N-[2-(3,4-dimethoxyphenyl)ethyl]-3-pyrrolidin-1-ylsulfonylbenzenesulfonamide

C20H26N2O6S2 — CID 645561

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-3-pyrrolidin-1-ylsulfonylbenzenesulfonamide
SMILESCOc1ccc(CCNS(=O)(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)cc1OC
InChIInChI=1S/C20H26N2O6S2/c1-27-19-9-8-16(14-20(19)28-2)10-11-21-29(23,24)17-6-5-7-18(15-17)30(25,26)22-12-3-4-13-22/h5-9,14-15,21H,3-4,10-13H2,1-2H3
InChIKeyPIIXMZAKHVMBMV-UHFFFAOYSA-N
MW454.57 g/mol
LogP2.01
Rot. Bonds9

About N-[2-(3,4-dimethoxyphenyl)ethyl]-3-pyrrolidin-1-ylsulfonylbenzenesulfonamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-3-pyrrolidin-1-ylsulfonylbenzenesulfonamide (PubChem CID 645561) has the molecular formula C20H26N2O6S2 and a molecular weight of 454.57 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-3-pyrrolidin-1-ylsulfonylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-3-pyrrolidin-1-ylsulfonylbenzenesulfonamide
PubChem CID645561
Molecular FormulaC20H26N2O6S2
Molecular Weight454.57 g/mol
Exact Mass454.12
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-3-pyrrolidin-1-ylsulfonylbenzenesulfonamide
SMILESCOc1ccc(CCNS(=O)(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)cc1OC
InChIInChI=1S/C20H26N2O6S2/c1-27-19-9-8-16(14-20(19)28-2)10-11-21-29(23,24)17-6-5-7-18(15-17)30(25,26)22-12-3-4-13-22/h5-9,14-15,21H,3-4,10-13H2,1-2H3
InChIKeyPIIXMZAKHVMBMV-UHFFFAOYSA-N
XLogP2.01
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.57
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-3-pyrrolidin-1-ylsulfonylbenzenesulfonamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-3-pyrrolidin-1-ylsulfonylbenzenesulfonamide (CID 645561) is N-[2-(3,4-dimethoxyphenyl)ethyl]-3-pyrrolidin-1-ylsulfonylbenzenesulfonamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-3-pyrrolidin-1-ylsulfonylbenzenesulfonamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-3-pyrrolidin-1-ylsulfonylbenzenesulfonamide is COc1ccc(CCNS(=O)(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-3-pyrrolidin-1-ylsulfonylbenzenesulfonamide?
The InChIKey is PIIXMZAKHVMBMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O6S2/c1-27-19-9-8-16(14-20(19)28-2)10-11-21-29(23,24)17-6-5-7-18(15-17)30(25,26)22-12-3-4-13-22/h5-9,14-15,21H,3-4,10-13H2,1-2H3.
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-3-pyrrolidin-1-ylsulfonylbenzenesulfonamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-pyrrolidin-1-ylsulfonylbenzenesulfonamide has a molecular weight of 454.57 g/mol, XLogP of 2.01, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-3-pyrrolidin-1-ylsulfonylbenzenesulfonamide is sourced from PubChem (CID 645561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).