3-[ethyl-(2-methyl-5-piperidin-1-ylsulfonylbenzoyl)amino]propanoic acid

C18H26N2O5S — CID 119191193

IUPAC3-[ethyl-(2-methyl-5-piperidin-1-ylsulfonylbenzoyl)amino]propanoic acid
SMILESCCN(CCC(=O)O)C(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1C
InChIInChI=1S/C18H26N2O5S/c1-3-19(12-9-17(21)22)18(23)16-13-15(8-7-14(16)2)26(24,25)20-10-5-4-6-11-20/h7-8,13H,3-6,9-12H2,1-2H3,(H,21,22)
InChIKeyKWSDGNANXPVQRM-UHFFFAOYSA-N
MW382.48 g/mol
LogP2.11
Rot. Bonds7

About 3-[ethyl-(2-methyl-5-piperidin-1-ylsulfonylbenzoyl)amino]propanoic acid

3-[ethyl-(2-methyl-5-piperidin-1-ylsulfonylbenzoyl)amino]propanoic acid (PubChem CID 119191193) has the molecular formula C18H26N2O5S and a molecular weight of 382.48 g/mol. Its IUPAC name is 3-[ethyl-(2-methyl-5-piperidin-1-ylsulfonylbenzoyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[ethyl-(2-methyl-5-piperidin-1-ylsulfonylbenzoyl)amino]propanoic acid
PubChem CID119191193
Molecular FormulaC18H26N2O5S
Molecular Weight382.48 g/mol
Exact Mass382.16
IUPAC Name3-[ethyl-(2-methyl-5-piperidin-1-ylsulfonylbenzoyl)amino]propanoic acid
SMILESCCN(CCC(=O)O)C(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1C
InChIInChI=1S/C18H26N2O5S/c1-3-19(12-9-17(21)22)18(23)16-13-15(8-7-14(16)2)26(24,25)20-10-5-4-6-11-20/h7-8,13H,3-6,9-12H2,1-2H3,(H,21,22)
InChIKeyKWSDGNANXPVQRM-UHFFFAOYSA-N
XLogP2.11
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.48
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-5-piperidin-1-ylsulfonyl-N,N-dipropylbenzamide
CID 55347248
2-chloro-N-ethyl-N-(2-hydroxyethyl)-5-pyrrolidin-1-ylsulfonylbenzamide
CID 78855508
2-[cyclopropyl-(2-methyl-5-piperidin-1-ylsulfonylbenzoyl)amino]acetic acid
CID 119194905
5-(azepan-1-ylsulfonyl)-N-butyl-2-methylbenzamide
CID 53281850
N,N-diethyl-2-methoxy-5-piperidin-1-ylsulfonylbenzamide
CID 28590980
N-benzyl-N-(2-methoxyethyl)-2-methyl-5-piperidin-1-ylsulfonylbenzamide
CID 99144006
3-[ethyl-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoyl]amino]propanoic acid
CID 119190952
2-methyl-5-piperidin-1-ylsulfonyl-N-prop-2-ynylbenzamide
CID 7997753
2-methyl-5-piperidin-1-ylsulfonylbenzoyl chloride
CID 20982783
azepan-1-yl-(2-methyl-5-piperidin-1-ylsulfonylphenyl)methanone
CID 2344798
2-methyl-5-piperidin-1-ylsulfonyl-N-(1,2,4-triazol-4-yl)benzamide
CID 2344795
N,2-dimethyl-N-(1-phenylethyl)-5-piperidin-1-ylsulfonylbenzamide
CID 43021987

Frequently Asked Questions

What is the IUPAC name of 3-[ethyl-(2-methyl-5-piperidin-1-ylsulfonylbenzoyl)amino]propanoic acid?
The IUPAC name of 3-[ethyl-(2-methyl-5-piperidin-1-ylsulfonylbenzoyl)amino]propanoic acid (CID 119191193) is 3-[ethyl-(2-methyl-5-piperidin-1-ylsulfonylbenzoyl)amino]propanoic acid.
What is the SMILES notation for 3-[ethyl-(2-methyl-5-piperidin-1-ylsulfonylbenzoyl)amino]propanoic acid?
The canonical SMILES for 3-[ethyl-(2-methyl-5-piperidin-1-ylsulfonylbenzoyl)amino]propanoic acid is CCN(CCC(=O)O)C(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1C.
What is the InChIKey of 3-[ethyl-(2-methyl-5-piperidin-1-ylsulfonylbenzoyl)amino]propanoic acid?
The InChIKey is KWSDGNANXPVQRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O5S/c1-3-19(12-9-17(21)22)18(23)16-13-15(8-7-14(16)2)26(24,25)20-10-5-4-6-11-20/h7-8,13H,3-6,9-12H2,1-2H3,(H,21,22).
What are the key properties of 3-[ethyl-(2-methyl-5-piperidin-1-ylsulfonylbenzoyl)amino]propanoic acid?
3-[ethyl-(2-methyl-5-piperidin-1-ylsulfonylbenzoyl)amino]propanoic acid has a molecular weight of 382.48 g/mol, XLogP of 2.11, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl-(2-methyl-5-piperidin-1-ylsulfonylbenzoyl)amino]propanoic acid is sourced from PubChem (CID 119191193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).