N-[4-chloro-3-(5-fluoro-2-pyridinyl)phenyl]-4-(1,1-dioxothiazinan-2-yl)benzamide

C22H19ClFN3O3S — CID 90129781

IUPACN-[4-chloro-3-(5-fluoro-2-pyridinyl)phenyl]-4-(1,1-dioxothiazinan-2-yl)benzamide
SMILESO=C(Nc1ccc(Cl)c(-c2ccc(F)cn2)c1)c1ccc(N2CCCCS2(=O)=O)cc1
InChIInChI=1S/C22H19ClFN3O3S/c23-20-9-6-17(13-19(20)21-10-5-16(24)14-25-21)26-22(28)15-3-7-18(8-4-15)27-11-1-2-12-31(27,29)30/h3-10,13-14H,1-2,11-12H2,(H,26,28)
InChIKeyLFPKMWQPPLXZSU-UHFFFAOYSA-N
MW459.93 g/mol
LogP4.72
Rot. Bonds4

About N-[4-chloro-3-(5-fluoro-2-pyridinyl)phenyl]-4-(1,1-dioxothiazinan-2-yl)benzamide

N-[4-chloro-3-(5-fluoro-2-pyridinyl)phenyl]-4-(1,1-dioxothiazinan-2-yl)benzamide (PubChem CID 90129781) has the molecular formula C22H19ClFN3O3S and a molecular weight of 459.93 g/mol. Its IUPAC name is N-[4-chloro-3-(5-fluoro-2-pyridinyl)phenyl]-4-(1,1-dioxothiazinan-2-yl)benzamide.

Molecular Properties

Compound NameN-[4-chloro-3-(5-fluoro-2-pyridinyl)phenyl]-4-(1,1-dioxothiazinan-2-yl)benzamide
PubChem CID90129781
Molecular FormulaC22H19ClFN3O3S
Molecular Weight459.93 g/mol
Exact Mass459.08
IUPAC NameN-[4-chloro-3-(5-fluoro-2-pyridinyl)phenyl]-4-(1,1-dioxothiazinan-2-yl)benzamide
SMILESO=C(Nc1ccc(Cl)c(-c2ccc(F)cn2)c1)c1ccc(N2CCCCS2(=O)=O)cc1
InChIInChI=1S/C22H19ClFN3O3S/c23-20-9-6-17(13-19(20)21-10-5-16(24)14-25-21)26-22(28)15-3-7-18(8-4-15)27-11-1-2-12-31(27,29)30/h3-10,13-14H,1-2,11-12H2,(H,26,28)
InChIKeyLFPKMWQPPLXZSU-UHFFFAOYSA-N
XLogP4.72
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.93
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-(5-fluoro-2-pyridinyl)phenyl]-4-(1,1-dioxothiazinan-2-yl)benzamide?
The IUPAC name of N-[4-chloro-3-(5-fluoro-2-pyridinyl)phenyl]-4-(1,1-dioxothiazinan-2-yl)benzamide (CID 90129781) is N-[4-chloro-3-(5-fluoro-2-pyridinyl)phenyl]-4-(1,1-dioxothiazinan-2-yl)benzamide.
What is the SMILES notation for N-[4-chloro-3-(5-fluoro-2-pyridinyl)phenyl]-4-(1,1-dioxothiazinan-2-yl)benzamide?
The canonical SMILES for N-[4-chloro-3-(5-fluoro-2-pyridinyl)phenyl]-4-(1,1-dioxothiazinan-2-yl)benzamide is O=C(Nc1ccc(Cl)c(-c2ccc(F)cn2)c1)c1ccc(N2CCCCS2(=O)=O)cc1.
What is the InChIKey of N-[4-chloro-3-(5-fluoro-2-pyridinyl)phenyl]-4-(1,1-dioxothiazinan-2-yl)benzamide?
The InChIKey is LFPKMWQPPLXZSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClFN3O3S/c23-20-9-6-17(13-19(20)21-10-5-16(24)14-25-21)26-22(28)15-3-7-18(8-4-15)27-11-1-2-12-31(27,29)30/h3-10,13-14H,1-2,11-12H2,(H,26,28).
What are the key properties of N-[4-chloro-3-(5-fluoro-2-pyridinyl)phenyl]-4-(1,1-dioxothiazinan-2-yl)benzamide?
N-[4-chloro-3-(5-fluoro-2-pyridinyl)phenyl]-4-(1,1-dioxothiazinan-2-yl)benzamide has a molecular weight of 459.93 g/mol, XLogP of 4.72, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-(5-fluoro-2-pyridinyl)phenyl]-4-(1,1-dioxothiazinan-2-yl)benzamide is sourced from PubChem (CID 90129781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).