6-chloro-N-[6-(cyclopropylamino)-3-pyridinyl]-2-fluoro-3-(propylsulfonylamino)benzamide

C18H20ClFN4O3S — CID 59418472

IUPAC6-chloro-N-[6-(cyclopropylamino)-3-pyridinyl]-2-fluoro-3-(propylsulfonylamino)benzamide
SMILESCCCS(=O)(=O)Nc1ccc(Cl)c(C(=O)Nc2ccc(NC3CC3)nc2)c1F
InChIInChI=1S/C18H20ClFN4O3S/c1-2-9-28(26,27)24-14-7-6-13(19)16(17(14)20)18(25)23-12-5-8-15(21-10-12)22-11-3-4-11/h5-8,10-11,24H,2-4,9H2,1H3,(H,21,22)(H,23,25)
InChIKeyFIRWVYAOEXPPDZ-UHFFFAOYSA-N
MW426.90 g/mol
LogP3.85
Rot. Bonds8

About 6-chloro-N-[6-(cyclopropylamino)-3-pyridinyl]-2-fluoro-3-(propylsulfonylamino)benzamide

6-chloro-N-[6-(cyclopropylamino)-3-pyridinyl]-2-fluoro-3-(propylsulfonylamino)benzamide (PubChem CID 59418472) has the molecular formula C18H20ClFN4O3S and a molecular weight of 426.90 g/mol. Its IUPAC name is 6-chloro-N-[6-(cyclopropylamino)-3-pyridinyl]-2-fluoro-3-(propylsulfonylamino)benzamide.

Molecular Properties

Compound Name6-chloro-N-[6-(cyclopropylamino)-3-pyridinyl]-2-fluoro-3-(propylsulfonylamino)benzamide
PubChem CID59418472
Molecular FormulaC18H20ClFN4O3S
Molecular Weight426.90 g/mol
Exact Mass426.09
IUPAC Name6-chloro-N-[6-(cyclopropylamino)-3-pyridinyl]-2-fluoro-3-(propylsulfonylamino)benzamide
SMILESCCCS(=O)(=O)Nc1ccc(Cl)c(C(=O)Nc2ccc(NC3CC3)nc2)c1F
InChIInChI=1S/C18H20ClFN4O3S/c1-2-9-28(26,27)24-14-7-6-13(19)16(17(14)20)18(25)23-12-5-8-15(21-10-12)22-11-3-4-11/h5-8,10-11,24H,2-4,9H2,1H3,(H,21,22)(H,23,25)
InChIKeyFIRWVYAOEXPPDZ-UHFFFAOYSA-N
XLogP3.85
TPSA100.19 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.90
LogP ≤ 53.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[6-(cyclopropylamino)-3-pyridinyl]-2-fluoro-3-(propylsulfonylamino)benzamide?
The IUPAC name of 6-chloro-N-[6-(cyclopropylamino)-3-pyridinyl]-2-fluoro-3-(propylsulfonylamino)benzamide (CID 59418472) is 6-chloro-N-[6-(cyclopropylamino)-3-pyridinyl]-2-fluoro-3-(propylsulfonylamino)benzamide.
What is the SMILES notation for 6-chloro-N-[6-(cyclopropylamino)-3-pyridinyl]-2-fluoro-3-(propylsulfonylamino)benzamide?
The canonical SMILES for 6-chloro-N-[6-(cyclopropylamino)-3-pyridinyl]-2-fluoro-3-(propylsulfonylamino)benzamide is CCCS(=O)(=O)Nc1ccc(Cl)c(C(=O)Nc2ccc(NC3CC3)nc2)c1F.
What is the InChIKey of 6-chloro-N-[6-(cyclopropylamino)-3-pyridinyl]-2-fluoro-3-(propylsulfonylamino)benzamide?
The InChIKey is FIRWVYAOEXPPDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClFN4O3S/c1-2-9-28(26,27)24-14-7-6-13(19)16(17(14)20)18(25)23-12-5-8-15(21-10-12)22-11-3-4-11/h5-8,10-11,24H,2-4,9H2,1H3,(H,21,22)(H,23,25).
What are the key properties of 6-chloro-N-[6-(cyclopropylamino)-3-pyridinyl]-2-fluoro-3-(propylsulfonylamino)benzamide?
6-chloro-N-[6-(cyclopropylamino)-3-pyridinyl]-2-fluoro-3-(propylsulfonylamino)benzamide has a molecular weight of 426.90 g/mol, XLogP of 3.85, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[6-(cyclopropylamino)-3-pyridinyl]-2-fluoro-3-(propylsulfonylamino)benzamide is sourced from PubChem (CID 59418472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).