N-propan-2-yl-1-[2-[[(2-prop-2-ynoxyphenyl)methylamino]methyl]phenyl]methanesulfonamide

C21H26N2O3S — CID 119122185

IUPACN-propan-2-yl-1-[2-[[(2-prop-2-ynoxyphenyl)methylamino]methyl]phenyl]methanesulfonamide
SMILESC#CCOc1ccccc1CNCc1ccccc1CS(=O)(=O)NC(C)C
InChIInChI=1S/C21H26N2O3S/c1-4-13-26-21-12-8-7-10-19(21)15-22-14-18-9-5-6-11-20(18)16-27(24,25)23-17(2)3/h1,5-12,17,22-23H,13-16H2,2-3H3
InChIKeyGXEIFFWOGXFLHE-UHFFFAOYSA-N
MW386.52 g/mol
LogP2.82
Rot. Bonds10

About N-propan-2-yl-1-[2-[[(2-prop-2-ynoxyphenyl)methylamino]methyl]phenyl]methanesulfonamide

N-propan-2-yl-1-[2-[[(2-prop-2-ynoxyphenyl)methylamino]methyl]phenyl]methanesulfonamide (PubChem CID 119122185) has the molecular formula C21H26N2O3S and a molecular weight of 386.52 g/mol. Its IUPAC name is N-propan-2-yl-1-[2-[[(2-prop-2-ynoxyphenyl)methylamino]methyl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-propan-2-yl-1-[2-[[(2-prop-2-ynoxyphenyl)methylamino]methyl]phenyl]methanesulfonamide
PubChem CID119122185
Molecular FormulaC21H26N2O3S
Molecular Weight386.52 g/mol
Exact Mass386.17
IUPAC NameN-propan-2-yl-1-[2-[[(2-prop-2-ynoxyphenyl)methylamino]methyl]phenyl]methanesulfonamide
SMILESC#CCOc1ccccc1CNCc1ccccc1CS(=O)(=O)NC(C)C
InChIInChI=1S/C21H26N2O3S/c1-4-13-26-21-12-8-7-10-19(21)15-22-14-18-9-5-6-11-20(18)16-27(24,25)23-17(2)3/h1,5-12,17,22-23H,13-16H2,2-3H3
InChIKeyGXEIFFWOGXFLHE-UHFFFAOYSA-N
XLogP2.82
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.52
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-propan-2-yl-1-[2-[[(2-prop-2-ynoxyphenyl)methylamino]methyl]phenyl]methanesulfonamide?
The IUPAC name of N-propan-2-yl-1-[2-[[(2-prop-2-ynoxyphenyl)methylamino]methyl]phenyl]methanesulfonamide (CID 119122185) is N-propan-2-yl-1-[2-[[(2-prop-2-ynoxyphenyl)methylamino]methyl]phenyl]methanesulfonamide.
What is the SMILES notation for N-propan-2-yl-1-[2-[[(2-prop-2-ynoxyphenyl)methylamino]methyl]phenyl]methanesulfonamide?
The canonical SMILES for N-propan-2-yl-1-[2-[[(2-prop-2-ynoxyphenyl)methylamino]methyl]phenyl]methanesulfonamide is C#CCOc1ccccc1CNCc1ccccc1CS(=O)(=O)NC(C)C.
What is the InChIKey of N-propan-2-yl-1-[2-[[(2-prop-2-ynoxyphenyl)methylamino]methyl]phenyl]methanesulfonamide?
The InChIKey is GXEIFFWOGXFLHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O3S/c1-4-13-26-21-12-8-7-10-19(21)15-22-14-18-9-5-6-11-20(18)16-27(24,25)23-17(2)3/h1,5-12,17,22-23H,13-16H2,2-3H3.
What are the key properties of N-propan-2-yl-1-[2-[[(2-prop-2-ynoxyphenyl)methylamino]methyl]phenyl]methanesulfonamide?
N-propan-2-yl-1-[2-[[(2-prop-2-ynoxyphenyl)methylamino]methyl]phenyl]methanesulfonamide has a molecular weight of 386.52 g/mol, XLogP of 2.82, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-propan-2-yl-1-[2-[[(2-prop-2-ynoxyphenyl)methylamino]methyl]phenyl]methanesulfonamide is sourced from PubChem (CID 119122185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).