N-(2-methoxyethyl)-4-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]-N-propan-2-ylbenzenesulfonamide

C25H36N2O3S — CID 68595832

IUPACN-(2-methoxyethyl)-4-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]-N-propan-2-ylbenzenesulfonamide
SMILESCOCCN(C(C)C)S(=O)(=O)c1ccc(-c2ccc(CCN3CCCC3C)cc2)cc1
InChIInChI=1S/C25H36N2O3S/c1-20(2)27(18-19-30-4)31(28,29)25-13-11-24(12-14-25)23-9-7-22(8-10-23)15-17-26-16-5-6-21(26)3/h7-14,20-21H,5-6,15-19H2,1-4H3
InChIKeyALARFOCTQMTSGX-UHFFFAOYSA-N
MW444.64 g/mol
LogP4.43
Rot. Bonds10

About N-(2-methoxyethyl)-4-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]-N-propan-2-ylbenzenesulfonamide

N-(2-methoxyethyl)-4-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]-N-propan-2-ylbenzenesulfonamide (PubChem CID 68595832) has the molecular formula C25H36N2O3S and a molecular weight of 444.64 g/mol. Its IUPAC name is N-(2-methoxyethyl)-4-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]-N-propan-2-ylbenzenesulfonamide.

Molecular Properties

Compound NameN-(2-methoxyethyl)-4-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]-N-propan-2-ylbenzenesulfonamide
PubChem CID68595832
Molecular FormulaC25H36N2O3S
Molecular Weight444.64 g/mol
Exact Mass444.24
IUPAC NameN-(2-methoxyethyl)-4-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]-N-propan-2-ylbenzenesulfonamide
SMILESCOCCN(C(C)C)S(=O)(=O)c1ccc(-c2ccc(CCN3CCCC3C)cc2)cc1
InChIInChI=1S/C25H36N2O3S/c1-20(2)27(18-19-30-4)31(28,29)25-13-11-24(12-14-25)23-9-7-22(8-10-23)15-17-26-16-5-6-21(26)3/h7-14,20-21H,5-6,15-19H2,1-4H3
InChIKeyALARFOCTQMTSGX-UHFFFAOYSA-N
XLogP4.43
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.64
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyethyl)-4-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]-N-propan-2-ylbenzenesulfonamide?
The IUPAC name of N-(2-methoxyethyl)-4-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]-N-propan-2-ylbenzenesulfonamide (CID 68595832) is N-(2-methoxyethyl)-4-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]-N-propan-2-ylbenzenesulfonamide.
What is the SMILES notation for N-(2-methoxyethyl)-4-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]-N-propan-2-ylbenzenesulfonamide?
The canonical SMILES for N-(2-methoxyethyl)-4-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]-N-propan-2-ylbenzenesulfonamide is COCCN(C(C)C)S(=O)(=O)c1ccc(-c2ccc(CCN3CCCC3C)cc2)cc1.
What is the InChIKey of N-(2-methoxyethyl)-4-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]-N-propan-2-ylbenzenesulfonamide?
The InChIKey is ALARFOCTQMTSGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N2O3S/c1-20(2)27(18-19-30-4)31(28,29)25-13-11-24(12-14-25)23-9-7-22(8-10-23)15-17-26-16-5-6-21(26)3/h7-14,20-21H,5-6,15-19H2,1-4H3.
What are the key properties of N-(2-methoxyethyl)-4-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]-N-propan-2-ylbenzenesulfonamide?
N-(2-methoxyethyl)-4-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]-N-propan-2-ylbenzenesulfonamide has a molecular weight of 444.64 g/mol, XLogP of 4.43, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyethyl)-4-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]-N-propan-2-ylbenzenesulfonamide is sourced from PubChem (CID 68595832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).