3-[4-[1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)-3-oxopropyl]phenyl]azetidine-1-sulfonamide

C25H27N3O3S — CID 66668660

IUPAC3-[4-[1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)-3-oxopropyl]phenyl]azetidine-1-sulfonamide
SMILESCc1cc(C(=O)CC(c2ccc(C3CN(S(N)(=O)=O)C3)cc2)c2ccccc2C)ccn1
InChIInChI=1S/C25H27N3O3S/c1-17-5-3-4-6-23(17)24(14-25(29)21-11-12-27-18(2)13-21)20-9-7-19(8-10-20)22-15-28(16-22)32(26,30)31/h3-13,22,24H,14-16H2,1-2H3,(H2,26,30,31)
InChIKeyPISKHGMPUTTYHY-UHFFFAOYSA-N
MW449.58 g/mol
LogP3.71
Rot. Bonds7

About 3-[4-[1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)-3-oxopropyl]phenyl]azetidine-1-sulfonamide

3-[4-[1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)-3-oxopropyl]phenyl]azetidine-1-sulfonamide (PubChem CID 66668660) has the molecular formula C25H27N3O3S and a molecular weight of 449.58 g/mol. Its IUPAC name is 3-[4-[1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)-3-oxopropyl]phenyl]azetidine-1-sulfonamide.

Molecular Properties

Compound Name3-[4-[1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)-3-oxopropyl]phenyl]azetidine-1-sulfonamide
PubChem CID66668660
Molecular FormulaC25H27N3O3S
Molecular Weight449.58 g/mol
Exact Mass449.18
IUPAC Name3-[4-[1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)-3-oxopropyl]phenyl]azetidine-1-sulfonamide
SMILESCc1cc(C(=O)CC(c2ccc(C3CN(S(N)(=O)=O)C3)cc2)c2ccccc2C)ccn1
InChIInChI=1S/C25H27N3O3S/c1-17-5-3-4-6-23(17)24(14-25(29)21-11-12-27-18(2)13-21)20-9-7-19(8-10-20)22-15-28(16-22)32(26,30)31/h3-13,22,24H,14-16H2,1-2H3,(H2,26,30,31)
InChIKeyPISKHGMPUTTYHY-UHFFFAOYSA-N
XLogP3.71
TPSA93.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.58
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)-3-oxopropyl]phenyl]azetidine-1-sulfonamide?
The IUPAC name of 3-[4-[1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)-3-oxopropyl]phenyl]azetidine-1-sulfonamide (CID 66668660) is 3-[4-[1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)-3-oxopropyl]phenyl]azetidine-1-sulfonamide.
What is the SMILES notation for 3-[4-[1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)-3-oxopropyl]phenyl]azetidine-1-sulfonamide?
The canonical SMILES for 3-[4-[1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)-3-oxopropyl]phenyl]azetidine-1-sulfonamide is Cc1cc(C(=O)CC(c2ccc(C3CN(S(N)(=O)=O)C3)cc2)c2ccccc2C)ccn1.
What is the InChIKey of 3-[4-[1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)-3-oxopropyl]phenyl]azetidine-1-sulfonamide?
The InChIKey is PISKHGMPUTTYHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O3S/c1-17-5-3-4-6-23(17)24(14-25(29)21-11-12-27-18(2)13-21)20-9-7-19(8-10-20)22-15-28(16-22)32(26,30)31/h3-13,22,24H,14-16H2,1-2H3,(H2,26,30,31).
What are the key properties of 3-[4-[1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)-3-oxopropyl]phenyl]azetidine-1-sulfonamide?
3-[4-[1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)-3-oxopropyl]phenyl]azetidine-1-sulfonamide has a molecular weight of 449.58 g/mol, XLogP of 3.71, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)-3-oxopropyl]phenyl]azetidine-1-sulfonamide is sourced from PubChem (CID 66668660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).