methyl 2-[4-(dimethylsulfamoylamino)anilino]benzoate

C16H19N3O4S — CID 112988468

IUPACmethyl 2-[4-(dimethylsulfamoylamino)anilino]benzoate
SMILESCOC(=O)c1ccccc1Nc1ccc(NS(=O)(=O)N(C)C)cc1
InChIInChI=1S/C16H19N3O4S/c1-19(2)24(21,22)18-13-10-8-12(9-11-13)17-15-7-5-4-6-14(15)16(20)23-3/h4-11,17-18H,1-3H3
InChIKeyDXQOREHKZAZDAR-UHFFFAOYSA-N
MW349.41 g/mol
LogP2.44
Rot. Bonds6

About methyl 2-[4-(dimethylsulfamoylamino)anilino]benzoate

methyl 2-[4-(dimethylsulfamoylamino)anilino]benzoate (PubChem CID 112988468) has the molecular formula C16H19N3O4S and a molecular weight of 349.41 g/mol. Its IUPAC name is methyl 2-[4-(dimethylsulfamoylamino)anilino]benzoate.

Molecular Properties

Compound Namemethyl 2-[4-(dimethylsulfamoylamino)anilino]benzoate
PubChem CID112988468
Molecular FormulaC16H19N3O4S
Molecular Weight349.41 g/mol
Exact Mass349.11
IUPAC Namemethyl 2-[4-(dimethylsulfamoylamino)anilino]benzoate
SMILESCOC(=O)c1ccccc1Nc1ccc(NS(=O)(=O)N(C)C)cc1
InChIInChI=1S/C16H19N3O4S/c1-19(2)24(21,22)18-13-10-8-12(9-11-13)17-15-7-5-4-6-14(15)16(20)23-3/h4-11,17-18H,1-3H3
InChIKeyDXQOREHKZAZDAR-UHFFFAOYSA-N
XLogP2.44
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.41
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[4-[(4-methylphenyl)sulfonylamino]anilino]benzoate
CID 112988470
methyl 2-[4-(butylsulfonylamino)anilino]benzoate
CID 112988467
ethane;methyl 2-(4-methylanilino)benzoate
CID 91139504
methyl 2-(4-acetamidoanilino)benzoate
CID 112988409
methyl 4-(dimethylsulfamoylamino)benzoate
CID 884458
methyl 2-(4-benzamidoanilino)benzoate
CID 112988422
propan-2-yl 2-(dimethylsulfamoylamino)benzoate
CID 133062998
methyl 2-[4-(2-methylpropanoylamino)anilino]benzoate
CID 112988412
ethyl 2-[4-(methanesulfonamido)anilino]benzoate
CID 112989811
ethane;2-(2-methoxycarbonylanilino)benzoic acid
CID 54418297
ethyl 2-[[6-(dimethylsulfamoylamino)pyridazin-3-yl]amino]benzoate
CID 113051086
methyl 2-[4-(butanoylamino)anilino]benzoate
CID 112988411

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(dimethylsulfamoylamino)anilino]benzoate?
The IUPAC name of methyl 2-[4-(dimethylsulfamoylamino)anilino]benzoate (CID 112988468) is methyl 2-[4-(dimethylsulfamoylamino)anilino]benzoate.
What is the SMILES notation for methyl 2-[4-(dimethylsulfamoylamino)anilino]benzoate?
The canonical SMILES for methyl 2-[4-(dimethylsulfamoylamino)anilino]benzoate is COC(=O)c1ccccc1Nc1ccc(NS(=O)(=O)N(C)C)cc1.
What is the InChIKey of methyl 2-[4-(dimethylsulfamoylamino)anilino]benzoate?
The InChIKey is DXQOREHKZAZDAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O4S/c1-19(2)24(21,22)18-13-10-8-12(9-11-13)17-15-7-5-4-6-14(15)16(20)23-3/h4-11,17-18H,1-3H3.
What are the key properties of methyl 2-[4-(dimethylsulfamoylamino)anilino]benzoate?
methyl 2-[4-(dimethylsulfamoylamino)anilino]benzoate has a molecular weight of 349.41 g/mol, XLogP of 2.44, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(dimethylsulfamoylamino)anilino]benzoate is sourced from PubChem (CID 112988468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).