2-[[2-[(E)-5-(diethylamino)pent-1-enyl]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid

C26H34N2O4S — CID 11561873

IUPAC2-[[2-[(E)-5-(diethylamino)pent-1-enyl]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid
SMILESCCN(CC)CCC/C=C/c1ccccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2
InChIInChI=1S/C26H34N2O4S/c1-3-28(4-2)19-11-5-6-13-21-14-8-10-16-24(21)33(31,32)27-23-18-17-20-12-7-9-15-22(20)25(23)26(29)30/h6,8,10,13-14,16-18,27H,3-5,7,9,11-12,15,19H2,1-2H3,(H,29,30)/b13-6+
InChIKeyNMAZHERCXXOERD-AWNIVKPZSA-N
MW470.64 g/mol
LogP5.20
Rot. Bonds11

About 2-[[2-[(E)-5-(diethylamino)pent-1-enyl]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid

2-[[2-[(E)-5-(diethylamino)pent-1-enyl]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid (PubChem CID 11561873) has the molecular formula C26H34N2O4S and a molecular weight of 470.64 g/mol. Its IUPAC name is 2-[[2-[(E)-5-(diethylamino)pent-1-enyl]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid.

Molecular Properties

Compound Name2-[[2-[(E)-5-(diethylamino)pent-1-enyl]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid
PubChem CID11561873
Molecular FormulaC26H34N2O4S
Molecular Weight470.64 g/mol
Exact Mass470.22
IUPAC Name2-[[2-[(E)-5-(diethylamino)pent-1-enyl]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid
SMILESCCN(CC)CCC/C=C/c1ccccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2
InChIInChI=1S/C26H34N2O4S/c1-3-28(4-2)19-11-5-6-13-21-14-8-10-16-24(21)33(31,32)27-23-18-17-20-12-7-9-15-22(20)25(23)26(29)30/h6,8,10,13-14,16-18,27H,3-5,7,9,11-12,15,19H2,1-2H3,(H,29,30)/b13-6+
InChIKeyNMAZHERCXXOERD-AWNIVKPZSA-N
XLogP5.20
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.64
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-Methyl-2-((phenylsulfonyl)amino)benzoic acid
CID 6102684
2-[(Phenylsulfonyl)amino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid
CID 6102685
2-(((2-((1Z)-3-(Dimethylamino)prop-1-enyl)-4-fluorophenyl)sulfonyl)amino)-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid
CID 6102686
3-Ethyl-6-(((4-fluorophenyl)sulfonyl)amino)-2-methylbenzoic acid
CID 23647763
Benzoic acid, 5-ethyl-2-[(phenylsulfonyl)amino]-
CID 10402833
2-[(4-Fluorobenzene)sulfonamido]naphthalene-1-carboxylic acid
CID 10427648
Anthranilic Acid Sulfonamide, 23c
CID 11496773
Anthranilic Acid Sulfonamide, 28a
CID 11503191
Anthranilic Acid Sulfonamide, 10p
CID 11503764
Anthranilic Acid Sulfonamide, 15c
CID 11504270
Anthranilic Acid Sulfonamide, 10r
CID 11510858
Anthranilic Acid Sulfonamide, 28c
CID 11510884

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(E)-5-(diethylamino)pent-1-enyl]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid?
The IUPAC name of 2-[[2-[(E)-5-(diethylamino)pent-1-enyl]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid (CID 11561873) is 2-[[2-[(E)-5-(diethylamino)pent-1-enyl]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid.
What is the SMILES notation for 2-[[2-[(E)-5-(diethylamino)pent-1-enyl]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid?
The canonical SMILES for 2-[[2-[(E)-5-(diethylamino)pent-1-enyl]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid is CCN(CC)CCC/C=C/c1ccccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2.
What is the InChIKey of 2-[[2-[(E)-5-(diethylamino)pent-1-enyl]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid?
The InChIKey is NMAZHERCXXOERD-AWNIVKPZSA-N. The full InChI is InChI=1S/C26H34N2O4S/c1-3-28(4-2)19-11-5-6-13-21-14-8-10-16-24(21)33(31,32)27-23-18-17-20-12-7-9-15-22(20)25(23)26(29)30/h6,8,10,13-14,16-18,27H,3-5,7,9,11-12,15,19H2,1-2H3,(H,29,30)/b13-6+.
What are the key properties of 2-[[2-[(E)-5-(diethylamino)pent-1-enyl]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid?
2-[[2-[(E)-5-(diethylamino)pent-1-enyl]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid has a molecular weight of 470.64 g/mol, XLogP of 5.20, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(E)-5-(diethylamino)pent-1-enyl]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid is sourced from PubChem (CID 11561873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).