N-[4-[(3-cyano-2-pyridinyl)oxy]-2-methylphenyl]-4-fluoro-3-pyrrolidin-1-ylsulfonylbenzamide

C24H21FN4O4S — CID 55763945

IUPACN-[4-[(3-cyano-2-pyridinyl)oxy]-2-methylphenyl]-4-fluoro-3-pyrrolidin-1-ylsulfonylbenzamide
SMILESCc1cc(Oc2ncccc2C#N)ccc1NC(=O)c1ccc(F)c(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C24H21FN4O4S/c1-16-13-19(33-24-18(15-26)5-4-10-27-24)7-9-21(16)28-23(30)17-6-8-20(25)22(14-17)34(31,32)29-11-2-3-12-29/h4-10,13-14H,2-3,11-12H2,1H3,(H,28,30)
InChIKeyZDQWFGWTDGQQDA-UHFFFAOYSA-N
MW480.52 g/mol
LogP4.23
Rot. Bonds6

About N-[4-[(3-cyano-2-pyridinyl)oxy]-2-methylphenyl]-4-fluoro-3-pyrrolidin-1-ylsulfonylbenzamide

N-[4-[(3-cyano-2-pyridinyl)oxy]-2-methylphenyl]-4-fluoro-3-pyrrolidin-1-ylsulfonylbenzamide (PubChem CID 55763945) has the molecular formula C24H21FN4O4S and a molecular weight of 480.52 g/mol. Its IUPAC name is N-[4-[(3-cyano-2-pyridinyl)oxy]-2-methylphenyl]-4-fluoro-3-pyrrolidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-[4-[(3-cyano-2-pyridinyl)oxy]-2-methylphenyl]-4-fluoro-3-pyrrolidin-1-ylsulfonylbenzamide
PubChem CID55763945
Molecular FormulaC24H21FN4O4S
Molecular Weight480.52 g/mol
Exact Mass480.13
IUPAC NameN-[4-[(3-cyano-2-pyridinyl)oxy]-2-methylphenyl]-4-fluoro-3-pyrrolidin-1-ylsulfonylbenzamide
SMILESCc1cc(Oc2ncccc2C#N)ccc1NC(=O)c1ccc(F)c(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C24H21FN4O4S/c1-16-13-19(33-24-18(15-26)5-4-10-27-24)7-9-21(16)28-23(30)17-6-8-20(25)22(14-17)34(31,32)29-11-2-3-12-29/h4-10,13-14H,2-3,11-12H2,1H3,(H,28,30)
InChIKeyZDQWFGWTDGQQDA-UHFFFAOYSA-N
XLogP4.23
TPSA112.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.52
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(3-cyano-2-pyridinyl)oxy]-2-methylphenyl]-4-fluoro-3-pyrrolidin-1-ylsulfonylbenzamide?
The IUPAC name of N-[4-[(3-cyano-2-pyridinyl)oxy]-2-methylphenyl]-4-fluoro-3-pyrrolidin-1-ylsulfonylbenzamide (CID 55763945) is N-[4-[(3-cyano-2-pyridinyl)oxy]-2-methylphenyl]-4-fluoro-3-pyrrolidin-1-ylsulfonylbenzamide.
What is the SMILES notation for N-[4-[(3-cyano-2-pyridinyl)oxy]-2-methylphenyl]-4-fluoro-3-pyrrolidin-1-ylsulfonylbenzamide?
The canonical SMILES for N-[4-[(3-cyano-2-pyridinyl)oxy]-2-methylphenyl]-4-fluoro-3-pyrrolidin-1-ylsulfonylbenzamide is Cc1cc(Oc2ncccc2C#N)ccc1NC(=O)c1ccc(F)c(S(=O)(=O)N2CCCC2)c1.
What is the InChIKey of N-[4-[(3-cyano-2-pyridinyl)oxy]-2-methylphenyl]-4-fluoro-3-pyrrolidin-1-ylsulfonylbenzamide?
The InChIKey is ZDQWFGWTDGQQDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN4O4S/c1-16-13-19(33-24-18(15-26)5-4-10-27-24)7-9-21(16)28-23(30)17-6-8-20(25)22(14-17)34(31,32)29-11-2-3-12-29/h4-10,13-14H,2-3,11-12H2,1H3,(H,28,30).
What are the key properties of N-[4-[(3-cyano-2-pyridinyl)oxy]-2-methylphenyl]-4-fluoro-3-pyrrolidin-1-ylsulfonylbenzamide?
N-[4-[(3-cyano-2-pyridinyl)oxy]-2-methylphenyl]-4-fluoro-3-pyrrolidin-1-ylsulfonylbenzamide has a molecular weight of 480.52 g/mol, XLogP of 4.23, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3-cyano-2-pyridinyl)oxy]-2-methylphenyl]-4-fluoro-3-pyrrolidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 55763945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).