N-[3-[3-[benzyl(tert-butyl)amino]prop-2-enoyl]phenyl]methanesulfonamide

C21H26N2O3S — CID 71150508

IUPACN-[3-[3-[benzyl(tert-butyl)amino]prop-2-enoyl]phenyl]methanesulfonamide
SMILESCC(C)(C)N(C=CC(=O)c1cccc(NS(C)(=O)=O)c1)Cc1ccccc1
InChIInChI=1S/C21H26N2O3S/c1-21(2,3)23(16-17-9-6-5-7-10-17)14-13-20(24)18-11-8-12-19(15-18)22-27(4,25)26/h5-15,22H,16H2,1-4H3
InChIKeyWPLSUPQNENNYCG-UHFFFAOYSA-N
MW386.52 g/mol
LogP4.06
Rot. Bonds7

About N-[3-[3-[benzyl(tert-butyl)amino]prop-2-enoyl]phenyl]methanesulfonamide

N-[3-[3-[benzyl(tert-butyl)amino]prop-2-enoyl]phenyl]methanesulfonamide (PubChem CID 71150508) has the molecular formula C21H26N2O3S and a molecular weight of 386.52 g/mol. Its IUPAC name is N-[3-[3-[benzyl(tert-butyl)amino]prop-2-enoyl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[3-[benzyl(tert-butyl)amino]prop-2-enoyl]phenyl]methanesulfonamide
PubChem CID71150508
Molecular FormulaC21H26N2O3S
Molecular Weight386.52 g/mol
Exact Mass386.17
IUPAC NameN-[3-[3-[benzyl(tert-butyl)amino]prop-2-enoyl]phenyl]methanesulfonamide
SMILESCC(C)(C)N(C=CC(=O)c1cccc(NS(C)(=O)=O)c1)Cc1ccccc1
InChIInChI=1S/C21H26N2O3S/c1-21(2,3)23(16-17-9-6-5-7-10-17)14-13-20(24)18-11-8-12-19(15-18)22-27(4,25)26/h5-15,22H,16H2,1-4H3
InChIKeyWPLSUPQNENNYCG-UHFFFAOYSA-N
XLogP4.06
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.52
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[benzyl(tert-butyl)amino]prop-2-enoyl]phenyl]methanesulfonamide?
The IUPAC name of N-[3-[3-[benzyl(tert-butyl)amino]prop-2-enoyl]phenyl]methanesulfonamide (CID 71150508) is N-[3-[3-[benzyl(tert-butyl)amino]prop-2-enoyl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[3-[3-[benzyl(tert-butyl)amino]prop-2-enoyl]phenyl]methanesulfonamide?
The canonical SMILES for N-[3-[3-[benzyl(tert-butyl)amino]prop-2-enoyl]phenyl]methanesulfonamide is CC(C)(C)N(C=CC(=O)c1cccc(NS(C)(=O)=O)c1)Cc1ccccc1.
What is the InChIKey of N-[3-[3-[benzyl(tert-butyl)amino]prop-2-enoyl]phenyl]methanesulfonamide?
The InChIKey is WPLSUPQNENNYCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O3S/c1-21(2,3)23(16-17-9-6-5-7-10-17)14-13-20(24)18-11-8-12-19(15-18)22-27(4,25)26/h5-15,22H,16H2,1-4H3.
What are the key properties of N-[3-[3-[benzyl(tert-butyl)amino]prop-2-enoyl]phenyl]methanesulfonamide?
N-[3-[3-[benzyl(tert-butyl)amino]prop-2-enoyl]phenyl]methanesulfonamide has a molecular weight of 386.52 g/mol, XLogP of 4.06, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-[benzyl(tert-butyl)amino]prop-2-enoyl]phenyl]methanesulfonamide is sourced from PubChem (CID 71150508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).