methyl 3-[[4-(diethylamino)phenyl]methylsulfamoyl]-4-methylbenzoate

C20H26N2O4S — CID 100515423

IUPACmethyl 3-[[4-(diethylamino)phenyl]methylsulfamoyl]-4-methylbenzoate
SMILESCCN(CC)c1ccc(CNS(=O)(=O)c2cc(C(=O)OC)ccc2C)cc1
InChIInChI=1S/C20H26N2O4S/c1-5-22(6-2)18-11-8-16(9-12-18)14-21-27(24,25)19-13-17(20(23)26-4)10-7-15(19)3/h7-13,21H,5-6,14H2,1-4H3
InChIKeyMKJHXTKRFNQKGV-UHFFFAOYSA-N
MW390.51 g/mol
LogP3.11
Rot. Bonds8

About methyl 3-[[4-(diethylamino)phenyl]methylsulfamoyl]-4-methylbenzoate

methyl 3-[[4-(diethylamino)phenyl]methylsulfamoyl]-4-methylbenzoate (PubChem CID 100515423) has the molecular formula C20H26N2O4S and a molecular weight of 390.51 g/mol. Its IUPAC name is methyl 3-[[4-(diethylamino)phenyl]methylsulfamoyl]-4-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-[[4-(diethylamino)phenyl]methylsulfamoyl]-4-methylbenzoate
PubChem CID100515423
Molecular FormulaC20H26N2O4S
Molecular Weight390.51 g/mol
Exact Mass390.16
IUPAC Namemethyl 3-[[4-(diethylamino)phenyl]methylsulfamoyl]-4-methylbenzoate
SMILESCCN(CC)c1ccc(CNS(=O)(=O)c2cc(C(=O)OC)ccc2C)cc1
InChIInChI=1S/C20H26N2O4S/c1-5-22(6-2)18-11-8-16(9-12-18)14-21-27(24,25)19-13-17(20(23)26-4)10-7-15(19)3/h7-13,21H,5-6,14H2,1-4H3
InChIKeyMKJHXTKRFNQKGV-UHFFFAOYSA-N
XLogP3.11
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.51
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[2-(diethylamino)propylsulfamoyl]-4-methylbenzoate
CID 42960032
methyl 4-methyl-3-[[4-(3-methylpiperidin-1-yl)phenyl]methylsulfamoyl]benzoate
CID 132665048
methyl 3-[(3,3-difluoro-2-hydroxypropyl)sulfamoyl]-4-methylbenzoate
CID 103836778
3-[[4-(diethylamino)phenyl]sulfamoyl]-4-methylbenzoic acid
CID 8822368
methyl 3-(2-aminopropylsulfamoyl)-4-methylbenzoate
CID 55229717
4-[[(2,5-dimethylphenyl)sulfonylamino]methyl]benzoic acid
CID 852333
methyl 3-[2-(aziridin-1-yl)ethylsulfamoyl]-4-methylbenzoate
CID 170563671
methyl 3-[2-(2-methoxyethylamino)ethylsulfamoyl]-4-methylbenzoate
CID 120717524
methyl 4-methyl-3-(pyrrolidin-2-ylmethylsulfamoyl)benzoate
CID 62541476
[1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 3-(benzylsulfamoyl)-4-methylbenzoate
CID 55380208
3-(benzylsulfamoyl)-N-[1-(2-methoxyphenyl)ethyl]-N,4-dimethylbenzamide
CID 55580512
methyl 4-methyl-3-(2-pyridin-3-ylethylsulfamoyl)benzoate
CID 37265699

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-(diethylamino)phenyl]methylsulfamoyl]-4-methylbenzoate?
The IUPAC name of methyl 3-[[4-(diethylamino)phenyl]methylsulfamoyl]-4-methylbenzoate (CID 100515423) is methyl 3-[[4-(diethylamino)phenyl]methylsulfamoyl]-4-methylbenzoate.
What is the SMILES notation for methyl 3-[[4-(diethylamino)phenyl]methylsulfamoyl]-4-methylbenzoate?
The canonical SMILES for methyl 3-[[4-(diethylamino)phenyl]methylsulfamoyl]-4-methylbenzoate is CCN(CC)c1ccc(CNS(=O)(=O)c2cc(C(=O)OC)ccc2C)cc1.
What is the InChIKey of methyl 3-[[4-(diethylamino)phenyl]methylsulfamoyl]-4-methylbenzoate?
The InChIKey is MKJHXTKRFNQKGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O4S/c1-5-22(6-2)18-11-8-16(9-12-18)14-21-27(24,25)19-13-17(20(23)26-4)10-7-15(19)3/h7-13,21H,5-6,14H2,1-4H3.
What are the key properties of methyl 3-[[4-(diethylamino)phenyl]methylsulfamoyl]-4-methylbenzoate?
methyl 3-[[4-(diethylamino)phenyl]methylsulfamoyl]-4-methylbenzoate has a molecular weight of 390.51 g/mol, XLogP of 3.11, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-(diethylamino)phenyl]methylsulfamoyl]-4-methylbenzoate is sourced from PubChem (CID 100515423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).