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

C22H22ClFN4O3S — CID 59418509

IUPACN-[6-(benzylamino)-3-pyridinyl]-6-chloro-2-fluoro-3-(propylsulfonylamino)benzamide
SMILESCCCS(=O)(=O)Nc1ccc(Cl)c(C(=O)Nc2ccc(NCc3ccccc3)nc2)c1F
InChIInChI=1S/C22H22ClFN4O3S/c1-2-12-32(30,31)28-18-10-9-17(23)20(21(18)24)22(29)27-16-8-11-19(26-14-16)25-13-15-6-4-3-5-7-15/h3-11,14,28H,2,12-13H2,1H3,(H,25,26)(H,27,29)
InChIKeyONPHNVBFVXFPQU-UHFFFAOYSA-N
MW476.96 g/mol
LogP4.89
Rot. Bonds9

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

N-[6-(benzylamino)-3-pyridinyl]-6-chloro-2-fluoro-3-(propylsulfonylamino)benzamide (PubChem CID 59418509) has the molecular formula C22H22ClFN4O3S and a molecular weight of 476.96 g/mol. Its IUPAC name is N-[6-(benzylamino)-3-pyridinyl]-6-chloro-2-fluoro-3-(propylsulfonylamino)benzamide.

Molecular Properties

Compound NameN-[6-(benzylamino)-3-pyridinyl]-6-chloro-2-fluoro-3-(propylsulfonylamino)benzamide
PubChem CID59418509
Molecular FormulaC22H22ClFN4O3S
Molecular Weight476.96 g/mol
Exact Mass476.11
IUPAC NameN-[6-(benzylamino)-3-pyridinyl]-6-chloro-2-fluoro-3-(propylsulfonylamino)benzamide
SMILESCCCS(=O)(=O)Nc1ccc(Cl)c(C(=O)Nc2ccc(NCc3ccccc3)nc2)c1F
InChIInChI=1S/C22H22ClFN4O3S/c1-2-12-32(30,31)28-18-10-9-17(23)20(21(18)24)22(29)27-16-8-11-19(26-14-16)25-13-15-6-4-3-5-7-15/h3-11,14,28H,2,12-13H2,1H3,(H,25,26)(H,27,29)
InChIKeyONPHNVBFVXFPQU-UHFFFAOYSA-N
XLogP4.89
TPSA100.19 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.96
LogP ≤ 54.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[6-(benzylamino)-3-pyridinyl]-6-chloro-2-fluoro-3-(propylsulfonylamino)benzamide?
The IUPAC name of N-[6-(benzylamino)-3-pyridinyl]-6-chloro-2-fluoro-3-(propylsulfonylamino)benzamide (CID 59418509) is N-[6-(benzylamino)-3-pyridinyl]-6-chloro-2-fluoro-3-(propylsulfonylamino)benzamide.
What is the SMILES notation for N-[6-(benzylamino)-3-pyridinyl]-6-chloro-2-fluoro-3-(propylsulfonylamino)benzamide?
The canonical SMILES for N-[6-(benzylamino)-3-pyridinyl]-6-chloro-2-fluoro-3-(propylsulfonylamino)benzamide is CCCS(=O)(=O)Nc1ccc(Cl)c(C(=O)Nc2ccc(NCc3ccccc3)nc2)c1F.
What is the InChIKey of N-[6-(benzylamino)-3-pyridinyl]-6-chloro-2-fluoro-3-(propylsulfonylamino)benzamide?
The InChIKey is ONPHNVBFVXFPQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClFN4O3S/c1-2-12-32(30,31)28-18-10-9-17(23)20(21(18)24)22(29)27-16-8-11-19(26-14-16)25-13-15-6-4-3-5-7-15/h3-11,14,28H,2,12-13H2,1H3,(H,25,26)(H,27,29).
What are the key properties of N-[6-(benzylamino)-3-pyridinyl]-6-chloro-2-fluoro-3-(propylsulfonylamino)benzamide?
N-[6-(benzylamino)-3-pyridinyl]-6-chloro-2-fluoro-3-(propylsulfonylamino)benzamide has a molecular weight of 476.96 g/mol, XLogP of 4.89, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(benzylamino)-3-pyridinyl]-6-chloro-2-fluoro-3-(propylsulfonylamino)benzamide is sourced from PubChem (CID 59418509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).