2,4-dichloro-N-[[4-(3-fluoro-2-pyridinyl)-1-thiophen-2-ylsulfonylpiperidin-4-yl]methyl]benzamide

C22H20Cl2FN3O3S2 — CID 44591639

IUPAC2,4-dichloro-N-[[4-(3-fluoro-2-pyridinyl)-1-thiophen-2-ylsulfonylpiperidin-4-yl]methyl]benzamide
SMILESO=C(NCC1(c2ncccc2F)CCN(S(=O)(=O)c2cccs2)CC1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C22H20Cl2FN3O3S2/c23-15-5-6-16(17(24)13-15)21(29)27-14-22(20-18(25)3-1-9-26-20)7-10-28(11-8-22)33(30,31)19-4-2-12-32-19/h1-6,9,12-13H,7-8,10-11,14H2,(H,27,29)
InChIKeyNKZROZLARMHSSI-UHFFFAOYSA-N
MW528.46 g/mol
LogP4.74
Rot. Bonds6

About 2,4-dichloro-N-[[4-(3-fluoro-2-pyridinyl)-1-thiophen-2-ylsulfonylpiperidin-4-yl]methyl]benzamide

2,4-dichloro-N-[[4-(3-fluoro-2-pyridinyl)-1-thiophen-2-ylsulfonylpiperidin-4-yl]methyl]benzamide (PubChem CID 44591639) has the molecular formula C22H20Cl2FN3O3S2 and a molecular weight of 528.46 g/mol. Its IUPAC name is 2,4-dichloro-N-[[4-(3-fluoro-2-pyridinyl)-1-thiophen-2-ylsulfonylpiperidin-4-yl]methyl]benzamide.

Molecular Properties

Compound Name2,4-dichloro-N-[[4-(3-fluoro-2-pyridinyl)-1-thiophen-2-ylsulfonylpiperidin-4-yl]methyl]benzamide
PubChem CID44591639
Molecular FormulaC22H20Cl2FN3O3S2
Molecular Weight528.46 g/mol
Exact Mass527.03
IUPAC Name2,4-dichloro-N-[[4-(3-fluoro-2-pyridinyl)-1-thiophen-2-ylsulfonylpiperidin-4-yl]methyl]benzamide
SMILESO=C(NCC1(c2ncccc2F)CCN(S(=O)(=O)c2cccs2)CC1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C22H20Cl2FN3O3S2/c23-15-5-6-16(17(24)13-15)21(29)27-14-22(20-18(25)3-1-9-26-20)7-10-28(11-8-22)33(30,31)19-4-2-12-32-19/h1-6,9,12-13H,7-8,10-11,14H2,(H,27,29)
InChIKeyNKZROZLARMHSSI-UHFFFAOYSA-N
XLogP4.74
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.46
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-N-[[4-(3-fluoro-2-pyridinyl)-1-thiophen-2-ylsulfonylpiperidin-4-yl]methyl]benzamide?
The IUPAC name of 2,4-dichloro-N-[[4-(3-fluoro-2-pyridinyl)-1-thiophen-2-ylsulfonylpiperidin-4-yl]methyl]benzamide (CID 44591639) is 2,4-dichloro-N-[[4-(3-fluoro-2-pyridinyl)-1-thiophen-2-ylsulfonylpiperidin-4-yl]methyl]benzamide.
What is the SMILES notation for 2,4-dichloro-N-[[4-(3-fluoro-2-pyridinyl)-1-thiophen-2-ylsulfonylpiperidin-4-yl]methyl]benzamide?
The canonical SMILES for 2,4-dichloro-N-[[4-(3-fluoro-2-pyridinyl)-1-thiophen-2-ylsulfonylpiperidin-4-yl]methyl]benzamide is O=C(NCC1(c2ncccc2F)CCN(S(=O)(=O)c2cccs2)CC1)c1ccc(Cl)cc1Cl.
What is the InChIKey of 2,4-dichloro-N-[[4-(3-fluoro-2-pyridinyl)-1-thiophen-2-ylsulfonylpiperidin-4-yl]methyl]benzamide?
The InChIKey is NKZROZLARMHSSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20Cl2FN3O3S2/c23-15-5-6-16(17(24)13-15)21(29)27-14-22(20-18(25)3-1-9-26-20)7-10-28(11-8-22)33(30,31)19-4-2-12-32-19/h1-6,9,12-13H,7-8,10-11,14H2,(H,27,29).
What are the key properties of 2,4-dichloro-N-[[4-(3-fluoro-2-pyridinyl)-1-thiophen-2-ylsulfonylpiperidin-4-yl]methyl]benzamide?
2,4-dichloro-N-[[4-(3-fluoro-2-pyridinyl)-1-thiophen-2-ylsulfonylpiperidin-4-yl]methyl]benzamide has a molecular weight of 528.46 g/mol, XLogP of 4.74, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-N-[[4-(3-fluoro-2-pyridinyl)-1-thiophen-2-ylsulfonylpiperidin-4-yl]methyl]benzamide is sourced from PubChem (CID 44591639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).