2-[[2-[(Z)-3-(diethylamino)but-1-enyl]-4-fluorophenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid

C25H31FN2O4S — CID 23647744

IUPAC2-[[2-[(Z)-3-(diethylamino)but-1-enyl]-4-fluorophenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid
SMILESCCN(CC)C(C)/C=C\c1cc(F)ccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2
InChIInChI=1S/C25H31FN2O4S/c1-4-28(5-2)17(3)10-11-19-16-20(26)13-15-23(19)33(31,32)27-22-14-12-18-8-6-7-9-21(18)24(22)25(29)30/h10-17,27H,4-9H2,1-3H3,(H,29,30)/b11-10-
InChIKeySVEYIEQULKKJJJ-KHPPLWFESA-N
MW474.60 g/mol
LogP4.95
Rot. Bonds9

About 2-[[2-[(Z)-3-(diethylamino)but-1-enyl]-4-fluorophenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid

2-[[2-[(Z)-3-(diethylamino)but-1-enyl]-4-fluorophenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid (PubChem CID 23647744) has the molecular formula C25H31FN2O4S and a molecular weight of 474.60 g/mol. Its IUPAC name is 2-[[2-[(Z)-3-(diethylamino)but-1-enyl]-4-fluorophenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid.

Molecular Properties

Compound Name2-[[2-[(Z)-3-(diethylamino)but-1-enyl]-4-fluorophenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid
PubChem CID23647744
Molecular FormulaC25H31FN2O4S
Molecular Weight474.60 g/mol
Exact Mass474.20
IUPAC Name2-[[2-[(Z)-3-(diethylamino)but-1-enyl]-4-fluorophenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid
SMILESCCN(CC)C(C)/C=C\c1cc(F)ccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2
InChIInChI=1S/C25H31FN2O4S/c1-4-28(5-2)17(3)10-11-19-16-20(26)13-15-23(19)33(31,32)27-22-14-12-18-8-6-7-9-21(18)24(22)25(29)30/h10-17,27H,4-9H2,1-3H3,(H,29,30)/b11-10-
InChIKeySVEYIEQULKKJJJ-KHPPLWFESA-N
XLogP4.95
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.60
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[4-fluoro-2-[(Z)-3-pyrrolidin-1-ylprop-1-enyl]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid
CID 11583415
2-[[2-[3-(diethylamino)propylamino]-5-fluorophenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid
CID 11627073
2-[[2-[4-(diethylamino)butylcarbamoyl]-4-fluorophenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid
CID 68863110
2-[[2-[2-(dipropylamino)ethylamino]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid
CID 68864056
2-[[2-[5-(diethylamino)pentan-2-ylcarbamoyl]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid
CID 11569838
6-[[2-[(Z)-3-(diethylamino)prop-1-enyl]-4-fluorophenyl]sulfonylamino]-3-ethyl-2-methoxybenzoic acid
CID 23647784
7-[[2-[(Z)-4-(diethylamino)but-1-enyl]-4-fluorophenyl]sulfonylamino]-3,4-dimethyl-3,4-dihydro-2H-chromene-8-carboxylic acid
CID 89182943
2-[[2-[3-[bis(2-hydroxyethyl)amino]propylamino]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid
CID 11677588
methyl 2-[[2-[(E)-5-(diethylamino)pent-1-enyl]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylate
CID 68864649
2-[(4-phenylphenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid
CID 68866403
(1aR,7bS)-5-[[2-[(Z)-3-(diethylamino)prop-1-enyl]-4-fluorophenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid
CID 71470743
methyl 2-[(2-fluoro-5-methylphenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylate
CID 11516375

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(Z)-3-(diethylamino)but-1-enyl]-4-fluorophenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid?
The IUPAC name of 2-[[2-[(Z)-3-(diethylamino)but-1-enyl]-4-fluorophenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid (CID 23647744) is 2-[[2-[(Z)-3-(diethylamino)but-1-enyl]-4-fluorophenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid.
What is the SMILES notation for 2-[[2-[(Z)-3-(diethylamino)but-1-enyl]-4-fluorophenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid?
The canonical SMILES for 2-[[2-[(Z)-3-(diethylamino)but-1-enyl]-4-fluorophenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid is CCN(CC)C(C)/C=C\c1cc(F)ccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2.
What is the InChIKey of 2-[[2-[(Z)-3-(diethylamino)but-1-enyl]-4-fluorophenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid?
The InChIKey is SVEYIEQULKKJJJ-KHPPLWFESA-N. The full InChI is InChI=1S/C25H31FN2O4S/c1-4-28(5-2)17(3)10-11-19-16-20(26)13-15-23(19)33(31,32)27-22-14-12-18-8-6-7-9-21(18)24(22)25(29)30/h10-17,27H,4-9H2,1-3H3,(H,29,30)/b11-10-.
What are the key properties of 2-[[2-[(Z)-3-(diethylamino)but-1-enyl]-4-fluorophenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid?
2-[[2-[(Z)-3-(diethylamino)but-1-enyl]-4-fluorophenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid has a molecular weight of 474.60 g/mol, XLogP of 4.95, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(Z)-3-(diethylamino)but-1-enyl]-4-fluorophenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid is sourced from PubChem (CID 23647744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).