4-[3-(cyclopropylmethoxy)piperidin-1-yl]sulfonylbenzoic acid

C16H21NO5S — CID 138001382

IUPAC4-[3-(cyclopropylmethoxy)piperidin-1-yl]sulfonylbenzoic acid
SMILESO=C(O)c1ccc(S(=O)(=O)N2CCCC(OCC3CC3)C2)cc1
InChIInChI=1S/C16H21NO5S/c18-16(19)13-5-7-15(8-6-13)23(20,21)17-9-1-2-14(10-17)22-11-12-3-4-12/h5-8,12,14H,1-4,9-11H2,(H,18,19)
InChIKeyIFXFBQARCGGFQU-UHFFFAOYSA-N
MW339.41 g/mol
LogP1.96
Rot. Bonds6

About 4-[3-(cyclopropylmethoxy)piperidin-1-yl]sulfonylbenzoic acid

4-[3-(cyclopropylmethoxy)piperidin-1-yl]sulfonylbenzoic acid (PubChem CID 138001382) has the molecular formula C16H21NO5S and a molecular weight of 339.41 g/mol. Its IUPAC name is 4-[3-(cyclopropylmethoxy)piperidin-1-yl]sulfonylbenzoic acid.

Molecular Properties

Compound Name4-[3-(cyclopropylmethoxy)piperidin-1-yl]sulfonylbenzoic acid
PubChem CID138001382
Molecular FormulaC16H21NO5S
Molecular Weight339.41 g/mol
Exact Mass339.11
IUPAC Name4-[3-(cyclopropylmethoxy)piperidin-1-yl]sulfonylbenzoic acid
SMILESO=C(O)c1ccc(S(=O)(=O)N2CCCC(OCC3CC3)C2)cc1
InChIInChI=1S/C16H21NO5S/c18-16(19)13-5-7-15(8-6-13)23(20,21)17-9-1-2-14(10-17)22-11-12-3-4-12/h5-8,12,14H,1-4,9-11H2,(H,18,19)
InChIKeyIFXFBQARCGGFQU-UHFFFAOYSA-N
XLogP1.96
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.41
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-tert-butylphenyl)sulfonyl-3-(cyclopropylmethoxy)pyrrolidine
CID 121197737
4-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzoic acid
CID 1132674
4-(3-methylpiperidin-1-yl)sulfonylbenzoic acid
CID 2770974
1-(benzenesulfonyl)-3-(2-methoxyethoxy)piperidine
CID 42844226
4-(3,4-dihydroxypyrrolidin-1-yl)sulfonylbenzoic acid
CID 106668323
4-(azocan-1-ylsulfonyl)benzoic acid
CID 23604687
4-(3,4-dimethoxypyrrolidin-1-yl)sulfonylbenzoic acid
CID 103531389
[4-(3-methoxypiperidin-1-yl)sulfonylphenyl]methanol
CID 102970801
4-[3-(hydroxymethyl)piperidin-1-yl]sulfonylbenzamide
CID 43589644
(3R)-1-(3-chloro-4-methylphenyl)sulfonyl-3-(cyclopropylmethoxy)pyrrolidine
CID 129357025
(3S)-1-[4-(2-bromoethoxy)phenyl]sulfonyl-3-ethoxypiperidine
CID 97339764
4-(4-propylpiperidin-1-yl)sulfonylbenzoic acid
CID 62206118

Frequently Asked Questions

What is the IUPAC name of 4-[3-(cyclopropylmethoxy)piperidin-1-yl]sulfonylbenzoic acid?
The IUPAC name of 4-[3-(cyclopropylmethoxy)piperidin-1-yl]sulfonylbenzoic acid (CID 138001382) is 4-[3-(cyclopropylmethoxy)piperidin-1-yl]sulfonylbenzoic acid.
What is the SMILES notation for 4-[3-(cyclopropylmethoxy)piperidin-1-yl]sulfonylbenzoic acid?
The canonical SMILES for 4-[3-(cyclopropylmethoxy)piperidin-1-yl]sulfonylbenzoic acid is O=C(O)c1ccc(S(=O)(=O)N2CCCC(OCC3CC3)C2)cc1.
What is the InChIKey of 4-[3-(cyclopropylmethoxy)piperidin-1-yl]sulfonylbenzoic acid?
The InChIKey is IFXFBQARCGGFQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO5S/c18-16(19)13-5-7-15(8-6-13)23(20,21)17-9-1-2-14(10-17)22-11-12-3-4-12/h5-8,12,14H,1-4,9-11H2,(H,18,19).
What are the key properties of 4-[3-(cyclopropylmethoxy)piperidin-1-yl]sulfonylbenzoic acid?
4-[3-(cyclopropylmethoxy)piperidin-1-yl]sulfonylbenzoic acid has a molecular weight of 339.41 g/mol, XLogP of 1.96, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(cyclopropylmethoxy)piperidin-1-yl]sulfonylbenzoic acid is sourced from PubChem (CID 138001382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).