methyl 3-(diethylaminomethyl)-2-(4-methoxyphenyl)sulfonyl-4-(methylamino)benzoate

C21H28N2O5S — CID 70052207

IUPACmethyl 3-(diethylaminomethyl)-2-(4-methoxyphenyl)sulfonyl-4-(methylamino)benzoate
SMILESCCN(CC)Cc1c(NC)ccc(C(=O)OC)c1S(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C21H28N2O5S/c1-6-23(7-2)14-18-19(22-3)13-12-17(21(24)28-5)20(18)29(25,26)16-10-8-15(27-4)9-11-16/h8-13,22H,6-7,14H2,1-5H3
InChIKeyHPLJSZGHKPLQEL-UHFFFAOYSA-N
MW420.53 g/mol
LogP3.20
Rot. Bonds9

About methyl 3-(diethylaminomethyl)-2-(4-methoxyphenyl)sulfonyl-4-(methylamino)benzoate

methyl 3-(diethylaminomethyl)-2-(4-methoxyphenyl)sulfonyl-4-(methylamino)benzoate (PubChem CID 70052207) has the molecular formula C21H28N2O5S and a molecular weight of 420.53 g/mol. Its IUPAC name is methyl 3-(diethylaminomethyl)-2-(4-methoxyphenyl)sulfonyl-4-(methylamino)benzoate.

Molecular Properties

Compound Namemethyl 3-(diethylaminomethyl)-2-(4-methoxyphenyl)sulfonyl-4-(methylamino)benzoate
PubChem CID70052207
Molecular FormulaC21H28N2O5S
Molecular Weight420.53 g/mol
Exact Mass420.17
IUPAC Namemethyl 3-(diethylaminomethyl)-2-(4-methoxyphenyl)sulfonyl-4-(methylamino)benzoate
SMILESCCN(CC)Cc1c(NC)ccc(C(=O)OC)c1S(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C21H28N2O5S/c1-6-23(7-2)14-18-19(22-3)13-12-17(21(24)28-5)20(18)29(25,26)16-10-8-15(27-4)9-11-16/h8-13,22H,6-7,14H2,1-5H3
InChIKeyHPLJSZGHKPLQEL-UHFFFAOYSA-N
XLogP3.20
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.53
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 2-(4-methoxyphenyl)sulfonyl-4-(methylamino)-3-[(4-methylpiperazin-1-yl)methyl]benzoate
CID 70055419
methyl 3-(hydroxymethyl)-2-(4-methoxyphenyl)sulfonyl-4-(pyridin-3-ylmethylamino)benzoate
CID 70053888
formaldehyde;methyl 4-(4-methoxyphenyl)sulfonylbenzoate
CID 143113216
1-methoxy-4-[4-(4-methoxyphenyl)sulfonylphenyl]sulfonylbenzene
CID 71186281
methyl 5-ethyl-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbenzoate
CID 54295788
N-[[4-(diethylaminomethyl)phenyl]methyl]-4-methoxybenzamide
CID 8947686
1-(4-ethoxyphenyl)sulfonyl-4-methoxybenzene
CID 59120135
N-[[2-(diethylaminomethyl)phenyl]methyl]-4-[(4-methoxyphenyl)sulfamoyl]benzamide
CID 24504740
[4-[4-(4-methoxybenzoyl)oxyphenyl]sulfonylphenyl] 4-methoxybenzoate
CID 2379395
ethane;1-methoxy-4-[[4-[4-(4-methoxyphenyl)sulfonylphenoxy]phenyl]methyl]benzene
CID 91541647
methyl 2-[[1-(4-methoxyphenyl)sulfonylpiperidine-4-carbonyl]amino]benzoate
CID 1075443
methyl 4-[4-[4-methoxycarbonyl-3-(methylamino)phenoxy]butoxy]-2-(methylamino)benzoate
CID 162752160

Frequently Asked Questions

What is the IUPAC name of methyl 3-(diethylaminomethyl)-2-(4-methoxyphenyl)sulfonyl-4-(methylamino)benzoate?
The IUPAC name of methyl 3-(diethylaminomethyl)-2-(4-methoxyphenyl)sulfonyl-4-(methylamino)benzoate (CID 70052207) is methyl 3-(diethylaminomethyl)-2-(4-methoxyphenyl)sulfonyl-4-(methylamino)benzoate.
What is the SMILES notation for methyl 3-(diethylaminomethyl)-2-(4-methoxyphenyl)sulfonyl-4-(methylamino)benzoate?
The canonical SMILES for methyl 3-(diethylaminomethyl)-2-(4-methoxyphenyl)sulfonyl-4-(methylamino)benzoate is CCN(CC)Cc1c(NC)ccc(C(=O)OC)c1S(=O)(=O)c1ccc(OC)cc1.
What is the InChIKey of methyl 3-(diethylaminomethyl)-2-(4-methoxyphenyl)sulfonyl-4-(methylamino)benzoate?
The InChIKey is HPLJSZGHKPLQEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O5S/c1-6-23(7-2)14-18-19(22-3)13-12-17(21(24)28-5)20(18)29(25,26)16-10-8-15(27-4)9-11-16/h8-13,22H,6-7,14H2,1-5H3.
What are the key properties of methyl 3-(diethylaminomethyl)-2-(4-methoxyphenyl)sulfonyl-4-(methylamino)benzoate?
methyl 3-(diethylaminomethyl)-2-(4-methoxyphenyl)sulfonyl-4-(methylamino)benzoate has a molecular weight of 420.53 g/mol, XLogP of 3.20, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(diethylaminomethyl)-2-(4-methoxyphenyl)sulfonyl-4-(methylamino)benzoate is sourced from PubChem (CID 70052207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).