4-chloro-N-[1-(furan-2-ylmethyl)piperidin-4-yl]-N-(4-methylphenyl)benzenesulfonamide

C23H25ClN2O3S — CID 46055225

IUPAC4-chloro-N-[1-(furan-2-ylmethyl)piperidin-4-yl]-N-(4-methylphenyl)benzenesulfonamide
SMILESCc1ccc(N(C2CCN(Cc3ccco3)CC2)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C23H25ClN2O3S/c1-18-4-8-20(9-5-18)26(30(27,28)23-10-6-19(24)7-11-23)21-12-14-25(15-13-21)17-22-3-2-16-29-22/h2-11,16,21H,12-15,17H2,1H3
InChIKeyDBNKQAZACYORAT-UHFFFAOYSA-N
MW444.98 g/mol
LogP5.10
Rot. Bonds6

About 4-chloro-N-[1-(furan-2-ylmethyl)piperidin-4-yl]-N-(4-methylphenyl)benzenesulfonamide

4-chloro-N-[1-(furan-2-ylmethyl)piperidin-4-yl]-N-(4-methylphenyl)benzenesulfonamide (PubChem CID 46055225) has the molecular formula C23H25ClN2O3S and a molecular weight of 444.98 g/mol. Its IUPAC name is 4-chloro-N-[1-(furan-2-ylmethyl)piperidin-4-yl]-N-(4-methylphenyl)benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[1-(furan-2-ylmethyl)piperidin-4-yl]-N-(4-methylphenyl)benzenesulfonamide
PubChem CID46055225
Molecular FormulaC23H25ClN2O3S
Molecular Weight444.98 g/mol
Exact Mass444.13
IUPAC Name4-chloro-N-[1-(furan-2-ylmethyl)piperidin-4-yl]-N-(4-methylphenyl)benzenesulfonamide
SMILESCc1ccc(N(C2CCN(Cc3ccco3)CC2)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C23H25ClN2O3S/c1-18-4-8-20(9-5-18)26(30(27,28)23-10-6-19(24)7-11-23)21-12-14-25(15-13-21)17-22-3-2-16-29-22/h2-11,16,21H,12-15,17H2,1H3
InChIKeyDBNKQAZACYORAT-UHFFFAOYSA-N
XLogP5.10
TPSA53.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.98
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[1-(furan-2-ylmethyl)piperidin-4-yl]-N-(4-methylphenyl)benzenesulfonamide?
The IUPAC name of 4-chloro-N-[1-(furan-2-ylmethyl)piperidin-4-yl]-N-(4-methylphenyl)benzenesulfonamide (CID 46055225) is 4-chloro-N-[1-(furan-2-ylmethyl)piperidin-4-yl]-N-(4-methylphenyl)benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[1-(furan-2-ylmethyl)piperidin-4-yl]-N-(4-methylphenyl)benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[1-(furan-2-ylmethyl)piperidin-4-yl]-N-(4-methylphenyl)benzenesulfonamide is Cc1ccc(N(C2CCN(Cc3ccco3)CC2)S(=O)(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of 4-chloro-N-[1-(furan-2-ylmethyl)piperidin-4-yl]-N-(4-methylphenyl)benzenesulfonamide?
The InChIKey is DBNKQAZACYORAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN2O3S/c1-18-4-8-20(9-5-18)26(30(27,28)23-10-6-19(24)7-11-23)21-12-14-25(15-13-21)17-22-3-2-16-29-22/h2-11,16,21H,12-15,17H2,1H3.
What are the key properties of 4-chloro-N-[1-(furan-2-ylmethyl)piperidin-4-yl]-N-(4-methylphenyl)benzenesulfonamide?
4-chloro-N-[1-(furan-2-ylmethyl)piperidin-4-yl]-N-(4-methylphenyl)benzenesulfonamide has a molecular weight of 444.98 g/mol, XLogP of 5.10, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[1-(furan-2-ylmethyl)piperidin-4-yl]-N-(4-methylphenyl)benzenesulfonamide is sourced from PubChem (CID 46055225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).