3-chloro-2-fluoro-N-[4-(1-prop-2-enoylpiperidin-4-yl)oxyphenyl]benzenesulfonamide

C20H20ClFN2O4S — CID 172887366

IUPAC3-chloro-2-fluoro-N-[4-(1-prop-2-enoylpiperidin-4-yl)oxyphenyl]benzenesulfonamide
SMILESC=CC(=O)N1CCC(Oc2ccc(NS(=O)(=O)c3cccc(Cl)c3F)cc2)CC1
InChIInChI=1S/C20H20ClFN2O4S/c1-2-19(25)24-12-10-16(11-13-24)28-15-8-6-14(7-9-15)23-29(26,27)18-5-3-4-17(21)20(18)22/h2-9,16,23H,1,10-13H2
InChIKeyQEIQJWNLAGIJFE-UHFFFAOYSA-N
MW438.91 g/mol
LogP3.84
Rot. Bonds6

About 3-chloro-2-fluoro-N-[4-(1-prop-2-enoylpiperidin-4-yl)oxyphenyl]benzenesulfonamide

3-chloro-2-fluoro-N-[4-(1-prop-2-enoylpiperidin-4-yl)oxyphenyl]benzenesulfonamide (PubChem CID 172887366) has the molecular formula C20H20ClFN2O4S and a molecular weight of 438.91 g/mol. Its IUPAC name is 3-chloro-2-fluoro-N-[4-(1-prop-2-enoylpiperidin-4-yl)oxyphenyl]benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-2-fluoro-N-[4-(1-prop-2-enoylpiperidin-4-yl)oxyphenyl]benzenesulfonamide
PubChem CID172887366
Molecular FormulaC20H20ClFN2O4S
Molecular Weight438.91 g/mol
Exact Mass438.08
IUPAC Name3-chloro-2-fluoro-N-[4-(1-prop-2-enoylpiperidin-4-yl)oxyphenyl]benzenesulfonamide
SMILESC=CC(=O)N1CCC(Oc2ccc(NS(=O)(=O)c3cccc(Cl)c3F)cc2)CC1
InChIInChI=1S/C20H20ClFN2O4S/c1-2-19(25)24-12-10-16(11-13-24)28-15-8-6-14(7-9-15)23-29(26,27)18-5-3-4-17(21)20(18)22/h2-9,16,23H,1,10-13H2
InChIKeyQEIQJWNLAGIJFE-UHFFFAOYSA-N
XLogP3.84
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.91
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 3-chloro-2-fluoro-N-[4-(1-prop-2-enoylpiperidin-4-yl)oxyphenyl]benzenesulfonamide?
The IUPAC name of 3-chloro-2-fluoro-N-[4-(1-prop-2-enoylpiperidin-4-yl)oxyphenyl]benzenesulfonamide (CID 172887366) is 3-chloro-2-fluoro-N-[4-(1-prop-2-enoylpiperidin-4-yl)oxyphenyl]benzenesulfonamide.
What is the SMILES notation for 3-chloro-2-fluoro-N-[4-(1-prop-2-enoylpiperidin-4-yl)oxyphenyl]benzenesulfonamide?
The canonical SMILES for 3-chloro-2-fluoro-N-[4-(1-prop-2-enoylpiperidin-4-yl)oxyphenyl]benzenesulfonamide is C=CC(=O)N1CCC(Oc2ccc(NS(=O)(=O)c3cccc(Cl)c3F)cc2)CC1.
What is the InChIKey of 3-chloro-2-fluoro-N-[4-(1-prop-2-enoylpiperidin-4-yl)oxyphenyl]benzenesulfonamide?
The InChIKey is QEIQJWNLAGIJFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClFN2O4S/c1-2-19(25)24-12-10-16(11-13-24)28-15-8-6-14(7-9-15)23-29(26,27)18-5-3-4-17(21)20(18)22/h2-9,16,23H,1,10-13H2.
What are the key properties of 3-chloro-2-fluoro-N-[4-(1-prop-2-enoylpiperidin-4-yl)oxyphenyl]benzenesulfonamide?
3-chloro-2-fluoro-N-[4-(1-prop-2-enoylpiperidin-4-yl)oxyphenyl]benzenesulfonamide has a molecular weight of 438.91 g/mol, XLogP of 3.84, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-fluoro-N-[4-(1-prop-2-enoylpiperidin-4-yl)oxyphenyl]benzenesulfonamide is sourced from PubChem (CID 172887366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).