4-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(pyridin-2-ylmethyl)benzenesulfonamide

C22H23ClN2O4S — CID 5086382

IUPAC4-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(pyridin-2-ylmethyl)benzenesulfonamide
SMILESCOc1ccc(CCN(Cc2ccccn2)S(=O)(=O)c2ccc(Cl)cc2)cc1OC
InChIInChI=1S/C22H23ClN2O4S/c1-28-21-11-6-17(15-22(21)29-2)12-14-25(16-19-5-3-4-13-24-19)30(26,27)20-9-7-18(23)8-10-20/h3-11,13,15H,12,14,16H2,1-2H3
InChIKeyMBQLPFMPXRVWOX-UHFFFAOYSA-N
MW446.96 g/mol
LogP4.19
Rot. Bonds9

About 4-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(pyridin-2-ylmethyl)benzenesulfonamide

4-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(pyridin-2-ylmethyl)benzenesulfonamide (PubChem CID 5086382) has the molecular formula C22H23ClN2O4S and a molecular weight of 446.96 g/mol. Its IUPAC name is 4-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(pyridin-2-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(pyridin-2-ylmethyl)benzenesulfonamide
PubChem CID5086382
Molecular FormulaC22H23ClN2O4S
Molecular Weight446.96 g/mol
Exact Mass446.11
IUPAC Name4-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(pyridin-2-ylmethyl)benzenesulfonamide
SMILESCOc1ccc(CCN(Cc2ccccn2)S(=O)(=O)c2ccc(Cl)cc2)cc1OC
InChIInChI=1S/C22H23ClN2O4S/c1-28-21-11-6-17(15-22(21)29-2)12-14-25(16-19-5-3-4-13-24-19)30(26,27)20-9-7-18(23)8-10-20/h3-11,13,15H,12,14,16H2,1-2H3
InChIKeyMBQLPFMPXRVWOX-UHFFFAOYSA-N
XLogP4.19
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.96
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(pyridin-2-ylmethyl)benzenesulfonamide?
The IUPAC name of 4-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(pyridin-2-ylmethyl)benzenesulfonamide (CID 5086382) is 4-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(pyridin-2-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(pyridin-2-ylmethyl)benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(pyridin-2-ylmethyl)benzenesulfonamide is COc1ccc(CCN(Cc2ccccn2)S(=O)(=O)c2ccc(Cl)cc2)cc1OC.
What is the InChIKey of 4-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(pyridin-2-ylmethyl)benzenesulfonamide?
The InChIKey is MBQLPFMPXRVWOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN2O4S/c1-28-21-11-6-17(15-22(21)29-2)12-14-25(16-19-5-3-4-13-24-19)30(26,27)20-9-7-18(23)8-10-20/h3-11,13,15H,12,14,16H2,1-2H3.
What are the key properties of 4-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(pyridin-2-ylmethyl)benzenesulfonamide?
4-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(pyridin-2-ylmethyl)benzenesulfonamide has a molecular weight of 446.96 g/mol, XLogP of 4.19, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(pyridin-2-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 5086382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).