ethyl 3-[(3,4-dimethoxyphenyl)sulfonylamino]-4-(ethylamino)benzoate

C19H24N2O6S — CID 36619421

IUPACethyl 3-[(3,4-dimethoxyphenyl)sulfonylamino]-4-(ethylamino)benzoate
SMILESCCNc1ccc(C(=O)OCC)cc1NS(=O)(=O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C19H24N2O6S/c1-5-20-15-9-7-13(19(22)27-6-2)11-16(15)21-28(23,24)14-8-10-17(25-3)18(12-14)26-4/h7-12,20-21H,5-6H2,1-4H3
InChIKeySMPKEXFVFHUAJC-UHFFFAOYSA-N
MW408.48 g/mol
LogP3.11
Rot. Bonds9

About ethyl 3-[(3,4-dimethoxyphenyl)sulfonylamino]-4-(ethylamino)benzoate

ethyl 3-[(3,4-dimethoxyphenyl)sulfonylamino]-4-(ethylamino)benzoate (PubChem CID 36619421) has the molecular formula C19H24N2O6S and a molecular weight of 408.48 g/mol. Its IUPAC name is ethyl 3-[(3,4-dimethoxyphenyl)sulfonylamino]-4-(ethylamino)benzoate.

Molecular Properties

Compound Nameethyl 3-[(3,4-dimethoxyphenyl)sulfonylamino]-4-(ethylamino)benzoate
PubChem CID36619421
Molecular FormulaC19H24N2O6S
Molecular Weight408.48 g/mol
Exact Mass408.14
IUPAC Nameethyl 3-[(3,4-dimethoxyphenyl)sulfonylamino]-4-(ethylamino)benzoate
SMILESCCNc1ccc(C(=O)OCC)cc1NS(=O)(=O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C19H24N2O6S/c1-5-20-15-9-7-13(19(22)27-6-2)11-16(15)21-28(23,24)14-8-10-17(25-3)18(12-14)26-4/h7-12,20-21H,5-6H2,1-4H3
InChIKeySMPKEXFVFHUAJC-UHFFFAOYSA-N
XLogP3.11
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 4-(ethylamino)-3-[(3-fluorophenyl)sulfonylamino]benzoate
CID 36619347
diethyl 5-[(3,4-dimethoxyphenyl)sulfonylamino]benzene-1,3-dicarboxylate
CID 22773009
ethyl 3-[(2,5-dichlorothiophen-3-yl)sulfonylamino]-4-(ethylamino)benzoate
CID 36619450
ethyl 4-[[3-[(2-methoxyphenyl)sulfamoyl]phenyl]sulfamoyl]benzoate
CID 3950325
ethyl 4-[[4-methoxy-3-(2-oxopyrrolidin-1-yl)phenyl]sulfonylamino]-3-methylbenzoate
CID 38011110
ethyl 4-[[2-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]acetyl]amino]-3-methylbenzoate
CID 100747006
ethyl 3-[(3-fluoro-4-methoxyphenyl)sulfonylamino]benzoate
CID 28633152
methyl 4-methoxy-3-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]benzoate
CID 3408360
ethyl N-[(3,4-dimethoxyphenyl)sulfonylamino]carbamate
CID 26970116
4-ethoxy-3-methoxy-N-[2-methoxy-5-[(2-methoxyphenyl)sulfamoyl]phenyl]benzamide
CID 24635979
methyl 3-[(4-tert-butylphenyl)sulfonylamino]-4-methoxybenzoate
CID 3798192
3-bromo-6-[(3,4-dimethoxyphenyl)sulfonylamino]-2-methylbenzoic acid
CID 86807570

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(3,4-dimethoxyphenyl)sulfonylamino]-4-(ethylamino)benzoate?
The IUPAC name of ethyl 3-[(3,4-dimethoxyphenyl)sulfonylamino]-4-(ethylamino)benzoate (CID 36619421) is ethyl 3-[(3,4-dimethoxyphenyl)sulfonylamino]-4-(ethylamino)benzoate.
What is the SMILES notation for ethyl 3-[(3,4-dimethoxyphenyl)sulfonylamino]-4-(ethylamino)benzoate?
The canonical SMILES for ethyl 3-[(3,4-dimethoxyphenyl)sulfonylamino]-4-(ethylamino)benzoate is CCNc1ccc(C(=O)OCC)cc1NS(=O)(=O)c1ccc(OC)c(OC)c1.
What is the InChIKey of ethyl 3-[(3,4-dimethoxyphenyl)sulfonylamino]-4-(ethylamino)benzoate?
The InChIKey is SMPKEXFVFHUAJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O6S/c1-5-20-15-9-7-13(19(22)27-6-2)11-16(15)21-28(23,24)14-8-10-17(25-3)18(12-14)26-4/h7-12,20-21H,5-6H2,1-4H3.
What are the key properties of ethyl 3-[(3,4-dimethoxyphenyl)sulfonylamino]-4-(ethylamino)benzoate?
ethyl 3-[(3,4-dimethoxyphenyl)sulfonylamino]-4-(ethylamino)benzoate has a molecular weight of 408.48 g/mol, XLogP of 3.11, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(3,4-dimethoxyphenyl)sulfonylamino]-4-(ethylamino)benzoate is sourced from PubChem (CID 36619421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).