methyl 4-[(1-phenylpyrrolidin-2-yl)methylsulfamoyl]benzoate

C19H22N2O4S — CID 90620037

IUPACmethyl 4-[(1-phenylpyrrolidin-2-yl)methylsulfamoyl]benzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)NCC2CCCN2c2ccccc2)cc1
InChIInChI=1S/C19H22N2O4S/c1-25-19(22)15-9-11-18(12-10-15)26(23,24)20-14-17-8-5-13-21(17)16-6-3-2-4-7-16/h2-4,6-7,9-12,17,20H,5,8,13-14H2,1H3
InChIKeyDJPQNIILTQJQNM-UHFFFAOYSA-N
MW374.46 g/mol
LogP2.42
Rot. Bonds6

About methyl 4-[(1-phenylpyrrolidin-2-yl)methylsulfamoyl]benzoate

methyl 4-[(1-phenylpyrrolidin-2-yl)methylsulfamoyl]benzoate (PubChem CID 90620037) has the molecular formula C19H22N2O4S and a molecular weight of 374.46 g/mol. Its IUPAC name is methyl 4-[(1-phenylpyrrolidin-2-yl)methylsulfamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(1-phenylpyrrolidin-2-yl)methylsulfamoyl]benzoate
PubChem CID90620037
Molecular FormulaC19H22N2O4S
Molecular Weight374.46 g/mol
Exact Mass374.13
IUPAC Namemethyl 4-[(1-phenylpyrrolidin-2-yl)methylsulfamoyl]benzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)NCC2CCCN2c2ccccc2)cc1
InChIInChI=1S/C19H22N2O4S/c1-25-19(22)15-9-11-18(12-10-15)26(23,24)20-14-17-8-5-13-21(17)16-6-3-2-4-7-16/h2-4,6-7,9-12,17,20H,5,8,13-14H2,1H3
InChIKeyDJPQNIILTQJQNM-UHFFFAOYSA-N
XLogP2.42
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.46
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methylsulfamoyl]benzoate
CID 90619259
N-[[(2S)-1-phenylpyrrolidin-2-yl]methyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 99903578
3-acetyl-N-[(1-phenylpyrrolidin-2-yl)methyl]benzenesulfonamide
CID 90619999
N-[(1-phenylpyrrolidin-2-yl)methyl]propane-2-sulfonamide
CID 90619970
methyl 4-(1,4-diazabicyclo[2.2.2]octan-2-ylmethylsulfamoyl)benzoate
CID 90567755
2,6-dichloro-N-[(1-phenylpyrrolidin-2-yl)methyl]benzenesulfonamide
CID 90620054
5-ethyl-N-[(1-phenylpyrrolidin-2-yl)methyl]thiophene-2-sulfonamide
CID 90619991
3,5-dimethyl-N-[(1-phenylpyrrolidin-2-yl)methyl]-1,2-oxazole-4-sulfonamide
CID 90619979
methyl 4-[[1-(2-fluorobenzoyl)piperidin-4-yl]methylsulfamoyl]benzoate
CID 71796819
4-[(3-methylphenyl)sulfonylamino]-N-[(1-phenylpyrrolidin-2-yl)methyl]benzamide
CID 90619813
N-[[(2R)-1-phenylpyrrolidin-2-yl]methyl]-2-(4-propan-2-ylsulfonylphenyl)acetamide
CID 99883074
4-(cyclobutylmethylsulfamoyl)benzoic acid
CID 43275322

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1-phenylpyrrolidin-2-yl)methylsulfamoyl]benzoate?
The IUPAC name of methyl 4-[(1-phenylpyrrolidin-2-yl)methylsulfamoyl]benzoate (CID 90620037) is methyl 4-[(1-phenylpyrrolidin-2-yl)methylsulfamoyl]benzoate.
What is the SMILES notation for methyl 4-[(1-phenylpyrrolidin-2-yl)methylsulfamoyl]benzoate?
The canonical SMILES for methyl 4-[(1-phenylpyrrolidin-2-yl)methylsulfamoyl]benzoate is COC(=O)c1ccc(S(=O)(=O)NCC2CCCN2c2ccccc2)cc1.
What is the InChIKey of methyl 4-[(1-phenylpyrrolidin-2-yl)methylsulfamoyl]benzoate?
The InChIKey is DJPQNIILTQJQNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O4S/c1-25-19(22)15-9-11-18(12-10-15)26(23,24)20-14-17-8-5-13-21(17)16-6-3-2-4-7-16/h2-4,6-7,9-12,17,20H,5,8,13-14H2,1H3.
What are the key properties of methyl 4-[(1-phenylpyrrolidin-2-yl)methylsulfamoyl]benzoate?
methyl 4-[(1-phenylpyrrolidin-2-yl)methylsulfamoyl]benzoate has a molecular weight of 374.46 g/mol, XLogP of 2.42, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1-phenylpyrrolidin-2-yl)methylsulfamoyl]benzoate is sourced from PubChem (CID 90620037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).