ethyl 4-[ethyl-(4-methoxyphenyl)sulfonylamino]-8-iodoquinoline-3-carboxylate

C21H21IN2O5S — CID 54527784

IUPACethyl 4-[ethyl-(4-methoxyphenyl)sulfonylamino]-8-iodoquinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2c(I)cccc2c1N(CC)S(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C21H21IN2O5S/c1-4-24(30(26,27)15-11-9-14(28-3)10-12-15)20-16-7-6-8-18(22)19(16)23-13-17(20)21(25)29-5-2/h6-13H,4-5H2,1-3H3
InChIKeyYUIDHBWNATYHPQ-UHFFFAOYSA-N
MW540.38 g/mol
LogP4.24
Rot. Bonds7

About ethyl 4-[ethyl-(4-methoxyphenyl)sulfonylamino]-8-iodoquinoline-3-carboxylate

ethyl 4-[ethyl-(4-methoxyphenyl)sulfonylamino]-8-iodoquinoline-3-carboxylate (PubChem CID 54527784) has the molecular formula C21H21IN2O5S and a molecular weight of 540.38 g/mol. Its IUPAC name is ethyl 4-[ethyl-(4-methoxyphenyl)sulfonylamino]-8-iodoquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[ethyl-(4-methoxyphenyl)sulfonylamino]-8-iodoquinoline-3-carboxylate
PubChem CID54527784
Molecular FormulaC21H21IN2O5S
Molecular Weight540.38 g/mol
Exact Mass540.02
IUPAC Nameethyl 4-[ethyl-(4-methoxyphenyl)sulfonylamino]-8-iodoquinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2c(I)cccc2c1N(CC)S(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C21H21IN2O5S/c1-4-24(30(26,27)15-11-9-14(28-3)10-12-15)20-16-7-6-8-18(22)19(16)23-13-17(20)21(25)29-5-2/h6-13H,4-5H2,1-3H3
InChIKeyYUIDHBWNATYHPQ-UHFFFAOYSA-N
XLogP4.24
TPSA85.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.38
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-chloro-8-iodoquinoline-3-carboxylate
CID 11792955
ethyl 4-[benzyl-(4-methoxyphenyl)sulfonylamino]-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate
CID 22322147
ethyl 4-hydrazinyl-8-iodoquinoline-3-carboxylate
CID 62250848
ethyl 4-[benzyl-(4-methoxyphenyl)sulfonylamino]-3-methyl-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate
CID 22322115
3-O-ethyl 8-O-methyl 4-(diethylamino)quinoline-3,8-dicarboxylate
CID 53269421
N-hydroxy-8-methoxy-4-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]quinoline-3-carboxamide
CID 10141426
ethyl 4-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methyl-[1,2]thiazolo[5,4-b]pyridine-5-carboxylate
CID 22322122
ethyl 2-[(4-methoxyphenyl)sulfonyl-[4-[(4-methoxyphenyl)sulfonyl-methylamino]isoquinolin-1-yl]amino]acetate
CID 139571145
ethyl 8-bromo-4-[(4-methoxyphenyl)methylamino]quinoline-3-carboxylate
CID 86692233
ethyl 4-[benzyl(ethyl)amino]benzo[h]quinoline-3-carboxylate
CID 23908170
benzyl 2-[benzyl-(4-methoxyphenyl)sulfonylamino]-3-methylbenzoate
CID 15859210
4-[ethyl-(4-pyridin-4-yloxyphenyl)sulfonylamino]-7-methyl-1,8-naphthyridine-3-carboxylic acid
CID 70193048

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[ethyl-(4-methoxyphenyl)sulfonylamino]-8-iodoquinoline-3-carboxylate?
The IUPAC name of ethyl 4-[ethyl-(4-methoxyphenyl)sulfonylamino]-8-iodoquinoline-3-carboxylate (CID 54527784) is ethyl 4-[ethyl-(4-methoxyphenyl)sulfonylamino]-8-iodoquinoline-3-carboxylate.
What is the SMILES notation for ethyl 4-[ethyl-(4-methoxyphenyl)sulfonylamino]-8-iodoquinoline-3-carboxylate?
The canonical SMILES for ethyl 4-[ethyl-(4-methoxyphenyl)sulfonylamino]-8-iodoquinoline-3-carboxylate is CCOC(=O)c1cnc2c(I)cccc2c1N(CC)S(=O)(=O)c1ccc(OC)cc1.
What is the InChIKey of ethyl 4-[ethyl-(4-methoxyphenyl)sulfonylamino]-8-iodoquinoline-3-carboxylate?
The InChIKey is YUIDHBWNATYHPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21IN2O5S/c1-4-24(30(26,27)15-11-9-14(28-3)10-12-15)20-16-7-6-8-18(22)19(16)23-13-17(20)21(25)29-5-2/h6-13H,4-5H2,1-3H3.
What are the key properties of ethyl 4-[ethyl-(4-methoxyphenyl)sulfonylamino]-8-iodoquinoline-3-carboxylate?
ethyl 4-[ethyl-(4-methoxyphenyl)sulfonylamino]-8-iodoquinoline-3-carboxylate has a molecular weight of 540.38 g/mol, XLogP of 4.24, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[ethyl-(4-methoxyphenyl)sulfonylamino]-8-iodoquinoline-3-carboxylate is sourced from PubChem (CID 54527784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).