]amino]-5-ethanimidoyl-2-fluoro-N-methylsulfonylbenzamide?
The canonical SMILES for 4-[[5-chloro-6-(2-methylpropoxy)-3-pyridinyl]amino]-5-ethanimidoyl-2-fluoro-N-methylsulfonylbenzamide is [H]/N=C(\C)c1cc(C(=O)NS(C)(=O)=O)c(F)cc1Nc1cnc(OCC(C)C)c(Cl)c1.
What is the InChIKey of 4-[[5-chloro-6-(2-methylpropoxy)-3-pyridinyl]amino]-5-ethanimidoyl-2-fluoro-N-methylsulfonylbenzamide?
The InChIKey is LVBFCAUXYKDJCB-SSDVNMTOSA-N. The full InChI is InChI=1S/C19H22ClFN4O4S/c1-10(2)9-29-19-15(20)5-12(8-23-19)24-17-7-16(21)14(6-13(17)11(3)22)18(26)25-30(4,27)28/h5-8,10,22,24H,9H2,1-4H3,(H,25,26)/b22-11+.
What are the key properties of 4-[[5-chloro-6-(2-methylpropoxy)-3-pyridinyl]amino]-5-ethanimidoyl-2-fluoro-N-methylsulfonylbenzamide?
4-[[5-chloro-6-(2-methylpropoxy)-3-pyridinyl]amino]-5-ethanimidoyl-2-fluoro-N-methylsulfonylbenzamide has a molecular weight of 456.93 g/mol, XLogP of 3.73, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-chloro-6-(2-methylpropoxy)-3-pyridinyl]amino]-5-ethanimidoyl-2-fluoro-N-methylsulfonylbenzamide is sourced from PubChem (CID 129177733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).