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

C18H22N2O4S — CID 112988467

IUPACmethyl 2-[4-(butylsulfonylamino)anilino]benzoate
SMILESCCCCS(=O)(=O)Nc1ccc(Nc2ccccc2C(=O)OC)cc1
InChIInChI=1S/C18H22N2O4S/c1-3-4-13-25(22,23)20-15-11-9-14(10-12-15)19-17-8-6-5-7-16(17)18(21)24-2/h5-12,19-20H,3-4,13H2,1-2H3
InChIKeyXHWQCMDULZGMPU-UHFFFAOYSA-N
MW362.45 g/mol
LogP3.76
Rot. Bonds8

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

methyl 2-[4-(butylsulfonylamino)anilino]benzoate (PubChem CID 112988467) has the molecular formula C18H22N2O4S and a molecular weight of 362.45 g/mol. Its IUPAC name is methyl 2-[4-(butylsulfonylamino)anilino]benzoate.

Molecular Properties

Compound Namemethyl 2-[4-(butylsulfonylamino)anilino]benzoate
PubChem CID112988467
Molecular FormulaC18H22N2O4S
Molecular Weight362.45 g/mol
Exact Mass362.13
IUPAC Namemethyl 2-[4-(butylsulfonylamino)anilino]benzoate
SMILESCCCCS(=O)(=O)Nc1ccc(Nc2ccccc2C(=O)OC)cc1
InChIInChI=1S/C18H22N2O4S/c1-3-4-13-25(22,23)20-15-11-9-14(10-12-15)19-17-8-6-5-7-16(17)18(21)24-2/h5-12,19-20H,3-4,13H2,1-2H3
InChIKeyXHWQCMDULZGMPU-UHFFFAOYSA-N
XLogP3.76
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.45
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-(2-fluoroanilino)phenyl]butane-1-sulfonamide
CID 112986795
ethyl 2-[[6-(butylsulfonylamino)-3-pyridinyl]amino]benzoate
CID 113037031
methyl 2-[4-(dimethylsulfamoylamino)anilino]benzoate
CID 112988468
methyl 2-[[5-(ethylsulfonylamino)-2-pyridinyl]amino]benzoate
CID 113020650
methyl 2-[4-(butanoylamino)anilino]benzoate
CID 112988411
methyl 2-[4-[(4-methylphenyl)sulfonylamino]anilino]benzoate
CID 112988470
ethyl 2-[4-(methanesulfonamido)anilino]benzoate
CID 112989811
N-[4-(2,5-dimethoxyanilino)phenyl]butane-1-sulfonamide
CID 112987904
ethane;methyl 2-(4-methylanilino)benzoate
CID 91139504
methyl 2-(4-acetamidoanilino)benzoate
CID 112988409
N-(4-benzoylphenyl)butane-1-sulfonamide
CID 21486671
2-(butylsulfonylamino)benzamide
CID 17376030

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(butylsulfonylamino)anilino]benzoate?
The IUPAC name of methyl 2-[4-(butylsulfonylamino)anilino]benzoate (CID 112988467) is methyl 2-[4-(butylsulfonylamino)anilino]benzoate.
What is the SMILES notation for methyl 2-[4-(butylsulfonylamino)anilino]benzoate?
The canonical SMILES for methyl 2-[4-(butylsulfonylamino)anilino]benzoate is CCCCS(=O)(=O)Nc1ccc(Nc2ccccc2C(=O)OC)cc1.
What is the InChIKey of methyl 2-[4-(butylsulfonylamino)anilino]benzoate?
The InChIKey is XHWQCMDULZGMPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O4S/c1-3-4-13-25(22,23)20-15-11-9-14(10-12-15)19-17-8-6-5-7-16(17)18(21)24-2/h5-12,19-20H,3-4,13H2,1-2H3.
What are the key properties of methyl 2-[4-(butylsulfonylamino)anilino]benzoate?
methyl 2-[4-(butylsulfonylamino)anilino]benzoate has a molecular weight of 362.45 g/mol, XLogP of 3.76, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(butylsulfonylamino)anilino]benzoate is sourced from PubChem (CID 112988467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).