(E)-3-[1-(2-chloro-6-methylphenyl)sulfonylpiperidin-2-yl]prop-2-enoic acid

C15H18ClNO4S — CID 66754458

IUPAC(E)-3-[1-(2-chloro-6-methylphenyl)sulfonylpiperidin-2-yl]prop-2-enoic acid
SMILESCc1cccc(Cl)c1S(=O)(=O)N1CCCCC1/C=C/C(=O)O
InChIInChI=1S/C15H18ClNO4S/c1-11-5-4-7-13(16)15(11)22(20,21)17-10-3-2-6-12(17)8-9-14(18)19/h4-5,7-9,12H,2-3,6,10H2,1H3,(H,18,19)/b9-8+
InChIKeyQNEDBTBSYGEIRW-CMDGGOBGSA-N
MW343.83 g/mol
LogP2.83
Rot. Bonds4

About (E)-3-[1-(2-chloro-6-methylphenyl)sulfonylpiperidin-2-yl]prop-2-enoic acid

(E)-3-[1-(2-chloro-6-methylphenyl)sulfonylpiperidin-2-yl]prop-2-enoic acid (PubChem CID 66754458) has the molecular formula C15H18ClNO4S and a molecular weight of 343.83 g/mol. Its IUPAC name is (E)-3-[1-(2-chloro-6-methylphenyl)sulfonylpiperidin-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[1-(2-chloro-6-methylphenyl)sulfonylpiperidin-2-yl]prop-2-enoic acid
PubChem CID66754458
Molecular FormulaC15H18ClNO4S
Molecular Weight343.83 g/mol
Exact Mass343.06
IUPAC Name(E)-3-[1-(2-chloro-6-methylphenyl)sulfonylpiperidin-2-yl]prop-2-enoic acid
SMILESCc1cccc(Cl)c1S(=O)(=O)N1CCCCC1/C=C/C(=O)O
InChIInChI=1S/C15H18ClNO4S/c1-11-5-4-7-13(16)15(11)22(20,21)17-10-3-2-6-12(17)8-9-14(18)19/h4-5,7-9,12H,2-3,6,10H2,1H3,(H,18,19)/b9-8+
InChIKeyQNEDBTBSYGEIRW-CMDGGOBGSA-N
XLogP2.83
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.83
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[1-(2-chloro-6-methylphenyl)sulfonylpiperidin-2-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[1-(2-chloro-6-methylphenyl)sulfonylpiperidin-2-yl]prop-2-enoic acid (CID 66754458) is (E)-3-[1-(2-chloro-6-methylphenyl)sulfonylpiperidin-2-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[1-(2-chloro-6-methylphenyl)sulfonylpiperidin-2-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[1-(2-chloro-6-methylphenyl)sulfonylpiperidin-2-yl]prop-2-enoic acid is Cc1cccc(Cl)c1S(=O)(=O)N1CCCCC1/C=C/C(=O)O.
What is the InChIKey of (E)-3-[1-(2-chloro-6-methylphenyl)sulfonylpiperidin-2-yl]prop-2-enoic acid?
The InChIKey is QNEDBTBSYGEIRW-CMDGGOBGSA-N. The full InChI is InChI=1S/C15H18ClNO4S/c1-11-5-4-7-13(16)15(11)22(20,21)17-10-3-2-6-12(17)8-9-14(18)19/h4-5,7-9,12H,2-3,6,10H2,1H3,(H,18,19)/b9-8+.
What are the key properties of (E)-3-[1-(2-chloro-6-methylphenyl)sulfonylpiperidin-2-yl]prop-2-enoic acid?
(E)-3-[1-(2-chloro-6-methylphenyl)sulfonylpiperidin-2-yl]prop-2-enoic acid has a molecular weight of 343.83 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1-(2-chloro-6-methylphenyl)sulfonylpiperidin-2-yl]prop-2-enoic acid is sourced from PubChem (CID 66754458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).