3-chloro-N-[2-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]-2-oxoethyl]benzenesulfonamide

C17H16ClFN2O5S2 — CID 71809221

IUPAC3-chloro-N-[2-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]-2-oxoethyl]benzenesulfonamide
SMILESO=C(CNS(=O)(=O)c1cccc(Cl)c1)N1CC(S(=O)(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C17H16ClFN2O5S2/c18-12-2-1-3-15(8-12)28(25,26)20-9-17(22)21-10-16(11-21)27(23,24)14-6-4-13(19)5-7-14/h1-8,16,20H,9-11H2
InChIKeyVPPKSILGEGKMND-UHFFFAOYSA-N
MW446.91 g/mol
LogP1.44
Rot. Bonds6

About 3-chloro-N-[2-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]-2-oxoethyl]benzenesulfonamide

3-chloro-N-[2-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]-2-oxoethyl]benzenesulfonamide (PubChem CID 71809221) has the molecular formula C17H16ClFN2O5S2 and a molecular weight of 446.91 g/mol. Its IUPAC name is 3-chloro-N-[2-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]-2-oxoethyl]benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-N-[2-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]-2-oxoethyl]benzenesulfonamide
PubChem CID71809221
Molecular FormulaC17H16ClFN2O5S2
Molecular Weight446.91 g/mol
Exact Mass446.02
IUPAC Name3-chloro-N-[2-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]-2-oxoethyl]benzenesulfonamide
SMILESO=C(CNS(=O)(=O)c1cccc(Cl)c1)N1CC(S(=O)(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C17H16ClFN2O5S2/c18-12-2-1-3-15(8-12)28(25,26)20-9-17(22)21-10-16(11-21)27(23,24)14-6-4-13(19)5-7-14/h1-8,16,20H,9-11H2
InChIKeyVPPKSILGEGKMND-UHFFFAOYSA-N
XLogP1.44
TPSA100.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.91
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[2-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]-2-oxoethyl]benzenesulfonamide?
The IUPAC name of 3-chloro-N-[2-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]-2-oxoethyl]benzenesulfonamide (CID 71809221) is 3-chloro-N-[2-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]-2-oxoethyl]benzenesulfonamide.
What is the SMILES notation for 3-chloro-N-[2-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]-2-oxoethyl]benzenesulfonamide?
The canonical SMILES for 3-chloro-N-[2-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]-2-oxoethyl]benzenesulfonamide is O=C(CNS(=O)(=O)c1cccc(Cl)c1)N1CC(S(=O)(=O)c2ccc(F)cc2)C1.
What is the InChIKey of 3-chloro-N-[2-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]-2-oxoethyl]benzenesulfonamide?
The InChIKey is VPPKSILGEGKMND-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClFN2O5S2/c18-12-2-1-3-15(8-12)28(25,26)20-9-17(22)21-10-16(11-21)27(23,24)14-6-4-13(19)5-7-14/h1-8,16,20H,9-11H2.
What are the key properties of 3-chloro-N-[2-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]-2-oxoethyl]benzenesulfonamide?
3-chloro-N-[2-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]-2-oxoethyl]benzenesulfonamide has a molecular weight of 446.91 g/mol, XLogP of 1.44, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[2-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]-2-oxoethyl]benzenesulfonamide is sourced from PubChem (CID 71809221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).