N-[4-[3-(2-methoxyphenoxy)azetidine-1-carbonyl]-2-methylphenyl]quinoline-8-sulfonamide

C27H25N3O5S — CID 67987517

IUPACN-[4-[3-(2-methoxyphenoxy)azetidine-1-carbonyl]-2-methylphenyl]quinoline-8-sulfonamide
SMILESCOc1ccccc1OC1CN(C(=O)c2ccc(NS(=O)(=O)c3cccc4cccnc34)c(C)c2)C1
InChIInChI=1S/C27H25N3O5S/c1-18-15-20(27(31)30-16-21(17-30)35-24-10-4-3-9-23(24)34-2)12-13-22(18)29-36(32,33)25-11-5-7-19-8-6-14-28-26(19)25/h3-15,21,29H,16-17H2,1-2H3
InChIKeyHYFPZHQJVQTXJK-UHFFFAOYSA-N
MW503.58 g/mol
LogP4.26
Rot. Bonds7

About N-[4-[3-(2-methoxyphenoxy)azetidine-1-carbonyl]-2-methylphenyl]quinoline-8-sulfonamide

N-[4-[3-(2-methoxyphenoxy)azetidine-1-carbonyl]-2-methylphenyl]quinoline-8-sulfonamide (PubChem CID 67987517) has the molecular formula C27H25N3O5S and a molecular weight of 503.58 g/mol. Its IUPAC name is N-[4-[3-(2-methoxyphenoxy)azetidine-1-carbonyl]-2-methylphenyl]quinoline-8-sulfonamide.

Molecular Properties

Compound NameN-[4-[3-(2-methoxyphenoxy)azetidine-1-carbonyl]-2-methylphenyl]quinoline-8-sulfonamide
PubChem CID67987517
Molecular FormulaC27H25N3O5S
Molecular Weight503.58 g/mol
Exact Mass503.15
IUPAC NameN-[4-[3-(2-methoxyphenoxy)azetidine-1-carbonyl]-2-methylphenyl]quinoline-8-sulfonamide
SMILESCOc1ccccc1OC1CN(C(=O)c2ccc(NS(=O)(=O)c3cccc4cccnc34)c(C)c2)C1
InChIInChI=1S/C27H25N3O5S/c1-18-15-20(27(31)30-16-21(17-30)35-24-10-4-3-9-23(24)34-2)12-13-22(18)29-36(32,33)25-11-5-7-19-8-6-14-28-26(19)25/h3-15,21,29H,16-17H2,1-2H3
InChIKeyHYFPZHQJVQTXJK-UHFFFAOYSA-N
XLogP4.26
TPSA97.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.58
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[3-(2-methoxyphenoxy)azetidine-1-carbonyl]-2-methylphenyl]quinoline-8-sulfonamide?
The IUPAC name of N-[4-[3-(2-methoxyphenoxy)azetidine-1-carbonyl]-2-methylphenyl]quinoline-8-sulfonamide (CID 67987517) is N-[4-[3-(2-methoxyphenoxy)azetidine-1-carbonyl]-2-methylphenyl]quinoline-8-sulfonamide.
What is the SMILES notation for N-[4-[3-(2-methoxyphenoxy)azetidine-1-carbonyl]-2-methylphenyl]quinoline-8-sulfonamide?
The canonical SMILES for N-[4-[3-(2-methoxyphenoxy)azetidine-1-carbonyl]-2-methylphenyl]quinoline-8-sulfonamide is COc1ccccc1OC1CN(C(=O)c2ccc(NS(=O)(=O)c3cccc4cccnc34)c(C)c2)C1.
What is the InChIKey of N-[4-[3-(2-methoxyphenoxy)azetidine-1-carbonyl]-2-methylphenyl]quinoline-8-sulfonamide?
The InChIKey is HYFPZHQJVQTXJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O5S/c1-18-15-20(27(31)30-16-21(17-30)35-24-10-4-3-9-23(24)34-2)12-13-22(18)29-36(32,33)25-11-5-7-19-8-6-14-28-26(19)25/h3-15,21,29H,16-17H2,1-2H3.
What are the key properties of N-[4-[3-(2-methoxyphenoxy)azetidine-1-carbonyl]-2-methylphenyl]quinoline-8-sulfonamide?
N-[4-[3-(2-methoxyphenoxy)azetidine-1-carbonyl]-2-methylphenyl]quinoline-8-sulfonamide has a molecular weight of 503.58 g/mol, XLogP of 4.26, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-(2-methoxyphenoxy)azetidine-1-carbonyl]-2-methylphenyl]quinoline-8-sulfonamide is sourced from PubChem (CID 67987517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).