2-chloro-5-piperidin-1-ylsulfonylbenzoic acid

C12H14ClNO4S — CID 767893

IUPAC2-chloro-5-piperidin-1-ylsulfonylbenzoic acid
SMILESO=C(O)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl
InChIInChI=1S/C12H14ClNO4S/c13-11-5-4-9(8-10(11)12(15)16)19(17,18)14-6-2-1-3-7-14/h4-5,8H,1-3,6-7H2,(H,15,16)
InChIKeyRYCLZKQOCUAPMF-UHFFFAOYSA-N
MW303.77 g/mol
LogP2.21
Rot. Bonds3

About 2-chloro-5-piperidin-1-ylsulfonylbenzoic acid

2-chloro-5-piperidin-1-ylsulfonylbenzoic acid (PubChem CID 767893) has the molecular formula C12H14ClNO4S and a molecular weight of 303.77 g/mol. Its IUPAC name is 2-chloro-5-piperidin-1-ylsulfonylbenzoic acid.

Molecular Properties

Compound Name2-chloro-5-piperidin-1-ylsulfonylbenzoic acid
PubChem CID767893
Molecular FormulaC12H14ClNO4S
Molecular Weight303.77 g/mol
Exact Mass303.03
IUPAC Name2-chloro-5-piperidin-1-ylsulfonylbenzoic acid
SMILESO=C(O)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl
InChIInChI=1S/C12H14ClNO4S/c13-11-5-4-9(8-10(11)12(15)16)19(17,18)14-6-2-1-3-7-14/h4-5,8H,1-3,6-7H2,(H,15,16)
InChIKeyRYCLZKQOCUAPMF-UHFFFAOYSA-N
XLogP2.21
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.77
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-piperidin-1-ylsulfonylbenzoic acid?
The IUPAC name of 2-chloro-5-piperidin-1-ylsulfonylbenzoic acid (CID 767893) is 2-chloro-5-piperidin-1-ylsulfonylbenzoic acid.
What is the SMILES notation for 2-chloro-5-piperidin-1-ylsulfonylbenzoic acid?
The canonical SMILES for 2-chloro-5-piperidin-1-ylsulfonylbenzoic acid is O=C(O)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl.
What is the InChIKey of 2-chloro-5-piperidin-1-ylsulfonylbenzoic acid?
The InChIKey is RYCLZKQOCUAPMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO4S/c13-11-5-4-9(8-10(11)12(15)16)19(17,18)14-6-2-1-3-7-14/h4-5,8H,1-3,6-7H2,(H,15,16).
What are the key properties of 2-chloro-5-piperidin-1-ylsulfonylbenzoic acid?
2-chloro-5-piperidin-1-ylsulfonylbenzoic acid has a molecular weight of 303.77 g/mol, XLogP of 2.21, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-piperidin-1-ylsulfonylbenzoic acid is sourced from PubChem (CID 767893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).