2-[[4-fluoro-2-[(Z)-3-pyrrolidin-1-ylprop-1-enyl]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid

C24H27FN2O4S — CID 11583415

IUPAC2-[[4-fluoro-2-[(Z)-3-pyrrolidin-1-ylprop-1-enyl]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid
SMILESO=C(O)c1c(NS(=O)(=O)c2ccc(F)cc2/C=C\CN2CCCC2)ccc2c1CCCC2
InChIInChI=1S/C24H27FN2O4S/c25-19-10-12-22(18(16-19)7-5-15-27-13-3-4-14-27)32(30,31)26-21-11-9-17-6-1-2-8-20(17)23(21)24(28)29/h5,7,9-12,16,26H,1-4,6,8,13-15H2,(H,28,29)/b7-5-
InChIKeyBLBLUAHDQGANFH-ALCCZGGFSA-N
MW458.56 g/mol
LogP4.31
Rot. Bonds7

About 2-[[4-fluoro-2-[(Z)-3-pyrrolidin-1-ylprop-1-enyl]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid

2-[[4-fluoro-2-[(Z)-3-pyrrolidin-1-ylprop-1-enyl]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid (PubChem CID 11583415) has the molecular formula C24H27FN2O4S and a molecular weight of 458.56 g/mol. Its IUPAC name is 2-[[4-fluoro-2-[(Z)-3-pyrrolidin-1-ylprop-1-enyl]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid.

Molecular Properties

Compound Name2-[[4-fluoro-2-[(Z)-3-pyrrolidin-1-ylprop-1-enyl]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid
PubChem CID11583415
Molecular FormulaC24H27FN2O4S
Molecular Weight458.56 g/mol
Exact Mass458.17
IUPAC Name2-[[4-fluoro-2-[(Z)-3-pyrrolidin-1-ylprop-1-enyl]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid
SMILESO=C(O)c1c(NS(=O)(=O)c2ccc(F)cc2/C=C\CN2CCCC2)ccc2c1CCCC2
InChIInChI=1S/C24H27FN2O4S/c25-19-10-12-22(18(16-19)7-5-15-27-13-3-4-14-27)32(30,31)26-21-11-9-17-6-1-2-8-20(17)23(21)24(28)29/h5,7,9-12,16,26H,1-4,6,8,13-15H2,(H,28,29)/b7-5-
InChIKeyBLBLUAHDQGANFH-ALCCZGGFSA-N
XLogP4.31
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.56
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-[(Z)-3-(diethylamino)but-1-enyl]-4-fluorophenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid
CID 23647744
2-[[2-[3-(diethylamino)propylamino]-5-fluorophenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid
CID 11627073
[(1aS,7bR)-5-[[4-fluoro-2-[(Z)-3-pyrrolidin-1-ylprop-1-enyl]phenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-4-yl] hydrogen carbonate
CID 122420660
methyl 5-[[2-[(Z)-3-(azetidin-1-yl)prop-1-enyl]-4-fluorophenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylate;molecular hydrogen
CID 144621985
5-[[4-fluoro-2-[(Z)-3-(3-hydroxyazetidin-1-yl)prop-1-enyl]phenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid
CID 89182880
2-[[2-[4-(diethylamino)butylcarbamoyl]-4-fluorophenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid
CID 68863110
(1aR,7bS)-5-[[4-fluoro-2-[(Z)-3-[(3S)-3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]prop-1-enyl]phenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid
CID 74762850
2-[(4-phenylphenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid
CID 68866403
2-[[2-[3-[bis(2-hydroxyethyl)amino]propylamino]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid
CID 11677588
2-[[2-[3-(4-piperidin-1-ylpiperidin-1-yl)propylamino]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid
CID 11642511
2-[(2-chloro-6-methylphenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid
CID 68866616
6-[[2-[(Z)-3-(diethylamino)prop-1-enyl]-4-fluorophenyl]sulfonylamino]-3-ethyl-2-methoxybenzoic acid
CID 23647784

Frequently Asked Questions

What is the IUPAC name of 2-[[4-fluoro-2-[(Z)-3-pyrrolidin-1-ylprop-1-enyl]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid?
The IUPAC name of 2-[[4-fluoro-2-[(Z)-3-pyrrolidin-1-ylprop-1-enyl]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid (CID 11583415) is 2-[[4-fluoro-2-[(Z)-3-pyrrolidin-1-ylprop-1-enyl]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid.
What is the SMILES notation for 2-[[4-fluoro-2-[(Z)-3-pyrrolidin-1-ylprop-1-enyl]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid?
The canonical SMILES for 2-[[4-fluoro-2-[(Z)-3-pyrrolidin-1-ylprop-1-enyl]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid is O=C(O)c1c(NS(=O)(=O)c2ccc(F)cc2/C=C\CN2CCCC2)ccc2c1CCCC2.
What is the InChIKey of 2-[[4-fluoro-2-[(Z)-3-pyrrolidin-1-ylprop-1-enyl]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid?
The InChIKey is BLBLUAHDQGANFH-ALCCZGGFSA-N. The full InChI is InChI=1S/C24H27FN2O4S/c25-19-10-12-22(18(16-19)7-5-15-27-13-3-4-14-27)32(30,31)26-21-11-9-17-6-1-2-8-20(17)23(21)24(28)29/h5,7,9-12,16,26H,1-4,6,8,13-15H2,(H,28,29)/b7-5-.
What are the key properties of 2-[[4-fluoro-2-[(Z)-3-pyrrolidin-1-ylprop-1-enyl]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid?
2-[[4-fluoro-2-[(Z)-3-pyrrolidin-1-ylprop-1-enyl]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid has a molecular weight of 458.56 g/mol, XLogP of 4.31, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-fluoro-2-[(Z)-3-pyrrolidin-1-ylprop-1-enyl]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid is sourced from PubChem (CID 11583415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).