methyl 3-[[3-(pyrrolidine-1-carbonyl)phenyl]sulfonylamino]benzoate

C19H20N2O5S — CID 47946892

IUPACmethyl 3-[[3-(pyrrolidine-1-carbonyl)phenyl]sulfonylamino]benzoate
SMILESCOC(=O)c1cccc(NS(=O)(=O)c2cccc(C(=O)N3CCCC3)c2)c1
InChIInChI=1S/C19H20N2O5S/c1-26-19(23)15-7-4-8-16(12-15)20-27(24,25)17-9-5-6-14(13-17)18(22)21-10-2-3-11-21/h4-9,12-13,20H,2-3,10-11H2,1H3
InChIKeyYSFIMMPBWJVLJO-UHFFFAOYSA-N
MW388.45 g/mol
LogP2.51
Rot. Bonds5

About methyl 3-[[3-(pyrrolidine-1-carbonyl)phenyl]sulfonylamino]benzoate

methyl 3-[[3-(pyrrolidine-1-carbonyl)phenyl]sulfonylamino]benzoate (PubChem CID 47946892) has the molecular formula C19H20N2O5S and a molecular weight of 388.45 g/mol. Its IUPAC name is methyl 3-[[3-(pyrrolidine-1-carbonyl)phenyl]sulfonylamino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[3-(pyrrolidine-1-carbonyl)phenyl]sulfonylamino]benzoate
PubChem CID47946892
Molecular FormulaC19H20N2O5S
Molecular Weight388.45 g/mol
Exact Mass388.11
IUPAC Namemethyl 3-[[3-(pyrrolidine-1-carbonyl)phenyl]sulfonylamino]benzoate
SMILESCOC(=O)c1cccc(NS(=O)(=O)c2cccc(C(=O)N3CCCC3)c2)c1
InChIInChI=1S/C19H20N2O5S/c1-26-19(23)15-7-4-8-16(12-15)20-27(24,25)17-9-5-6-14(13-17)18(22)21-10-2-3-11-21/h4-9,12-13,20H,2-3,10-11H2,1H3
InChIKeyYSFIMMPBWJVLJO-UHFFFAOYSA-N
XLogP2.51
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.45
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-[[3-(pyrrolidine-1-carbonyl)phenyl]sulfonylamino]benzoate
CID 47946370
N-(3-methylphenyl)-3-(pyrrolidine-1-carbonyl)benzenesulfonamide
CID 24981729
3-(azepane-1-carbonyl)-N-phenylbenzenesulfonamide
CID 56919558
N-(3-bromo-4-methoxyphenyl)-3-(pyrrolidine-1-carbonyl)benzenesulfonamide
CID 55346284
N-(4-methylphenyl)-3-(piperidine-1-carbonyl)benzenesulfonamide
CID 2361079
N-(4-acetylphenyl)-3-(pyrrolidine-1-carbonyl)benzenesulfonamide
CID 47946202
3-(azocane-1-carbonyl)-N-(4-methylphenyl)benzenesulfonamide
CID 24982887
N-(4-tert-butylphenyl)-3-(pyrrolidine-1-carbonyl)benzenesulfonamide
CID 47946378
N-(3,4-difluorophenyl)-3-(piperidine-1-carbonyl)benzenesulfonamide
CID 109063341
3-(azepane-1-carbonyl)-N-(4-ethoxyphenyl)benzenesulfonamide
CID 9314938
N-[3-(azepane-1-carbonyl)phenyl]-4-ethoxybenzenesulfonamide
CID 7398605
3-(azocane-1-carbonyl)-N-(4-ethoxyphenyl)benzenesulfonamide
CID 55370420

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[3-(pyrrolidine-1-carbonyl)phenyl]sulfonylamino]benzoate?
The IUPAC name of methyl 3-[[3-(pyrrolidine-1-carbonyl)phenyl]sulfonylamino]benzoate (CID 47946892) is methyl 3-[[3-(pyrrolidine-1-carbonyl)phenyl]sulfonylamino]benzoate.
What is the SMILES notation for methyl 3-[[3-(pyrrolidine-1-carbonyl)phenyl]sulfonylamino]benzoate?
The canonical SMILES for methyl 3-[[3-(pyrrolidine-1-carbonyl)phenyl]sulfonylamino]benzoate is COC(=O)c1cccc(NS(=O)(=O)c2cccc(C(=O)N3CCCC3)c2)c1.
What is the InChIKey of methyl 3-[[3-(pyrrolidine-1-carbonyl)phenyl]sulfonylamino]benzoate?
The InChIKey is YSFIMMPBWJVLJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O5S/c1-26-19(23)15-7-4-8-16(12-15)20-27(24,25)17-9-5-6-14(13-17)18(22)21-10-2-3-11-21/h4-9,12-13,20H,2-3,10-11H2,1H3.
What are the key properties of methyl 3-[[3-(pyrrolidine-1-carbonyl)phenyl]sulfonylamino]benzoate?
methyl 3-[[3-(pyrrolidine-1-carbonyl)phenyl]sulfonylamino]benzoate has a molecular weight of 388.45 g/mol, XLogP of 2.51, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[3-(pyrrolidine-1-carbonyl)phenyl]sulfonylamino]benzoate is sourced from PubChem (CID 47946892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).