N-[4-[2-(benzylamino)-1-hydroxyethyl]phenyl]-N-phenylmethoxymethanesulfonamide

C23H26N2O4S — CID 141028551

IUPACN-[4-[2-(benzylamino)-1-hydroxyethyl]phenyl]-N-phenylmethoxymethanesulfonamide
SMILESCS(=O)(=O)N(OCc1ccccc1)c1ccc(C(O)CNCc2ccccc2)cc1
InChIInChI=1S/C23H26N2O4S/c1-30(27,28)25(29-18-20-10-6-3-7-11-20)22-14-12-21(13-15-22)23(26)17-24-16-19-8-4-2-5-9-19/h2-15,23-24,26H,16-18H2,1H3
InChIKeyJTLGRZUOUPEIJA-UHFFFAOYSA-N
MW426.54 g/mol
LogP3.41
Rot. Bonds10

About N-[4-[2-(benzylamino)-1-hydroxyethyl]phenyl]-N-phenylmethoxymethanesulfonamide

N-[4-[2-(benzylamino)-1-hydroxyethyl]phenyl]-N-phenylmethoxymethanesulfonamide (PubChem CID 141028551) has the molecular formula C23H26N2O4S and a molecular weight of 426.54 g/mol. Its IUPAC name is N-[4-[2-(benzylamino)-1-hydroxyethyl]phenyl]-N-phenylmethoxymethanesulfonamide.

Molecular Properties

Compound NameN-[4-[2-(benzylamino)-1-hydroxyethyl]phenyl]-N-phenylmethoxymethanesulfonamide
PubChem CID141028551
Molecular FormulaC23H26N2O4S
Molecular Weight426.54 g/mol
Exact Mass426.16
IUPAC NameN-[4-[2-(benzylamino)-1-hydroxyethyl]phenyl]-N-phenylmethoxymethanesulfonamide
SMILESCS(=O)(=O)N(OCc1ccccc1)c1ccc(C(O)CNCc2ccccc2)cc1
InChIInChI=1S/C23H26N2O4S/c1-30(27,28)25(29-18-20-10-6-3-7-11-20)22-14-12-21(13-15-22)23(26)17-24-16-19-8-4-2-5-9-19/h2-15,23-24,26H,16-18H2,1H3
InChIKeyJTLGRZUOUPEIJA-UHFFFAOYSA-N
XLogP3.41
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.54
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(benzylamino)-1-hydroxyethyl]phenyl]-N-phenylmethoxymethanesulfonamide?
The IUPAC name of N-[4-[2-(benzylamino)-1-hydroxyethyl]phenyl]-N-phenylmethoxymethanesulfonamide (CID 141028551) is N-[4-[2-(benzylamino)-1-hydroxyethyl]phenyl]-N-phenylmethoxymethanesulfonamide.
What is the SMILES notation for N-[4-[2-(benzylamino)-1-hydroxyethyl]phenyl]-N-phenylmethoxymethanesulfonamide?
The canonical SMILES for N-[4-[2-(benzylamino)-1-hydroxyethyl]phenyl]-N-phenylmethoxymethanesulfonamide is CS(=O)(=O)N(OCc1ccccc1)c1ccc(C(O)CNCc2ccccc2)cc1.
What is the InChIKey of N-[4-[2-(benzylamino)-1-hydroxyethyl]phenyl]-N-phenylmethoxymethanesulfonamide?
The InChIKey is JTLGRZUOUPEIJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O4S/c1-30(27,28)25(29-18-20-10-6-3-7-11-20)22-14-12-21(13-15-22)23(26)17-24-16-19-8-4-2-5-9-19/h2-15,23-24,26H,16-18H2,1H3.
What are the key properties of N-[4-[2-(benzylamino)-1-hydroxyethyl]phenyl]-N-phenylmethoxymethanesulfonamide?
N-[4-[2-(benzylamino)-1-hydroxyethyl]phenyl]-N-phenylmethoxymethanesulfonamide has a molecular weight of 426.54 g/mol, XLogP of 3.41, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(benzylamino)-1-hydroxyethyl]phenyl]-N-phenylmethoxymethanesulfonamide is sourced from PubChem (CID 141028551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).