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

C23H21ClFN3O3S — CID 118463038

IUPACN-[4-chloro-3-(4-fluoro-2-pyridinyl)phenyl]-4-(1,1-dioxothiazepan-2-yl)benzamide
SMILESO=C(Nc1ccc(Cl)c(-c2cc(F)ccn2)c1)c1ccc(N2CCCCCS2(=O)=O)cc1
InChIInChI=1S/C23H21ClFN3O3S/c24-21-9-6-18(15-20(21)22-14-17(25)10-11-26-22)27-23(29)16-4-7-19(8-5-16)28-12-2-1-3-13-32(28,30)31/h4-11,14-15H,1-3,12-13H2,(H,27,29)
InChIKeyFSFRYTKKRPYQIO-UHFFFAOYSA-N
MW473.96 g/mol
LogP5.11
Rot. Bonds4

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

N-[4-chloro-3-(4-fluoro-2-pyridinyl)phenyl]-4-(1,1-dioxothiazepan-2-yl)benzamide (PubChem CID 118463038) has the molecular formula C23H21ClFN3O3S and a molecular weight of 473.96 g/mol. Its IUPAC name is N-[4-chloro-3-(4-fluoro-2-pyridinyl)phenyl]-4-(1,1-dioxothiazepan-2-yl)benzamide.

Molecular Properties

Compound NameN-[4-chloro-3-(4-fluoro-2-pyridinyl)phenyl]-4-(1,1-dioxothiazepan-2-yl)benzamide
PubChem CID118463038
Molecular FormulaC23H21ClFN3O3S
Molecular Weight473.96 g/mol
Exact Mass473.10
IUPAC NameN-[4-chloro-3-(4-fluoro-2-pyridinyl)phenyl]-4-(1,1-dioxothiazepan-2-yl)benzamide
SMILESO=C(Nc1ccc(Cl)c(-c2cc(F)ccn2)c1)c1ccc(N2CCCCCS2(=O)=O)cc1
InChIInChI=1S/C23H21ClFN3O3S/c24-21-9-6-18(15-20(21)22-14-17(25)10-11-26-22)27-23(29)16-4-7-19(8-5-16)28-12-2-1-3-13-32(28,30)31/h4-11,14-15H,1-3,12-13H2,(H,27,29)
InChIKeyFSFRYTKKRPYQIO-UHFFFAOYSA-N
XLogP5.11
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.96
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-chloro-3-(4-methyl-2-pyridinyl)phenyl]-4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzamide
CID 118462952
N-(4-chloro-3-pyridin-2-ylphenyl)-4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzamide
CID 90130539
N-(3-chloro-4-fluorophenyl)-4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzamide
CID 51246208
N-(3,4-difluorophenyl)-4-(1,1-dioxothiazinan-2-yl)benzamide
CID 7685666
N-[4-chloro-3-(4-fluoro-2-pyridinyl)phenyl]-4-(1-oxo-1,2-thiazolidin-2-yl)benzamide;chloromethane;ethene;methanamine
CID 144621315
N-[4-chloro-3-(4-chloro-2-pyridinyl)phenyl]-4-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)benzamide
CID 118463175
N-[4-chloro-3-(trifluoromethyl)phenyl]-4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzamide
CID 55433819
N-[4-chloro-3-(5-fluoro-2-pyridinyl)phenyl]-4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)benzamide
CID 90130452
N-[4-(1,1-dioxothiazinan-2-yl)phenyl]-3,4-difluorobenzamide
CID 7584559
3-chloro-N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-(1,1-dioxothiazinan-2-yl)benzamide
CID 90130370
N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-4-piperidin-1-ylbenzamide
CID 46979712
4-benzamido-N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]benzamide
CID 55535899

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-(4-fluoro-2-pyridinyl)phenyl]-4-(1,1-dioxothiazepan-2-yl)benzamide?
The IUPAC name of N-[4-chloro-3-(4-fluoro-2-pyridinyl)phenyl]-4-(1,1-dioxothiazepan-2-yl)benzamide (CID 118463038) is N-[4-chloro-3-(4-fluoro-2-pyridinyl)phenyl]-4-(1,1-dioxothiazepan-2-yl)benzamide.
What is the SMILES notation for N-[4-chloro-3-(4-fluoro-2-pyridinyl)phenyl]-4-(1,1-dioxothiazepan-2-yl)benzamide?
The canonical SMILES for N-[4-chloro-3-(4-fluoro-2-pyridinyl)phenyl]-4-(1,1-dioxothiazepan-2-yl)benzamide is O=C(Nc1ccc(Cl)c(-c2cc(F)ccn2)c1)c1ccc(N2CCCCCS2(=O)=O)cc1.
What is the InChIKey of N-[4-chloro-3-(4-fluoro-2-pyridinyl)phenyl]-4-(1,1-dioxothiazepan-2-yl)benzamide?
The InChIKey is FSFRYTKKRPYQIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClFN3O3S/c24-21-9-6-18(15-20(21)22-14-17(25)10-11-26-22)27-23(29)16-4-7-19(8-5-16)28-12-2-1-3-13-32(28,30)31/h4-11,14-15H,1-3,12-13H2,(H,27,29).
What are the key properties of N-[4-chloro-3-(4-fluoro-2-pyridinyl)phenyl]-4-(1,1-dioxothiazepan-2-yl)benzamide?
N-[4-chloro-3-(4-fluoro-2-pyridinyl)phenyl]-4-(1,1-dioxothiazepan-2-yl)benzamide has a molecular weight of 473.96 g/mol, XLogP of 5.11, 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-(4-fluoro-2-pyridinyl)phenyl]-4-(1,1-dioxothiazepan-2-yl)benzamide is sourced from PubChem (CID 118463038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).