2-[[2-[4-(diethylamino)butylcarbamoyl]-4-fluorophenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid

C26H34FN3O5S — CID 68863110

IUPAC2-[[2-[4-(diethylamino)butylcarbamoyl]-4-fluorophenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid
SMILESCCN(CC)CCCCNC(=O)c1cc(F)ccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2
InChIInChI=1S/C26H34FN3O5S/c1-3-30(4-2)16-8-7-15-28-25(31)21-17-19(27)12-14-23(21)36(34,35)29-22-13-11-18-9-5-6-10-20(18)24(22)26(32)33/h11-14,17,29H,3-10,15-16H2,1-2H3,(H,28,31)(H,32,33)
InChIKeyGSPQTIJMEWEVKE-UHFFFAOYSA-N
MW519.64 g/mol
LogP4.06
Rot. Bonds12

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

2-[[2-[4-(diethylamino)butylcarbamoyl]-4-fluorophenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid (PubChem CID 68863110) has the molecular formula C26H34FN3O5S and a molecular weight of 519.64 g/mol. Its IUPAC name is 2-[[2-[4-(diethylamino)butylcarbamoyl]-4-fluorophenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid.

Molecular Properties

Compound Name2-[[2-[4-(diethylamino)butylcarbamoyl]-4-fluorophenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid
PubChem CID68863110
Molecular FormulaC26H34FN3O5S
Molecular Weight519.64 g/mol
Exact Mass519.22
IUPAC Name2-[[2-[4-(diethylamino)butylcarbamoyl]-4-fluorophenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid
SMILESCCN(CC)CCCCNC(=O)c1cc(F)ccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2
InChIInChI=1S/C26H34FN3O5S/c1-3-30(4-2)16-8-7-15-28-25(31)21-17-19(27)12-14-23(21)36(34,35)29-22-13-11-18-9-5-6-10-20(18)24(22)26(32)33/h11-14,17,29H,3-10,15-16H2,1-2H3,(H,28,31)(H,32,33)
InChIKeyGSPQTIJMEWEVKE-UHFFFAOYSA-N
XLogP4.06
TPSA115.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.64
LogP ≤ 54.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-[3-(diethylamino)propylamino]-5-fluorophenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid
CID 11627073
2-[[2-[5-(diethylamino)pentan-2-ylcarbamoyl]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid
CID 11569838
2-[[2-[(Z)-3-(diethylamino)but-1-enyl]-4-fluorophenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid
CID 23647744
2-[[2-[2-(dipropylamino)ethylamino]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid
CID 68864056
2-[[4-fluoro-2-[(Z)-3-pyrrolidin-1-ylprop-1-enyl]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid
CID 11583415
2-bromo-N-[3-(diethylamino)propyl]-5-fluorobenzamide
CID 24694683
(8S)-2-[[2-[3-(diethylamino)propylamino]phenyl]sulfonylamino]-8-methyl-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid
CID 68863555
methyl 2-[[2-[(E)-5-(diethylamino)pent-1-enyl]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylate
CID 68864649
3-cyclopropyl-6-[[2-[3-(diethylamino)propyl]-4-fluorophenyl]sulfonylamino]-2-methoxybenzoic acid
CID 123423099
N-(4-bromobutyl)-5-fluoro-2-methylbenzamide
CID 106845986
2-[(2-chloro-6-methylphenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid
CID 68866616
2-[(4-phenylphenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid
CID 68866403

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[4-(diethylamino)butylcarbamoyl]-4-fluorophenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid?
The IUPAC name of 2-[[2-[4-(diethylamino)butylcarbamoyl]-4-fluorophenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid (CID 68863110) is 2-[[2-[4-(diethylamino)butylcarbamoyl]-4-fluorophenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid.
What is the SMILES notation for 2-[[2-[4-(diethylamino)butylcarbamoyl]-4-fluorophenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid?
The canonical SMILES for 2-[[2-[4-(diethylamino)butylcarbamoyl]-4-fluorophenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid is CCN(CC)CCCCNC(=O)c1cc(F)ccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2.
What is the InChIKey of 2-[[2-[4-(diethylamino)butylcarbamoyl]-4-fluorophenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid?
The InChIKey is GSPQTIJMEWEVKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34FN3O5S/c1-3-30(4-2)16-8-7-15-28-25(31)21-17-19(27)12-14-23(21)36(34,35)29-22-13-11-18-9-5-6-10-20(18)24(22)26(32)33/h11-14,17,29H,3-10,15-16H2,1-2H3,(H,28,31)(H,32,33).
What are the key properties of 2-[[2-[4-(diethylamino)butylcarbamoyl]-4-fluorophenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid?
2-[[2-[4-(diethylamino)butylcarbamoyl]-4-fluorophenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid has a molecular weight of 519.64 g/mol, XLogP of 4.06, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[4-(diethylamino)butylcarbamoyl]-4-fluorophenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid is sourced from PubChem (CID 68863110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).