2-[[2-[3-(diethylamino)prop-1-enyl]phenyl]sulfonylmethyl]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid

C25H31NO4S — CID 123953417

IUPAC2-[[2-[3-(diethylamino)prop-1-enyl]phenyl]sulfonylmethyl]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid
SMILESCCN(CC)CC=Cc1ccccc1S(=O)(=O)Cc1ccc2c(c1C(=O)O)CCCC2
InChIInChI=1S/C25H31NO4S/c1-3-26(4-2)17-9-12-20-11-6-8-14-23(20)31(29,30)18-21-16-15-19-10-5-7-13-22(19)24(21)25(27)28/h6,8-9,11-12,14-16H,3-5,7,10,13,17-18H2,1-2H3,(H,27,28)
InChIKeyDVMVRZOVJNWFKB-UHFFFAOYSA-N
MW441.59 g/mol
LogP4.59
Rot. Bonds9

About 2-[[2-[3-(diethylamino)prop-1-enyl]phenyl]sulfonylmethyl]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid

2-[[2-[3-(diethylamino)prop-1-enyl]phenyl]sulfonylmethyl]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid (PubChem CID 123953417) has the molecular formula C25H31NO4S and a molecular weight of 441.59 g/mol. Its IUPAC name is 2-[[2-[3-(diethylamino)prop-1-enyl]phenyl]sulfonylmethyl]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid.

Molecular Properties

Compound Name2-[[2-[3-(diethylamino)prop-1-enyl]phenyl]sulfonylmethyl]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid
PubChem CID123953417
Molecular FormulaC25H31NO4S
Molecular Weight441.59 g/mol
Exact Mass441.20
IUPAC Name2-[[2-[3-(diethylamino)prop-1-enyl]phenyl]sulfonylmethyl]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid
SMILESCCN(CC)CC=Cc1ccccc1S(=O)(=O)Cc1ccc2c(c1C(=O)O)CCCC2
InChIInChI=1S/C25H31NO4S/c1-3-26(4-2)17-9-12-20-11-6-8-14-23(20)31(29,30)18-21-16-15-19-10-5-7-13-22(19)24(21)25(27)28/h6,8-9,11-12,14-16H,3-5,7,10,13,17-18H2,1-2H3,(H,27,28)
InChIKeyDVMVRZOVJNWFKB-UHFFFAOYSA-N
XLogP4.59
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.59
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[[2-[3-(diethylamino)prop-1-enyl]phenyl]sulfonylmethyl]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[3-(diethylamino)prop-1-enyl]phenyl]sulfonylmethyl]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid?
The IUPAC name of 2-[[2-[3-(diethylamino)prop-1-enyl]phenyl]sulfonylmethyl]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid (CID 123953417) is 2-[[2-[3-(diethylamino)prop-1-enyl]phenyl]sulfonylmethyl]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid.
What is the SMILES notation for 2-[[2-[3-(diethylamino)prop-1-enyl]phenyl]sulfonylmethyl]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid?
The canonical SMILES for 2-[[2-[3-(diethylamino)prop-1-enyl]phenyl]sulfonylmethyl]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid is CCN(CC)CC=Cc1ccccc1S(=O)(=O)Cc1ccc2c(c1C(=O)O)CCCC2.
What is the InChIKey of 2-[[2-[3-(diethylamino)prop-1-enyl]phenyl]sulfonylmethyl]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid?
The InChIKey is DVMVRZOVJNWFKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31NO4S/c1-3-26(4-2)17-9-12-20-11-6-8-14-23(20)31(29,30)18-21-16-15-19-10-5-7-13-22(19)24(21)25(27)28/h6,8-9,11-12,14-16H,3-5,7,10,13,17-18H2,1-2H3,(H,27,28).
What are the key properties of 2-[[2-[3-(diethylamino)prop-1-enyl]phenyl]sulfonylmethyl]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid?
2-[[2-[3-(diethylamino)prop-1-enyl]phenyl]sulfonylmethyl]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid has a molecular weight of 441.59 g/mol, XLogP of 4.59, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[3-(diethylamino)prop-1-enyl]phenyl]sulfonylmethyl]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid is sourced from PubChem (CID 123953417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).