4-[(1-benzylsulfonylpiperidine-3-carbonyl)-methylamino]butanoic acid

C18H26N2O5S — CID 119173464

IUPAC4-[(1-benzylsulfonylpiperidine-3-carbonyl)-methylamino]butanoic acid
SMILESCN(CCCC(=O)O)C(=O)C1CCCN(S(=O)(=O)Cc2ccccc2)C1
InChIInChI=1S/C18H26N2O5S/c1-19(11-6-10-17(21)22)18(23)16-9-5-12-20(13-16)26(24,25)14-15-7-3-2-4-8-15/h2-4,7-8,16H,5-6,9-14H2,1H3,(H,21,22)
InChIKeyMTAPOSROPMJWRP-UHFFFAOYSA-N
MW382.48 g/mol
LogP1.55
Rot. Bonds8

About 4-[(1-benzylsulfonylpiperidine-3-carbonyl)-methylamino]butanoic acid

4-[(1-benzylsulfonylpiperidine-3-carbonyl)-methylamino]butanoic acid (PubChem CID 119173464) has the molecular formula C18H26N2O5S and a molecular weight of 382.48 g/mol. Its IUPAC name is 4-[(1-benzylsulfonylpiperidine-3-carbonyl)-methylamino]butanoic acid.

Molecular Properties

Compound Name4-[(1-benzylsulfonylpiperidine-3-carbonyl)-methylamino]butanoic acid
PubChem CID119173464
Molecular FormulaC18H26N2O5S
Molecular Weight382.48 g/mol
Exact Mass382.16
IUPAC Name4-[(1-benzylsulfonylpiperidine-3-carbonyl)-methylamino]butanoic acid
SMILESCN(CCCC(=O)O)C(=O)C1CCCN(S(=O)(=O)Cc2ccccc2)C1
InChIInChI=1S/C18H26N2O5S/c1-19(11-6-10-17(21)22)18(23)16-9-5-12-20(13-16)26(24,25)14-15-7-3-2-4-8-15/h2-4,7-8,16H,5-6,9-14H2,1H3,(H,21,22)
InChIKeyMTAPOSROPMJWRP-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

2-[(1-benzylsulfonylpiperidine-3-carbonyl)-propylamino]acetic acid
CID 119205672
4-[(1-benzylsulfonylpiperidine-3-carbonyl)amino]butanoic acid
CID 119171136
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
(1-benzylsulfonylpiperidin-3-yl)-(4-fluorophenyl)methanone
CID 110394840
3-[methyl-[1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carbonyl]amino]propanoic acid
CID 119233258
(1-benzylsulfonylpiperidin-3-yl)-(3-methylpiperazin-1-yl)methanone;hydrochloride
CID 119578003
(3R)-N-[(4-chlorophenyl)methyl]-N-methyl-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide
CID 92683172
(3R)-N-cyclopentyl-N-methyl-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide
CID 92680091
(3S)-1-benzylsulfonylpiperidin-3-ol
CID 92966032

Frequently Asked Questions

What is the IUPAC name of 4-[(1-benzylsulfonylpiperidine-3-carbonyl)-methylamino]butanoic acid?
The IUPAC name of 4-[(1-benzylsulfonylpiperidine-3-carbonyl)-methylamino]butanoic acid (CID 119173464) is 4-[(1-benzylsulfonylpiperidine-3-carbonyl)-methylamino]butanoic acid.
What is the SMILES notation for 4-[(1-benzylsulfonylpiperidine-3-carbonyl)-methylamino]butanoic acid?
The canonical SMILES for 4-[(1-benzylsulfonylpiperidine-3-carbonyl)-methylamino]butanoic acid is CN(CCCC(=O)O)C(=O)C1CCCN(S(=O)(=O)Cc2ccccc2)C1.
What is the InChIKey of 4-[(1-benzylsulfonylpiperidine-3-carbonyl)-methylamino]butanoic acid?
The InChIKey is MTAPOSROPMJWRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O5S/c1-19(11-6-10-17(21)22)18(23)16-9-5-12-20(13-16)26(24,25)14-15-7-3-2-4-8-15/h2-4,7-8,16H,5-6,9-14H2,1H3,(H,21,22).
What are the key properties of 4-[(1-benzylsulfonylpiperidine-3-carbonyl)-methylamino]butanoic acid?
4-[(1-benzylsulfonylpiperidine-3-carbonyl)-methylamino]butanoic 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 4-[(1-benzylsulfonylpiperidine-3-carbonyl)-methylamino]butanoic acid is sourced from PubChem (CID 119173464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).