propan-2-yl 4-[(3-pyrrolidin-1-ylsulfonylbenzoyl)amino]benzoate

C21H24N2O5S — CID 7733570

IUPACpropan-2-yl 4-[(3-pyrrolidin-1-ylsulfonylbenzoyl)amino]benzoate
SMILESCC(C)OC(=O)c1ccc(NC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)cc1
InChIInChI=1S/C21H24N2O5S/c1-15(2)28-21(25)16-8-10-18(11-9-16)22-20(24)17-6-5-7-19(14-17)29(26,27)23-12-3-4-13-23/h5-11,14-15H,3-4,12-13H2,1-2H3,(H,22,24)
InChIKeyMQJVCTJACJLTSL-UHFFFAOYSA-N
MW416.50 g/mol
LogP3.29
Rot. Bonds6

About propan-2-yl 4-[(3-pyrrolidin-1-ylsulfonylbenzoyl)amino]benzoate

propan-2-yl 4-[(3-pyrrolidin-1-ylsulfonylbenzoyl)amino]benzoate (PubChem CID 7733570) has the molecular formula C21H24N2O5S and a molecular weight of 416.50 g/mol. Its IUPAC name is propan-2-yl 4-[(3-pyrrolidin-1-ylsulfonylbenzoyl)amino]benzoate.

Molecular Properties

Compound Namepropan-2-yl 4-[(3-pyrrolidin-1-ylsulfonylbenzoyl)amino]benzoate
PubChem CID7733570
Molecular FormulaC21H24N2O5S
Molecular Weight416.50 g/mol
Exact Mass416.14
IUPAC Namepropan-2-yl 4-[(3-pyrrolidin-1-ylsulfonylbenzoyl)amino]benzoate
SMILESCC(C)OC(=O)c1ccc(NC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)cc1
InChIInChI=1S/C21H24N2O5S/c1-15(2)28-21(25)16-8-10-18(11-9-16)22-20(24)17-6-5-7-19(14-17)29(26,27)23-12-3-4-13-23/h5-11,14-15H,3-4,12-13H2,1-2H3,(H,22,24)
InChIKeyMQJVCTJACJLTSL-UHFFFAOYSA-N
XLogP3.29
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 66872671
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CID 4851259
N-(4-butan-2-ylphenyl)-3-pyrrolidin-1-ylsulfonylbenzamide
CID 17226901
N-(4-bromophenyl)-3-pyrrolidin-1-ylsulfonylbenzamide
CID 1250095
3-(azepan-1-ylsulfonyl)-N-[4-(dimethylcarbamoyl)phenyl]benzamide
CID 4793590
N-[4-(methylsulfamoyl)phenyl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 19257416
N-(3-acetylphenyl)-3-piperidin-1-ylsulfonylbenzamide
CID 2711494
N-(3,4-dimethoxyphenyl)-3-piperidin-1-ylsulfonylbenzamide
CID 2682841
3-(methylsulfamoyl)-N-(4-piperidin-1-ylsulfonylphenyl)benzamide
CID 100619897
[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 3-(azepan-1-ylsulfonyl)benzoate
CID 24982896
[(2S)-1-methoxy-1-oxopropan-2-yl] 3-pyrrolidin-1-ylsulfonylbenzoate
CID 41477040
3-(azepan-1-ylsulfonyl)-N-(3-methylsulfonylphenyl)benzamide
CID 26722877

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[(3-pyrrolidin-1-ylsulfonylbenzoyl)amino]benzoate?
The IUPAC name of propan-2-yl 4-[(3-pyrrolidin-1-ylsulfonylbenzoyl)amino]benzoate (CID 7733570) is propan-2-yl 4-[(3-pyrrolidin-1-ylsulfonylbenzoyl)amino]benzoate.
What is the SMILES notation for propan-2-yl 4-[(3-pyrrolidin-1-ylsulfonylbenzoyl)amino]benzoate?
The canonical SMILES for propan-2-yl 4-[(3-pyrrolidin-1-ylsulfonylbenzoyl)amino]benzoate is CC(C)OC(=O)c1ccc(NC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)cc1.
What is the InChIKey of propan-2-yl 4-[(3-pyrrolidin-1-ylsulfonylbenzoyl)amino]benzoate?
The InChIKey is MQJVCTJACJLTSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O5S/c1-15(2)28-21(25)16-8-10-18(11-9-16)22-20(24)17-6-5-7-19(14-17)29(26,27)23-12-3-4-13-23/h5-11,14-15H,3-4,12-13H2,1-2H3,(H,22,24).
What are the key properties of propan-2-yl 4-[(3-pyrrolidin-1-ylsulfonylbenzoyl)amino]benzoate?
propan-2-yl 4-[(3-pyrrolidin-1-ylsulfonylbenzoyl)amino]benzoate has a molecular weight of 416.50 g/mol, XLogP of 3.29, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[(3-pyrrolidin-1-ylsulfonylbenzoyl)amino]benzoate is sourced from PubChem (CID 7733570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).