N-(2-methoxyethyl)-4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]benzenesulfonamide

C22H30N2O3S — CID 24885890

IUPACN-(2-methoxyethyl)-4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]benzenesulfonamide
SMILESCOCCNS(=O)(=O)c1ccc(-c2ccc(CCN3CCC[C@H]3C)cc2)cc1
InChIInChI=1S/C22H30N2O3S/c1-18-4-3-15-24(18)16-13-19-5-7-20(8-6-19)21-9-11-22(12-10-21)28(25,26)23-14-17-27-2/h5-12,18,23H,3-4,13-17H2,1-2H3/t18-/m1/s1
InChIKeyZLGFDPBROZZHML-GOSISDBHSA-N
MW402.56 g/mol
LogP3.31
Rot. Bonds9

About N-(2-methoxyethyl)-4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]benzenesulfonamide

N-(2-methoxyethyl)-4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]benzenesulfonamide (PubChem CID 24885890) has the molecular formula C22H30N2O3S and a molecular weight of 402.56 g/mol. Its IUPAC name is N-(2-methoxyethyl)-4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]benzenesulfonamide.

Molecular Properties

Compound NameN-(2-methoxyethyl)-4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]benzenesulfonamide
PubChem CID24885890
Molecular FormulaC22H30N2O3S
Molecular Weight402.56 g/mol
Exact Mass402.20
IUPAC NameN-(2-methoxyethyl)-4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]benzenesulfonamide
SMILESCOCCNS(=O)(=O)c1ccc(-c2ccc(CCN3CCC[C@H]3C)cc2)cc1
InChIInChI=1S/C22H30N2O3S/c1-18-4-3-15-24(18)16-13-19-5-7-20(8-6-19)21-9-11-22(12-10-21)28(25,26)23-14-17-27-2/h5-12,18,23H,3-4,13-17H2,1-2H3/t18-/m1/s1
InChIKeyZLGFDPBROZZHML-GOSISDBHSA-N
XLogP3.31
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.56
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyethyl)-4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]benzenesulfonamide?
The IUPAC name of N-(2-methoxyethyl)-4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]benzenesulfonamide (CID 24885890) is N-(2-methoxyethyl)-4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]benzenesulfonamide.
What is the SMILES notation for N-(2-methoxyethyl)-4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]benzenesulfonamide?
The canonical SMILES for N-(2-methoxyethyl)-4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]benzenesulfonamide is COCCNS(=O)(=O)c1ccc(-c2ccc(CCN3CCC[C@H]3C)cc2)cc1.
What is the InChIKey of N-(2-methoxyethyl)-4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]benzenesulfonamide?
The InChIKey is ZLGFDPBROZZHML-GOSISDBHSA-N. The full InChI is InChI=1S/C22H30N2O3S/c1-18-4-3-15-24(18)16-13-19-5-7-20(8-6-19)21-9-11-22(12-10-21)28(25,26)23-14-17-27-2/h5-12,18,23H,3-4,13-17H2,1-2H3/t18-/m1/s1.
What are the key properties of N-(2-methoxyethyl)-4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]benzenesulfonamide?
N-(2-methoxyethyl)-4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]benzenesulfonamide has a molecular weight of 402.56 g/mol, XLogP of 3.31, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyethyl)-4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]benzenesulfonamide is sourced from PubChem (CID 24885890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).