3-chloro-4-fluoro-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)benzenesulfonamide

C18H20ClFN2O4S2 — CID 3671839

IUPAC3-chloro-4-fluoro-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N2CCCCC2)cc1NS(=O)(=O)c1ccc(F)c(Cl)c1
InChIInChI=1S/C18H20ClFN2O4S2/c1-13-5-6-15(28(25,26)22-9-3-2-4-10-22)12-18(13)21-27(23,24)14-7-8-17(20)16(19)11-14/h5-8,11-12,21H,2-4,9-10H2,1H3
InChIKeyPQOBQQBSYLKHDU-UHFFFAOYSA-N
MW446.95 g/mol
LogP3.76
Rot. Bonds5

About 3-chloro-4-fluoro-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)benzenesulfonamide

3-chloro-4-fluoro-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)benzenesulfonamide (PubChem CID 3671839) has the molecular formula C18H20ClFN2O4S2 and a molecular weight of 446.95 g/mol. Its IUPAC name is 3-chloro-4-fluoro-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-4-fluoro-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)benzenesulfonamide
PubChem CID3671839
Molecular FormulaC18H20ClFN2O4S2
Molecular Weight446.95 g/mol
Exact Mass446.05
IUPAC Name3-chloro-4-fluoro-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N2CCCCC2)cc1NS(=O)(=O)c1ccc(F)c(Cl)c1
InChIInChI=1S/C18H20ClFN2O4S2/c1-13-5-6-15(28(25,26)22-9-3-2-4-10-22)12-18(13)21-27(23,24)14-7-8-17(20)16(19)11-14/h5-8,11-12,21H,2-4,9-10H2,1H3
InChIKeyPQOBQQBSYLKHDU-UHFFFAOYSA-N
XLogP3.76
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.95
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-fluoro-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)benzenesulfonamide?
The IUPAC name of 3-chloro-4-fluoro-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)benzenesulfonamide (CID 3671839) is 3-chloro-4-fluoro-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)benzenesulfonamide.
What is the SMILES notation for 3-chloro-4-fluoro-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)benzenesulfonamide?
The canonical SMILES for 3-chloro-4-fluoro-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)benzenesulfonamide is Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NS(=O)(=O)c1ccc(F)c(Cl)c1.
What is the InChIKey of 3-chloro-4-fluoro-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)benzenesulfonamide?
The InChIKey is PQOBQQBSYLKHDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClFN2O4S2/c1-13-5-6-15(28(25,26)22-9-3-2-4-10-22)12-18(13)21-27(23,24)14-7-8-17(20)16(19)11-14/h5-8,11-12,21H,2-4,9-10H2,1H3.
What are the key properties of 3-chloro-4-fluoro-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)benzenesulfonamide?
3-chloro-4-fluoro-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)benzenesulfonamide has a molecular weight of 446.95 g/mol, XLogP of 3.76, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-fluoro-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)benzenesulfonamide is sourced from PubChem (CID 3671839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).