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

C27H26N4O4S — CID 57382792

IUPACN-[4-[3-(2-methoxyanilino)azetidine-1-carbonyl]-2-methylphenyl]quinoline-8-sulfonamide
SMILESCOc1ccccc1NC1CN(C(=O)c2ccc(NS(=O)(=O)c3cccc4cccnc34)c(C)c2)C1
InChIInChI=1S/C27H26N4O4S/c1-18-15-20(27(32)31-16-21(17-31)29-23-9-3-4-10-24(23)35-2)12-13-22(18)30-36(33,34)25-11-5-7-19-8-6-14-28-26(19)25/h3-15,21,29-30H,16-17H2,1-2H3
InChIKeyNMIAREXYILNFSA-UHFFFAOYSA-N
MW502.60 g/mol
LogP4.29
Rot. Bonds7

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

N-[4-[3-(2-methoxyanilino)azetidine-1-carbonyl]-2-methylphenyl]quinoline-8-sulfonamide (PubChem CID 57382792) has the molecular formula C27H26N4O4S and a molecular weight of 502.60 g/mol. Its IUPAC name is N-[4-[3-(2-methoxyanilino)azetidine-1-carbonyl]-2-methylphenyl]quinoline-8-sulfonamide.

Molecular Properties

Compound NameN-[4-[3-(2-methoxyanilino)azetidine-1-carbonyl]-2-methylphenyl]quinoline-8-sulfonamide
PubChem CID57382792
Molecular FormulaC27H26N4O4S
Molecular Weight502.60 g/mol
Exact Mass502.17
IUPAC NameN-[4-[3-(2-methoxyanilino)azetidine-1-carbonyl]-2-methylphenyl]quinoline-8-sulfonamide
SMILESCOc1ccccc1NC1CN(C(=O)c2ccc(NS(=O)(=O)c3cccc4cccnc34)c(C)c2)C1
InChIInChI=1S/C27H26N4O4S/c1-18-15-20(27(32)31-16-21(17-31)29-23-9-3-4-10-24(23)35-2)12-13-22(18)30-36(33,34)25-11-5-7-19-8-6-14-28-26(19)25/h3-15,21,29-30H,16-17H2,1-2H3
InChIKeyNMIAREXYILNFSA-UHFFFAOYSA-N
XLogP4.29
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.60
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[4-[3-(2-methoxyanilino)azetidine-1-carbonyl]-2-methylphenyl]quinoline-8-sulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-(2-methoxyanilino)azetidine-1-carbonyl]-2-methylphenyl]quinoline-8-sulfonamide?
The IUPAC name of N-[4-[3-(2-methoxyanilino)azetidine-1-carbonyl]-2-methylphenyl]quinoline-8-sulfonamide (CID 57382792) is N-[4-[3-(2-methoxyanilino)azetidine-1-carbonyl]-2-methylphenyl]quinoline-8-sulfonamide.
What is the SMILES notation for N-[4-[3-(2-methoxyanilino)azetidine-1-carbonyl]-2-methylphenyl]quinoline-8-sulfonamide?
The canonical SMILES for N-[4-[3-(2-methoxyanilino)azetidine-1-carbonyl]-2-methylphenyl]quinoline-8-sulfonamide is COc1ccccc1NC1CN(C(=O)c2ccc(NS(=O)(=O)c3cccc4cccnc34)c(C)c2)C1.
What is the InChIKey of N-[4-[3-(2-methoxyanilino)azetidine-1-carbonyl]-2-methylphenyl]quinoline-8-sulfonamide?
The InChIKey is NMIAREXYILNFSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O4S/c1-18-15-20(27(32)31-16-21(17-31)29-23-9-3-4-10-24(23)35-2)12-13-22(18)30-36(33,34)25-11-5-7-19-8-6-14-28-26(19)25/h3-15,21,29-30H,16-17H2,1-2H3.
What are the key properties of N-[4-[3-(2-methoxyanilino)azetidine-1-carbonyl]-2-methylphenyl]quinoline-8-sulfonamide?
N-[4-[3-(2-methoxyanilino)azetidine-1-carbonyl]-2-methylphenyl]quinoline-8-sulfonamide has a molecular weight of 502.60 g/mol, XLogP of 4.29, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-(2-methoxyanilino)azetidine-1-carbonyl]-2-methylphenyl]quinoline-8-sulfonamide is sourced from PubChem (CID 57382792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).