3-[(E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoyl]-N,N-dimethylbenzenesulfonamide

C22H21NO4S — CID 52644243

IUPAC3-[(E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoyl]-N,N-dimethylbenzenesulfonamide
SMILESCOc1ccc2cc(/C=C/C(=O)c3cccc(S(=O)(=O)N(C)C)c3)ccc2c1
InChIInChI=1S/C22H21NO4S/c1-23(2)28(25,26)21-6-4-5-19(15-21)22(24)12-8-16-7-9-18-14-20(27-3)11-10-17(18)13-16/h4-15H,1-3H3/b12-8+
InChIKeyRBFHVRYJEYFQHX-XYOKQWHBSA-N
MW395.48 g/mol
LogP3.99
Rot. Bonds6

About 3-[(E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoyl]-N,N-dimethylbenzenesulfonamide

3-[(E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoyl]-N,N-dimethylbenzenesulfonamide (PubChem CID 52644243) has the molecular formula C22H21NO4S and a molecular weight of 395.48 g/mol. Its IUPAC name is 3-[(E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoyl]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name3-[(E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoyl]-N,N-dimethylbenzenesulfonamide
PubChem CID52644243
Molecular FormulaC22H21NO4S
Molecular Weight395.48 g/mol
Exact Mass395.12
IUPAC Name3-[(E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoyl]-N,N-dimethylbenzenesulfonamide
SMILESCOc1ccc2cc(/C=C/C(=O)c3cccc(S(=O)(=O)N(C)C)c3)ccc2c1
InChIInChI=1S/C22H21NO4S/c1-23(2)28(25,26)21-6-4-5-19(15-21)22(24)12-8-16-7-9-18-14-20(27-3)11-10-17(18)13-16/h4-15H,1-3H3/b12-8+
InChIKeyRBFHVRYJEYFQHX-XYOKQWHBSA-N
XLogP3.99
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(3-fluoro-4-methoxyphenyl)prop-2-enoyl]-N,N-dimethylbenzenesulfonamide
CID 76862912
(E)-3-(4-methoxyphenyl)-1-[3-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenyl]prop-2-en-1-one
CID 6153080
3-(6-methoxynaphthalen-2-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 4815904
(E)-3-(6-methoxynaphthalen-2-yl)-1-(4-methylphenyl)prop-2-en-1-one
CID 7946120
(E)-3-(6-methoxynaphthalen-2-yl)-1-pyridin-3-ylprop-2-en-1-one
CID 8854375
(Z)-3-(3-methoxyphenyl)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 92913082
3-[[(3-methoxybenzoyl)amino]carbamoyl]-N,N-dimethylbenzenesulfonamide
CID 9473161
(E)-1-(3-bromophenyl)-3-(4-methoxyphenyl)prop-2-en-1-one
CID 5346014
3-(4-methoxyphenyl)-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 75849829
(E)-3-(6-methoxynaphthalen-2-yl)-N,N-dimethylprop-2-enamide
CID 39001200
4-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]-N,N-dimethylbenzenesulfonamide
CID 9447517
[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 3-(dimethylsulfamoyl)benzoate
CID 7666906

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoyl]-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 3-[(E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoyl]-N,N-dimethylbenzenesulfonamide (CID 52644243) is 3-[(E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoyl]-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 3-[(E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoyl]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 3-[(E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoyl]-N,N-dimethylbenzenesulfonamide is COc1ccc2cc(/C=C/C(=O)c3cccc(S(=O)(=O)N(C)C)c3)ccc2c1.
What is the InChIKey of 3-[(E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoyl]-N,N-dimethylbenzenesulfonamide?
The InChIKey is RBFHVRYJEYFQHX-XYOKQWHBSA-N. The full InChI is InChI=1S/C22H21NO4S/c1-23(2)28(25,26)21-6-4-5-19(15-21)22(24)12-8-16-7-9-18-14-20(27-3)11-10-17(18)13-16/h4-15H,1-3H3/b12-8+.
What are the key properties of 3-[(E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoyl]-N,N-dimethylbenzenesulfonamide?
3-[(E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoyl]-N,N-dimethylbenzenesulfonamide has a molecular weight of 395.48 g/mol, XLogP of 3.99, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoyl]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 52644243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).