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

C27H26N4O4S — CID 57382832

IUPACN-[4-[3-(2-methoxy-N-methylanilino)azetidine-1-carbonyl]phenyl]quinoline-8-sulfonamide
SMILESCOc1ccccc1N(C)C1CN(C(=O)c2ccc(NS(=O)(=O)c3cccc4cccnc34)cc2)C1
InChIInChI=1S/C27H26N4O4S/c1-30(23-9-3-4-10-24(23)35-2)22-17-31(18-22)27(32)20-12-14-21(15-13-20)29-36(33,34)25-11-5-7-19-8-6-16-28-26(19)25/h3-16,22,29H,17-18H2,1-2H3
InChIKeyDLRYAHYRCLVAGJ-UHFFFAOYSA-N
MW502.60 g/mol
LogP4.01
Rot. Bonds7

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

N-[4-[3-(2-methoxy-N-methylanilino)azetidine-1-carbonyl]phenyl]quinoline-8-sulfonamide (PubChem CID 57382832) has the molecular formula C27H26N4O4S and a molecular weight of 502.60 g/mol. Its IUPAC name is N-[4-[3-(2-methoxy-N-methylanilino)azetidine-1-carbonyl]phenyl]quinoline-8-sulfonamide.

Molecular Properties

Compound NameN-[4-[3-(2-methoxy-N-methylanilino)azetidine-1-carbonyl]phenyl]quinoline-8-sulfonamide
PubChem CID57382832
Molecular FormulaC27H26N4O4S
Molecular Weight502.60 g/mol
Exact Mass502.17
IUPAC NameN-[4-[3-(2-methoxy-N-methylanilino)azetidine-1-carbonyl]phenyl]quinoline-8-sulfonamide
SMILESCOc1ccccc1N(C)C1CN(C(=O)c2ccc(NS(=O)(=O)c3cccc4cccnc34)cc2)C1
InChIInChI=1S/C27H26N4O4S/c1-30(23-9-3-4-10-24(23)35-2)22-17-31(18-22)27(32)20-12-14-21(15-13-20)29-36(33,34)25-11-5-7-19-8-6-16-28-26(19)25/h3-16,22,29H,17-18H2,1-2H3
InChIKeyDLRYAHYRCLVAGJ-UHFFFAOYSA-N
XLogP4.01
TPSA91.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.60
LogP ≤ 54.01
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-methoxy-N-methylanilino)azetidine-1-carbonyl]phenyl]quinoline-8-sulfonamide?
The IUPAC name of N-[4-[3-(2-methoxy-N-methylanilino)azetidine-1-carbonyl]phenyl]quinoline-8-sulfonamide (CID 57382832) is N-[4-[3-(2-methoxy-N-methylanilino)azetidine-1-carbonyl]phenyl]quinoline-8-sulfonamide.
What is the SMILES notation for N-[4-[3-(2-methoxy-N-methylanilino)azetidine-1-carbonyl]phenyl]quinoline-8-sulfonamide?
The canonical SMILES for N-[4-[3-(2-methoxy-N-methylanilino)azetidine-1-carbonyl]phenyl]quinoline-8-sulfonamide is COc1ccccc1N(C)C1CN(C(=O)c2ccc(NS(=O)(=O)c3cccc4cccnc34)cc2)C1.
What is the InChIKey of N-[4-[3-(2-methoxy-N-methylanilino)azetidine-1-carbonyl]phenyl]quinoline-8-sulfonamide?
The InChIKey is DLRYAHYRCLVAGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O4S/c1-30(23-9-3-4-10-24(23)35-2)22-17-31(18-22)27(32)20-12-14-21(15-13-20)29-36(33,34)25-11-5-7-19-8-6-16-28-26(19)25/h3-16,22,29H,17-18H2,1-2H3.
What are the key properties of N-[4-[3-(2-methoxy-N-methylanilino)azetidine-1-carbonyl]phenyl]quinoline-8-sulfonamide?
N-[4-[3-(2-methoxy-N-methylanilino)azetidine-1-carbonyl]phenyl]quinoline-8-sulfonamide has a molecular weight of 502.60 g/mol, XLogP of 4.01, 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-methoxy-N-methylanilino)azetidine-1-carbonyl]phenyl]quinoline-8-sulfonamide is sourced from PubChem (CID 57382832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).