5-piperidin-1-ylsulfonyl-2-pyrrolidin-1-ylbenzoic acid

C16H22N2O4S — CID 2565885

IUPAC5-piperidin-1-ylsulfonyl-2-pyrrolidin-1-ylbenzoic acid
SMILESO=C(O)c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCCC1
InChIInChI=1S/C16H22N2O4S/c19-16(20)14-12-13(6-7-15(14)17-8-4-5-9-17)23(21,22)18-10-2-1-3-11-18/h6-7,12H,1-5,8-11H2,(H,19,20)
InChIKeyCVQIKJWNPWDPEZ-UHFFFAOYSA-N
MW338.43 g/mol
LogP2.16
Rot. Bonds4

About 5-piperidin-1-ylsulfonyl-2-pyrrolidin-1-ylbenzoic acid

5-piperidin-1-ylsulfonyl-2-pyrrolidin-1-ylbenzoic acid (PubChem CID 2565885) has the molecular formula C16H22N2O4S and a molecular weight of 338.43 g/mol. Its IUPAC name is 5-piperidin-1-ylsulfonyl-2-pyrrolidin-1-ylbenzoic acid.

Molecular Properties

Compound Name5-piperidin-1-ylsulfonyl-2-pyrrolidin-1-ylbenzoic acid
PubChem CID2565885
Molecular FormulaC16H22N2O4S
Molecular Weight338.43 g/mol
Exact Mass338.13
IUPAC Name5-piperidin-1-ylsulfonyl-2-pyrrolidin-1-ylbenzoic acid
SMILESO=C(O)c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCCC1
InChIInChI=1S/C16H22N2O4S/c19-16(20)14-12-13(6-7-15(14)17-8-4-5-9-17)23(21,22)18-10-2-1-3-11-18/h6-7,12H,1-5,8-11H2,(H,19,20)
InChIKeyCVQIKJWNPWDPEZ-UHFFFAOYSA-N
XLogP2.16
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-piperidin-1-ylsulfonyl-2-pyrrolidin-1-ylbenzoic acid?
The IUPAC name of 5-piperidin-1-ylsulfonyl-2-pyrrolidin-1-ylbenzoic acid (CID 2565885) is 5-piperidin-1-ylsulfonyl-2-pyrrolidin-1-ylbenzoic acid.
What is the SMILES notation for 5-piperidin-1-ylsulfonyl-2-pyrrolidin-1-ylbenzoic acid?
The canonical SMILES for 5-piperidin-1-ylsulfonyl-2-pyrrolidin-1-ylbenzoic acid is O=C(O)c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCCC1.
What is the InChIKey of 5-piperidin-1-ylsulfonyl-2-pyrrolidin-1-ylbenzoic acid?
The InChIKey is CVQIKJWNPWDPEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O4S/c19-16(20)14-12-13(6-7-15(14)17-8-4-5-9-17)23(21,22)18-10-2-1-3-11-18/h6-7,12H,1-5,8-11H2,(H,19,20).
What are the key properties of 5-piperidin-1-ylsulfonyl-2-pyrrolidin-1-ylbenzoic acid?
5-piperidin-1-ylsulfonyl-2-pyrrolidin-1-ylbenzoic acid has a molecular weight of 338.43 g/mol, XLogP of 2.16, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-piperidin-1-ylsulfonyl-2-pyrrolidin-1-ylbenzoic acid is sourced from PubChem (CID 2565885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).