N-benzyl-2-[(4-methoxyphenyl)methylamino]ethanesulfonamide

C17H22N2O3S — CID 45479969

IUPACN-benzyl-2-[(4-methoxyphenyl)methylamino]ethanesulfonamide
SMILESCOc1ccc(CNCCS(=O)(=O)NCc2ccccc2)cc1
InChIInChI=1S/C17H22N2O3S/c1-22-17-9-7-16(8-10-17)13-18-11-12-23(20,21)19-14-15-5-3-2-4-6-15/h2-10,18-19H,11-14H2,1H3
InChIKeyRTBFCYHJULMGKI-UHFFFAOYSA-N
MW334.44 g/mol
LogP1.90
Rot. Bonds9

About N-benzyl-2-[(4-methoxyphenyl)methylamino]ethanesulfonamide

N-benzyl-2-[(4-methoxyphenyl)methylamino]ethanesulfonamide (PubChem CID 45479969) has the molecular formula C17H22N2O3S and a molecular weight of 334.44 g/mol. Its IUPAC name is N-benzyl-2-[(4-methoxyphenyl)methylamino]ethanesulfonamide.

Molecular Properties

Compound NameN-benzyl-2-[(4-methoxyphenyl)methylamino]ethanesulfonamide
PubChem CID45479969
Molecular FormulaC17H22N2O3S
Molecular Weight334.44 g/mol
Exact Mass334.14
IUPAC NameN-benzyl-2-[(4-methoxyphenyl)methylamino]ethanesulfonamide
SMILESCOc1ccc(CNCCS(=O)(=O)NCc2ccccc2)cc1
InChIInChI=1S/C17H22N2O3S/c1-22-17-9-7-16(8-10-17)13-18-11-12-23(20,21)19-14-15-5-3-2-4-6-15/h2-10,18-19H,11-14H2,1H3
InChIKeyRTBFCYHJULMGKI-UHFFFAOYSA-N
XLogP1.90
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.44
LogP ≤ 51.90
H-Bond Donors ≤ 52
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-benzyl-2-[(4-methoxyphenyl)methylamino]ethanesulfonamide?
The IUPAC name of N-benzyl-2-[(4-methoxyphenyl)methylamino]ethanesulfonamide (CID 45479969) is N-benzyl-2-[(4-methoxyphenyl)methylamino]ethanesulfonamide.
What is the SMILES notation for N-benzyl-2-[(4-methoxyphenyl)methylamino]ethanesulfonamide?
The canonical SMILES for N-benzyl-2-[(4-methoxyphenyl)methylamino]ethanesulfonamide is COc1ccc(CNCCS(=O)(=O)NCc2ccccc2)cc1.
What is the InChIKey of N-benzyl-2-[(4-methoxyphenyl)methylamino]ethanesulfonamide?
The InChIKey is RTBFCYHJULMGKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O3S/c1-22-17-9-7-16(8-10-17)13-18-11-12-23(20,21)19-14-15-5-3-2-4-6-15/h2-10,18-19H,11-14H2,1H3.
What are the key properties of N-benzyl-2-[(4-methoxyphenyl)methylamino]ethanesulfonamide?
N-benzyl-2-[(4-methoxyphenyl)methylamino]ethanesulfonamide has a molecular weight of 334.44 g/mol, XLogP of 1.90, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[(4-methoxyphenyl)methylamino]ethanesulfonamide is sourced from PubChem (CID 45479969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).