methyl 4-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]butanoate

C16H22N2O5S — CID 8698092

IUPACmethyl 4-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]butanoate
SMILESCOC(=O)CCCNC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C16H22N2O5S/c1-23-15(19)5-4-10-17-16(20)13-6-8-14(9-7-13)24(21,22)18-11-2-3-12-18/h6-9H,2-5,10-12H2,1H3,(H,17,20)
InChIKeyQKXNEYWBCQFDKP-UHFFFAOYSA-N
MW354.43 g/mol
LogP1.15
Rot. Bonds7

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

methyl 4-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]butanoate (PubChem CID 8698092) has the molecular formula C16H22N2O5S and a molecular weight of 354.43 g/mol. Its IUPAC name is methyl 4-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]butanoate.

Molecular Properties

Compound Namemethyl 4-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]butanoate
PubChem CID8698092
Molecular FormulaC16H22N2O5S
Molecular Weight354.43 g/mol
Exact Mass354.12
IUPAC Namemethyl 4-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]butanoate
SMILESCOC(=O)CCCNC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C16H22N2O5S/c1-23-15(19)5-4-10-17-16(20)13-6-8-14(9-7-13)24(21,22)18-11-2-3-12-18/h6-9H,2-5,10-12H2,1H3,(H,17,20)
InChIKeyQKXNEYWBCQFDKP-UHFFFAOYSA-N
XLogP1.15
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]acetate
CID 799852
[2-[(4-methoxy-4-oxobutyl)amino]-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 9334670
4-(azepan-1-ylsulfonyl)-N-hexylbenzamide
CID 8886320
4-methoxy-N-[4-oxo-4-(4-piperidin-1-ylsulfonylanilino)butyl]benzamide
CID 55624016
methyl 6-[[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoyl]amino]hexanoate
CID 9221041
methyl 6-[[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoyl]amino]hexanoate
CID 9221043
N-ethyl-4-pyrrolidin-1-ylsulfonylbenzamide
CID 26264709
N-[3-(3,4-dimethoxyphenyl)propyl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 95091650
dimethyl-[2-[(4-piperidin-1-ylsulfonylbenzoyl)amino]ethyl]azanium
CID 4992823
4-(azepan-1-ylsulfonyl)-N-[2-[(4-chlorobenzoyl)amino]ethyl]benzamide
CID 34991413
N-[2-[di(propan-2-yl)amino]ethyl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 8919211
N-[3-(4-chlorophenyl)propyl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 100681854

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]butanoate?
The IUPAC name of methyl 4-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]butanoate (CID 8698092) is methyl 4-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]butanoate.
What is the SMILES notation for methyl 4-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]butanoate?
The canonical SMILES for methyl 4-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]butanoate is COC(=O)CCCNC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1.
What is the InChIKey of methyl 4-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]butanoate?
The InChIKey is QKXNEYWBCQFDKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O5S/c1-23-15(19)5-4-10-17-16(20)13-6-8-14(9-7-13)24(21,22)18-11-2-3-12-18/h6-9H,2-5,10-12H2,1H3,(H,17,20).
What are the key properties of methyl 4-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]butanoate?
methyl 4-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]butanoate has a molecular weight of 354.43 g/mol, XLogP of 1.15, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]butanoate is sourced from PubChem (CID 8698092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).