2-[(1-benzylsulfonylpiperidine-3-carbonyl)-propylamino]acetic acid

C18H26N2O5S — CID 119205672

IUPAC2-[(1-benzylsulfonylpiperidine-3-carbonyl)-propylamino]acetic acid
SMILESCCCN(CC(=O)O)C(=O)C1CCCN(S(=O)(=O)Cc2ccccc2)C1
InChIInChI=1S/C18H26N2O5S/c1-2-10-19(13-17(21)22)18(23)16-9-6-11-20(12-16)26(24,25)14-15-7-4-3-5-8-15/h3-5,7-8,16H,2,6,9-14H2,1H3,(H,21,22)
InChIKeyGWWFVXDXRCTJNA-UHFFFAOYSA-N
MW382.48 g/mol
LogP1.55
Rot. Bonds8

About 2-[(1-benzylsulfonylpiperidine-3-carbonyl)-propylamino]acetic acid

2-[(1-benzylsulfonylpiperidine-3-carbonyl)-propylamino]acetic acid (PubChem CID 119205672) has the molecular formula C18H26N2O5S and a molecular weight of 382.48 g/mol. Its IUPAC name is 2-[(1-benzylsulfonylpiperidine-3-carbonyl)-propylamino]acetic acid.

Molecular Properties

Compound Name2-[(1-benzylsulfonylpiperidine-3-carbonyl)-propylamino]acetic acid
PubChem CID119205672
Molecular FormulaC18H26N2O5S
Molecular Weight382.48 g/mol
Exact Mass382.16
IUPAC Name2-[(1-benzylsulfonylpiperidine-3-carbonyl)-propylamino]acetic acid
SMILESCCCN(CC(=O)O)C(=O)C1CCCN(S(=O)(=O)Cc2ccccc2)C1
InChIInChI=1S/C18H26N2O5S/c1-2-10-19(13-17(21)22)18(23)16-9-6-11-20(12-16)26(24,25)14-15-7-4-3-5-8-15/h3-5,7-8,16H,2,6,9-14H2,1H3,(H,21,22)
InChIKeyGWWFVXDXRCTJNA-UHFFFAOYSA-N
XLogP1.55
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.48
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(1-benzylsulfonylpiperidine-3-carbonyl)-methylamino]butanoic acid
CID 119173464
1-benzylsulfonylpiperidine-3-carboxylic acid
CID 16773365
(3S)-1-benzylsulfonyl-N'-(cyclopropanecarbonyl)piperidine-3-carbohydrazide
CID 1444999
(3R)-N,N-dimethyl-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide
CID 30384764
(3S)-N,N-dimethyl-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide
CID 30384770
[4-(1-aminoethyl)piperidin-1-yl]-(1-benzylsulfonylpiperidin-3-yl)methanone
CID 119518359
1-benzylsulfonyl-N-[2-(ethylamino)ethyl]piperidine-3-carboxamide
CID 119506455
(3R)-N-cyclopentyl-N-methyl-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide
CID 92680091
(1-benzylsulfonylpiperidin-3-yl)-(4-fluorophenyl)methanone
CID 110394840
(3S)-1-benzylsulfonylpiperidin-3-ol
CID 92966032
(1-benzylsulfonylpiperidin-3-yl)-[3-(methylamino)piperidin-1-yl]methanone;hydrochloride
CID 119489941
4-[(1-benzylsulfonylpiperidine-3-carbonyl)amino]butanoic acid
CID 119171136

Frequently Asked Questions

What is the IUPAC name of 2-[(1-benzylsulfonylpiperidine-3-carbonyl)-propylamino]acetic acid?
The IUPAC name of 2-[(1-benzylsulfonylpiperidine-3-carbonyl)-propylamino]acetic acid (CID 119205672) is 2-[(1-benzylsulfonylpiperidine-3-carbonyl)-propylamino]acetic acid.
What is the SMILES notation for 2-[(1-benzylsulfonylpiperidine-3-carbonyl)-propylamino]acetic acid?
The canonical SMILES for 2-[(1-benzylsulfonylpiperidine-3-carbonyl)-propylamino]acetic acid is CCCN(CC(=O)O)C(=O)C1CCCN(S(=O)(=O)Cc2ccccc2)C1.
What is the InChIKey of 2-[(1-benzylsulfonylpiperidine-3-carbonyl)-propylamino]acetic acid?
The InChIKey is GWWFVXDXRCTJNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O5S/c1-2-10-19(13-17(21)22)18(23)16-9-6-11-20(12-16)26(24,25)14-15-7-4-3-5-8-15/h3-5,7-8,16H,2,6,9-14H2,1H3,(H,21,22).
What are the key properties of 2-[(1-benzylsulfonylpiperidine-3-carbonyl)-propylamino]acetic acid?
2-[(1-benzylsulfonylpiperidine-3-carbonyl)-propylamino]acetic acid has a molecular weight of 382.48 g/mol, XLogP of 1.55, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-benzylsulfonylpiperidine-3-carbonyl)-propylamino]acetic acid is sourced from PubChem (CID 119205672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).