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

C26H24N4O4S — CID 57382791

IUPACN-[4-[3-(2-methoxyanilino)azetidine-1-carbonyl]phenyl]quinoline-8-sulfonamide
SMILESCOc1ccccc1NC1CN(C(=O)c2ccc(NS(=O)(=O)c3cccc4cccnc34)cc2)C1
InChIInChI=1S/C26H24N4O4S/c1-34-23-9-3-2-8-22(23)28-21-16-30(17-21)26(31)19-11-13-20(14-12-19)29-35(32,33)24-10-4-6-18-7-5-15-27-25(18)24/h2-15,21,28-29H,16-17H2,1H3
InChIKeyBNWOAHUQLGQBRW-UHFFFAOYSA-N
MW488.57 g/mol
LogP3.98
Rot. Bonds7

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

N-[4-[3-(2-methoxyanilino)azetidine-1-carbonyl]phenyl]quinoline-8-sulfonamide (PubChem CID 57382791) has the molecular formula C26H24N4O4S and a molecular weight of 488.57 g/mol. Its IUPAC name is N-[4-[3-(2-methoxyanilino)azetidine-1-carbonyl]phenyl]quinoline-8-sulfonamide.

Molecular Properties

Compound NameN-[4-[3-(2-methoxyanilino)azetidine-1-carbonyl]phenyl]quinoline-8-sulfonamide
PubChem CID57382791
Molecular FormulaC26H24N4O4S
Molecular Weight488.57 g/mol
Exact Mass488.15
IUPAC NameN-[4-[3-(2-methoxyanilino)azetidine-1-carbonyl]phenyl]quinoline-8-sulfonamide
SMILESCOc1ccccc1NC1CN(C(=O)c2ccc(NS(=O)(=O)c3cccc4cccnc34)cc2)C1
InChIInChI=1S/C26H24N4O4S/c1-34-23-9-3-2-8-22(23)28-21-16-30(17-21)26(31)19-11-13-20(14-12-19)29-35(32,33)24-10-4-6-18-7-5-15-27-25(18)24/h2-15,21,28-29H,16-17H2,1H3
InChIKeyBNWOAHUQLGQBRW-UHFFFAOYSA-N
XLogP3.98
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.57
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[3-(2-methoxyanilino)azetidine-1-carbonyl]phenyl]quinoline-8-sulfonamide?
The IUPAC name of N-[4-[3-(2-methoxyanilino)azetidine-1-carbonyl]phenyl]quinoline-8-sulfonamide (CID 57382791) is N-[4-[3-(2-methoxyanilino)azetidine-1-carbonyl]phenyl]quinoline-8-sulfonamide.
What is the SMILES notation for N-[4-[3-(2-methoxyanilino)azetidine-1-carbonyl]phenyl]quinoline-8-sulfonamide?
The canonical SMILES for N-[4-[3-(2-methoxyanilino)azetidine-1-carbonyl]phenyl]quinoline-8-sulfonamide is COc1ccccc1NC1CN(C(=O)c2ccc(NS(=O)(=O)c3cccc4cccnc34)cc2)C1.
What is the InChIKey of N-[4-[3-(2-methoxyanilino)azetidine-1-carbonyl]phenyl]quinoline-8-sulfonamide?
The InChIKey is BNWOAHUQLGQBRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O4S/c1-34-23-9-3-2-8-22(23)28-21-16-30(17-21)26(31)19-11-13-20(14-12-19)29-35(32,33)24-10-4-6-18-7-5-15-27-25(18)24/h2-15,21,28-29H,16-17H2,1H3.
What are the key properties of N-[4-[3-(2-methoxyanilino)azetidine-1-carbonyl]phenyl]quinoline-8-sulfonamide?
N-[4-[3-(2-methoxyanilino)azetidine-1-carbonyl]phenyl]quinoline-8-sulfonamide has a molecular weight of 488.57 g/mol, XLogP of 3.98, 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]phenyl]quinoline-8-sulfonamide is sourced from PubChem (CID 57382791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).