methyl 2-[[4-(butan-2-ylcarbamoyl)phenyl]sulfonylamino]benzoate

C19H22N2O5S — CID 109059083

IUPACmethyl 2-[[4-(butan-2-ylcarbamoyl)phenyl]sulfonylamino]benzoate
SMILESCCC(C)NC(=O)c1ccc(S(=O)(=O)Nc2ccccc2C(=O)OC)cc1
InChIInChI=1S/C19H22N2O5S/c1-4-13(2)20-18(22)14-9-11-15(12-10-14)27(24,25)21-17-8-6-5-7-16(17)19(23)26-3/h5-13,21H,4H2,1-3H3,(H,20,22)
InChIKeyKKNHQZHXIWYVKP-UHFFFAOYSA-N
MW390.46 g/mol
LogP2.80
Rot. Bonds7

About methyl 2-[[4-(butan-2-ylcarbamoyl)phenyl]sulfonylamino]benzoate

methyl 2-[[4-(butan-2-ylcarbamoyl)phenyl]sulfonylamino]benzoate (PubChem CID 109059083) has the molecular formula C19H22N2O5S and a molecular weight of 390.46 g/mol. Its IUPAC name is methyl 2-[[4-(butan-2-ylcarbamoyl)phenyl]sulfonylamino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[4-(butan-2-ylcarbamoyl)phenyl]sulfonylamino]benzoate
PubChem CID109059083
Molecular FormulaC19H22N2O5S
Molecular Weight390.46 g/mol
Exact Mass390.12
IUPAC Namemethyl 2-[[4-(butan-2-ylcarbamoyl)phenyl]sulfonylamino]benzoate
SMILESCCC(C)NC(=O)c1ccc(S(=O)(=O)Nc2ccccc2C(=O)OC)cc1
InChIInChI=1S/C19H22N2O5S/c1-4-13(2)20-18(22)14-9-11-15(12-10-14)27(24,25)21-17-8-6-5-7-16(17)19(23)26-3/h5-13,21H,4H2,1-3H3,(H,20,22)
InChIKeyKKNHQZHXIWYVKP-UHFFFAOYSA-N
XLogP2.80
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.46
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-butan-2-yl-2-[(4-fluorophenyl)sulfonylamino]benzamide
CID 51170211
N-butan-2-yl-2-[(4-chlorophenyl)sulfonylamino]benzamide
CID 2947064
N-butan-2-yl-4-[(2,3,4-trifluorophenyl)sulfamoyl]benzamide
CID 109059097
N-butan-2-yl-4-(propan-2-ylsulfamoyl)benzamide
CID 51160695
N-[(2R)-butan-2-yl]-2-(naphthalen-2-ylsulfonylamino)benzamide
CID 1289488
methyl 2-[(4-propan-2-yloxyphenyl)sulfonylamino]benzoate
CID 110756559
methyl 2-[(4-iodophenyl)sulfonylamino]benzoate
CID 43423372
N-[(2S)-butan-2-yl]-2-[[4-(2,5-dioxopyrrolidin-1-yl)phenyl]sulfonylamino]benzamide
CID 100538267
methyl 2-[[4-(cyclopropanecarbonyl)phenyl]sulfonylamino]benzoate
CID 110424063
2-[(4-fluorophenyl)sulfonylamino]-N-[(2S)-1-methoxypropan-2-yl]benzamide
CID 25331128
N-[(2R)-butan-2-yl]-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]sulfonylamino]benzamide
CID 8823353
methyl 4-[(2-carbamoylphenyl)sulfamoyl]benzoate
CID 17485240

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-(butan-2-ylcarbamoyl)phenyl]sulfonylamino]benzoate?
The IUPAC name of methyl 2-[[4-(butan-2-ylcarbamoyl)phenyl]sulfonylamino]benzoate (CID 109059083) is methyl 2-[[4-(butan-2-ylcarbamoyl)phenyl]sulfonylamino]benzoate.
What is the SMILES notation for methyl 2-[[4-(butan-2-ylcarbamoyl)phenyl]sulfonylamino]benzoate?
The canonical SMILES for methyl 2-[[4-(butan-2-ylcarbamoyl)phenyl]sulfonylamino]benzoate is CCC(C)NC(=O)c1ccc(S(=O)(=O)Nc2ccccc2C(=O)OC)cc1.
What is the InChIKey of methyl 2-[[4-(butan-2-ylcarbamoyl)phenyl]sulfonylamino]benzoate?
The InChIKey is KKNHQZHXIWYVKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O5S/c1-4-13(2)20-18(22)14-9-11-15(12-10-14)27(24,25)21-17-8-6-5-7-16(17)19(23)26-3/h5-13,21H,4H2,1-3H3,(H,20,22).
What are the key properties of methyl 2-[[4-(butan-2-ylcarbamoyl)phenyl]sulfonylamino]benzoate?
methyl 2-[[4-(butan-2-ylcarbamoyl)phenyl]sulfonylamino]benzoate has a molecular weight of 390.46 g/mol, XLogP of 2.80, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-(butan-2-ylcarbamoyl)phenyl]sulfonylamino]benzoate is sourced from PubChem (CID 109059083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).