methyl 2-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]acetate

C14H18N2O5S — CID 799852

IUPACmethyl 2-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]acetate
SMILESCOC(=O)CNC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C14H18N2O5S/c1-21-13(17)10-15-14(18)11-4-6-12(7-5-11)22(19,20)16-8-2-3-9-16/h4-7H,2-3,8-10H2,1H3,(H,15,18)
InChIKeyBUXQNQLIMVJDTH-UHFFFAOYSA-N
MW326.37 g/mol
LogP0.37
Rot. Bonds5

About methyl 2-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]acetate

methyl 2-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]acetate (PubChem CID 799852) has the molecular formula C14H18N2O5S and a molecular weight of 326.37 g/mol. Its IUPAC name is methyl 2-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]acetate.

Molecular Properties

Compound Namemethyl 2-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]acetate
PubChem CID799852
Molecular FormulaC14H18N2O5S
Molecular Weight326.37 g/mol
Exact Mass326.09
IUPAC Namemethyl 2-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]acetate
SMILESCOC(=O)CNC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C14H18N2O5S/c1-21-13(17)10-15-14(18)11-4-6-12(7-5-11)22(19,20)16-8-2-3-9-16/h4-7H,2-3,8-10H2,1H3,(H,15,18)
InChIKeyBUXQNQLIMVJDTH-UHFFFAOYSA-N
XLogP0.37
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.37
LogP ≤ 50.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]butanoate
CID 8698092
N-ethyl-4-pyrrolidin-1-ylsulfonylbenzamide
CID 26264709
N-[2-(2-methoxyethylamino)-2-oxoethyl]-4-piperidin-1-ylsulfonylbenzamide
CID 24542872
4-(azepan-1-ylsulfonyl)-N-[2-(tert-butylamino)-2-oxoethyl]benzamide
CID 9049941
4-(azepan-1-ylsulfonyl)-N-(cyclohexylmethyl)benzamide
CID 2666739
N-(2-anilino-2-oxoethyl)-4-pyrrolidin-1-ylsulfonylbenzamide
CID 112507310
methyl 4-piperidin-1-ylsulfonylbenzoate
CID 1428549
dimethyl-[2-[(4-piperidin-1-ylsulfonylbenzoyl)amino]ethyl]azanium
CID 4992823
N-(2-morpholin-4-yl-2-oxoethyl)-4-piperidin-1-ylsulfonylbenzamide
CID 112991295
N-[2-(dimethylamino)-3-methylbutyl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 24650096
N-[2-[butyl(methyl)amino]-2-oxoethyl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 112995368
4-(azepan-1-ylsulfonyl)-N-[2-[(4-chlorobenzoyl)amino]ethyl]benzamide
CID 34991413

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]acetate?
The IUPAC name of methyl 2-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]acetate (CID 799852) is methyl 2-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]acetate.
What is the SMILES notation for methyl 2-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]acetate?
The canonical SMILES for methyl 2-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]acetate is COC(=O)CNC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1.
What is the InChIKey of methyl 2-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]acetate?
The InChIKey is BUXQNQLIMVJDTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O5S/c1-21-13(17)10-15-14(18)11-4-6-12(7-5-11)22(19,20)16-8-2-3-9-16/h4-7H,2-3,8-10H2,1H3,(H,15,18).
What are the key properties of methyl 2-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]acetate?
methyl 2-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]acetate has a molecular weight of 326.37 g/mol, XLogP of 0.37, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]acetate is sourced from PubChem (CID 799852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).