1-N-[2-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]piperidin-1-yl]-3-fluorophenyl]-4-N,4-N-dimethylbenzene-1,4-disulfonamide

C24H25ClF2N4O5S2 — CID 166130233

IUPAC1-N-[2-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]piperidin-1-yl]-3-fluorophenyl]-4-N,4-N-dimethylbenzene-1,4-disulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(S(=O)(=O)Nc2cccc(F)c2N2CCC(Oc3ncc(Cl)cc3F)CC2)cc1
InChIInChI=1S/C24H25ClF2N4O5S2/c1-30(2)38(34,35)19-8-6-18(7-9-19)37(32,33)29-22-5-3-4-20(26)23(22)31-12-10-17(11-13-31)36-24-21(27)14-16(25)15-28-24/h3-9,14-15,17,29H,10-13H2,1-2H3
InChIKeyKKOJZZZMVPSLPE-UHFFFAOYSA-N
MW587.07 g/mol
LogP4.11
Rot. Bonds8

About 1-N-[2-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]piperidin-1-yl]-3-fluorophenyl]-4-N,4-N-dimethylbenzene-1,4-disulfonamide

1-N-[2-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]piperidin-1-yl]-3-fluorophenyl]-4-N,4-N-dimethylbenzene-1,4-disulfonamide (PubChem CID 166130233) has the molecular formula C24H25ClF2N4O5S2 and a molecular weight of 587.07 g/mol. Its IUPAC name is 1-N-[2-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]piperidin-1-yl]-3-fluorophenyl]-4-N,4-N-dimethylbenzene-1,4-disulfonamide.

Molecular Properties

Compound Name1-N-[2-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]piperidin-1-yl]-3-fluorophenyl]-4-N,4-N-dimethylbenzene-1,4-disulfonamide
PubChem CID166130233
Molecular FormulaC24H25ClF2N4O5S2
Molecular Weight587.07 g/mol
Exact Mass586.09
IUPAC Name1-N-[2-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]piperidin-1-yl]-3-fluorophenyl]-4-N,4-N-dimethylbenzene-1,4-disulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(S(=O)(=O)Nc2cccc(F)c2N2CCC(Oc3ncc(Cl)cc3F)CC2)cc1
InChIInChI=1S/C24H25ClF2N4O5S2/c1-30(2)38(34,35)19-8-6-18(7-9-19)37(32,33)29-22-5-3-4-20(26)23(22)31-12-10-17(11-13-31)36-24-21(27)14-16(25)15-28-24/h3-9,14-15,17,29H,10-13H2,1-2H3
InChIKeyKKOJZZZMVPSLPE-UHFFFAOYSA-N
XLogP4.11
TPSA108.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.07
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-N-[2-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]piperidin-1-yl]-3-fluorophenyl]-4-N,4-N-dimethylbenzene-1,4-disulfonamide?
The IUPAC name of 1-N-[2-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]piperidin-1-yl]-3-fluorophenyl]-4-N,4-N-dimethylbenzene-1,4-disulfonamide (CID 166130233) is 1-N-[2-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]piperidin-1-yl]-3-fluorophenyl]-4-N,4-N-dimethylbenzene-1,4-disulfonamide.
What is the SMILES notation for 1-N-[2-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]piperidin-1-yl]-3-fluorophenyl]-4-N,4-N-dimethylbenzene-1,4-disulfonamide?
The canonical SMILES for 1-N-[2-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]piperidin-1-yl]-3-fluorophenyl]-4-N,4-N-dimethylbenzene-1,4-disulfonamide is CN(C)S(=O)(=O)c1ccc(S(=O)(=O)Nc2cccc(F)c2N2CCC(Oc3ncc(Cl)cc3F)CC2)cc1.
What is the InChIKey of 1-N-[2-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]piperidin-1-yl]-3-fluorophenyl]-4-N,4-N-dimethylbenzene-1,4-disulfonamide?
The InChIKey is KKOJZZZMVPSLPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClF2N4O5S2/c1-30(2)38(34,35)19-8-6-18(7-9-19)37(32,33)29-22-5-3-4-20(26)23(22)31-12-10-17(11-13-31)36-24-21(27)14-16(25)15-28-24/h3-9,14-15,17,29H,10-13H2,1-2H3.
What are the key properties of 1-N-[2-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]piperidin-1-yl]-3-fluorophenyl]-4-N,4-N-dimethylbenzene-1,4-disulfonamide?
1-N-[2-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]piperidin-1-yl]-3-fluorophenyl]-4-N,4-N-dimethylbenzene-1,4-disulfonamide has a molecular weight of 587.07 g/mol, XLogP of 4.11, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[2-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]piperidin-1-yl]-3-fluorophenyl]-4-N,4-N-dimethylbenzene-1,4-disulfonamide is sourced from PubChem (CID 166130233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).