ethyl 4-[3-(methanesulfonamido)anilino]-6-methylquinoline-3-carboxylate

C20H21N3O4S — CID 155927299

IUPACethyl 4-[3-(methanesulfonamido)anilino]-6-methylquinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2ccc(C)cc2c1Nc1cccc(NS(C)(=O)=O)c1
InChIInChI=1S/C20H21N3O4S/c1-4-27-20(24)17-12-21-18-9-8-13(2)10-16(18)19(17)22-14-6-5-7-15(11-14)23-28(3,25)26/h5-12,23H,4H2,1-3H3,(H,21,22)
InChIKeyUDEKTKSRIVIADV-UHFFFAOYSA-N
MW399.47 g/mol
LogP3.84
Rot. Bonds6

About ethyl 4-[3-(methanesulfonamido)anilino]-6-methylquinoline-3-carboxylate

ethyl 4-[3-(methanesulfonamido)anilino]-6-methylquinoline-3-carboxylate (PubChem CID 155927299) has the molecular formula C20H21N3O4S and a molecular weight of 399.47 g/mol. Its IUPAC name is ethyl 4-[3-(methanesulfonamido)anilino]-6-methylquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-(methanesulfonamido)anilino]-6-methylquinoline-3-carboxylate
PubChem CID155927299
Molecular FormulaC20H21N3O4S
Molecular Weight399.47 g/mol
Exact Mass399.13
IUPAC Nameethyl 4-[3-(methanesulfonamido)anilino]-6-methylquinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2ccc(C)cc2c1Nc1cccc(NS(C)(=O)=O)c1
InChIInChI=1S/C20H21N3O4S/c1-4-27-20(24)17-12-21-18-9-8-13(2)10-16(18)19(17)22-14-6-5-7-15(11-14)23-28(3,25)26/h5-12,23H,4H2,1-3H3,(H,21,22)
InChIKeyUDEKTKSRIVIADV-UHFFFAOYSA-N
XLogP3.84
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(methanesulfonamido)anilino]-6-methylquinoline-3-carboxylate?
The IUPAC name of ethyl 4-[3-(methanesulfonamido)anilino]-6-methylquinoline-3-carboxylate (CID 155927299) is ethyl 4-[3-(methanesulfonamido)anilino]-6-methylquinoline-3-carboxylate.
What is the SMILES notation for ethyl 4-[3-(methanesulfonamido)anilino]-6-methylquinoline-3-carboxylate?
The canonical SMILES for ethyl 4-[3-(methanesulfonamido)anilino]-6-methylquinoline-3-carboxylate is CCOC(=O)c1cnc2ccc(C)cc2c1Nc1cccc(NS(C)(=O)=O)c1.
What is the InChIKey of ethyl 4-[3-(methanesulfonamido)anilino]-6-methylquinoline-3-carboxylate?
The InChIKey is UDEKTKSRIVIADV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4S/c1-4-27-20(24)17-12-21-18-9-8-13(2)10-16(18)19(17)22-14-6-5-7-15(11-14)23-28(3,25)26/h5-12,23H,4H2,1-3H3,(H,21,22).
What are the key properties of ethyl 4-[3-(methanesulfonamido)anilino]-6-methylquinoline-3-carboxylate?
ethyl 4-[3-(methanesulfonamido)anilino]-6-methylquinoline-3-carboxylate has a molecular weight of 399.47 g/mol, XLogP of 3.84, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(methanesulfonamido)anilino]-6-methylquinoline-3-carboxylate is sourced from PubChem (CID 155927299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).