4-[[4-[(2,6-dimethyl-3-pyridinyl)oxy]-2-pyridinyl]amino]-N-[2-[(3S)-3-fluoropyrrolidin-1-yl]ethyl]benzenesulfonamide

C24H28FN5O3S — CID 68943393

IUPAC4-[[4-[(2,6-dimethyl-3-pyridinyl)oxy]-2-pyridinyl]amino]-N-[2-[(3S)-3-fluoropyrrolidin-1-yl]ethyl]benzenesulfonamide
SMILESCc1ccc(Oc2ccnc(Nc3ccc(S(=O)(=O)NCCN4CC[C@H](F)C4)cc3)c2)c(C)n1
InChIInChI=1S/C24H28FN5O3S/c1-17-3-8-23(18(2)28-17)33-21-9-11-26-24(15-21)29-20-4-6-22(7-5-20)34(31,32)27-12-14-30-13-10-19(25)16-30/h3-9,11,15,19,27H,10,12-14,16H2,1-2H3,(H,26,29)/t19-/m0/s1
InChIKeyUXTYLYOARXCLSH-IBGZPJMESA-N
MW485.59 g/mol
LogP3.95
Rot. Bonds9

About 4-[[4-[(2,6-dimethyl-3-pyridinyl)oxy]-2-pyridinyl]amino]-N-[2-[(3S)-3-fluoropyrrolidin-1-yl]ethyl]benzenesulfonamide

4-[[4-[(2,6-dimethyl-3-pyridinyl)oxy]-2-pyridinyl]amino]-N-[2-[(3S)-3-fluoropyrrolidin-1-yl]ethyl]benzenesulfonamide (PubChem CID 68943393) has the molecular formula C24H28FN5O3S and a molecular weight of 485.59 g/mol. Its IUPAC name is 4-[[4-[(2,6-dimethyl-3-pyridinyl)oxy]-2-pyridinyl]amino]-N-[2-[(3S)-3-fluoropyrrolidin-1-yl]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[[4-[(2,6-dimethyl-3-pyridinyl)oxy]-2-pyridinyl]amino]-N-[2-[(3S)-3-fluoropyrrolidin-1-yl]ethyl]benzenesulfonamide
PubChem CID68943393
Molecular FormulaC24H28FN5O3S
Molecular Weight485.59 g/mol
Exact Mass485.19
IUPAC Name4-[[4-[(2,6-dimethyl-3-pyridinyl)oxy]-2-pyridinyl]amino]-N-[2-[(3S)-3-fluoropyrrolidin-1-yl]ethyl]benzenesulfonamide
SMILESCc1ccc(Oc2ccnc(Nc3ccc(S(=O)(=O)NCCN4CC[C@H](F)C4)cc3)c2)c(C)n1
InChIInChI=1S/C24H28FN5O3S/c1-17-3-8-23(18(2)28-17)33-21-9-11-26-24(15-21)29-20-4-6-22(7-5-20)34(31,32)27-12-14-30-13-10-19(25)16-30/h3-9,11,15,19,27H,10,12-14,16H2,1-2H3,(H,26,29)/t19-/m0/s1
InChIKeyUXTYLYOARXCLSH-IBGZPJMESA-N
XLogP3.95
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.59
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(2,6-dimethyl-3-pyridinyl)oxy]-2-pyridinyl]amino]-N-[2-[(3S)-3-fluoropyrrolidin-1-yl]ethyl]benzenesulfonamide?
The IUPAC name of 4-[[4-[(2,6-dimethyl-3-pyridinyl)oxy]-2-pyridinyl]amino]-N-[2-[(3S)-3-fluoropyrrolidin-1-yl]ethyl]benzenesulfonamide (CID 68943393) is 4-[[4-[(2,6-dimethyl-3-pyridinyl)oxy]-2-pyridinyl]amino]-N-[2-[(3S)-3-fluoropyrrolidin-1-yl]ethyl]benzenesulfonamide.
What is the SMILES notation for 4-[[4-[(2,6-dimethyl-3-pyridinyl)oxy]-2-pyridinyl]amino]-N-[2-[(3S)-3-fluoropyrrolidin-1-yl]ethyl]benzenesulfonamide?
The canonical SMILES for 4-[[4-[(2,6-dimethyl-3-pyridinyl)oxy]-2-pyridinyl]amino]-N-[2-[(3S)-3-fluoropyrrolidin-1-yl]ethyl]benzenesulfonamide is Cc1ccc(Oc2ccnc(Nc3ccc(S(=O)(=O)NCCN4CC[C@H](F)C4)cc3)c2)c(C)n1.
What is the InChIKey of 4-[[4-[(2,6-dimethyl-3-pyridinyl)oxy]-2-pyridinyl]amino]-N-[2-[(3S)-3-fluoropyrrolidin-1-yl]ethyl]benzenesulfonamide?
The InChIKey is UXTYLYOARXCLSH-IBGZPJMESA-N. The full InChI is InChI=1S/C24H28FN5O3S/c1-17-3-8-23(18(2)28-17)33-21-9-11-26-24(15-21)29-20-4-6-22(7-5-20)34(31,32)27-12-14-30-13-10-19(25)16-30/h3-9,11,15,19,27H,10,12-14,16H2,1-2H3,(H,26,29)/t19-/m0/s1.
What are the key properties of 4-[[4-[(2,6-dimethyl-3-pyridinyl)oxy]-2-pyridinyl]amino]-N-[2-[(3S)-3-fluoropyrrolidin-1-yl]ethyl]benzenesulfonamide?
4-[[4-[(2,6-dimethyl-3-pyridinyl)oxy]-2-pyridinyl]amino]-N-[2-[(3S)-3-fluoropyrrolidin-1-yl]ethyl]benzenesulfonamide has a molecular weight of 485.59 g/mol, XLogP of 3.95, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(2,6-dimethyl-3-pyridinyl)oxy]-2-pyridinyl]amino]-N-[2-[(3S)-3-fluoropyrrolidin-1-yl]ethyl]benzenesulfonamide is sourced from PubChem (CID 68943393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).