N-[3-methyl-4-[(3-pyrimidin-4-yl-2-pyridinyl)oxy]phenyl]benzenesulfonamide

C22H18N4O3S — CID 58396565

IUPACN-[3-methyl-4-[(3-pyrimidin-4-yl-2-pyridinyl)oxy]phenyl]benzenesulfonamide
SMILESCc1cc(NS(=O)(=O)c2ccccc2)ccc1Oc1ncccc1-c1ccncn1
InChIInChI=1S/C22H18N4O3S/c1-16-14-17(26-30(27,28)18-6-3-2-4-7-18)9-10-21(16)29-22-19(8-5-12-24-22)20-11-13-23-15-25-20/h2-15,26H,1H3
InChIKeyGRBQZXHRDDUNPT-UHFFFAOYSA-N
MW418.48 g/mol
LogP4.44
Rot. Bonds6

About N-[3-methyl-4-[(3-pyrimidin-4-yl-2-pyridinyl)oxy]phenyl]benzenesulfonamide

N-[3-methyl-4-[(3-pyrimidin-4-yl-2-pyridinyl)oxy]phenyl]benzenesulfonamide (PubChem CID 58396565) has the molecular formula C22H18N4O3S and a molecular weight of 418.48 g/mol. Its IUPAC name is N-[3-methyl-4-[(3-pyrimidin-4-yl-2-pyridinyl)oxy]phenyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[3-methyl-4-[(3-pyrimidin-4-yl-2-pyridinyl)oxy]phenyl]benzenesulfonamide
PubChem CID58396565
Molecular FormulaC22H18N4O3S
Molecular Weight418.48 g/mol
Exact Mass418.11
IUPAC NameN-[3-methyl-4-[(3-pyrimidin-4-yl-2-pyridinyl)oxy]phenyl]benzenesulfonamide
SMILESCc1cc(NS(=O)(=O)c2ccccc2)ccc1Oc1ncccc1-c1ccncn1
InChIInChI=1S/C22H18N4O3S/c1-16-14-17(26-30(27,28)18-6-3-2-4-7-18)9-10-21(16)29-22-19(8-5-12-24-22)20-11-13-23-15-25-20/h2-15,26H,1H3
InChIKeyGRBQZXHRDDUNPT-UHFFFAOYSA-N
XLogP4.44
TPSA94.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.48
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-methyl-4-[(3-pyrimidin-4-yl-2-pyridinyl)oxy]phenyl]benzenesulfonamide?
The IUPAC name of N-[3-methyl-4-[(3-pyrimidin-4-yl-2-pyridinyl)oxy]phenyl]benzenesulfonamide (CID 58396565) is N-[3-methyl-4-[(3-pyrimidin-4-yl-2-pyridinyl)oxy]phenyl]benzenesulfonamide.
What is the SMILES notation for N-[3-methyl-4-[(3-pyrimidin-4-yl-2-pyridinyl)oxy]phenyl]benzenesulfonamide?
The canonical SMILES for N-[3-methyl-4-[(3-pyrimidin-4-yl-2-pyridinyl)oxy]phenyl]benzenesulfonamide is Cc1cc(NS(=O)(=O)c2ccccc2)ccc1Oc1ncccc1-c1ccncn1.
What is the InChIKey of N-[3-methyl-4-[(3-pyrimidin-4-yl-2-pyridinyl)oxy]phenyl]benzenesulfonamide?
The InChIKey is GRBQZXHRDDUNPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O3S/c1-16-14-17(26-30(27,28)18-6-3-2-4-7-18)9-10-21(16)29-22-19(8-5-12-24-22)20-11-13-23-15-25-20/h2-15,26H,1H3.
What are the key properties of N-[3-methyl-4-[(3-pyrimidin-4-yl-2-pyridinyl)oxy]phenyl]benzenesulfonamide?
N-[3-methyl-4-[(3-pyrimidin-4-yl-2-pyridinyl)oxy]phenyl]benzenesulfonamide has a molecular weight of 418.48 g/mol, XLogP of 4.44, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-methyl-4-[(3-pyrimidin-4-yl-2-pyridinyl)oxy]phenyl]benzenesulfonamide is sourced from PubChem (CID 58396565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).