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

C26H35N3O5S — CID 11670580

IUPAC2-[[2-[4-(diethylamino)butylcarbamoyl]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid
SMILESCCN(CC)CCCCNC(=O)c1ccccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2
InChIInChI=1S/C26H35N3O5S/c1-3-29(4-2)18-10-9-17-27-25(30)21-13-7-8-14-23(21)35(33,34)28-22-16-15-19-11-5-6-12-20(19)24(22)26(31)32/h7-8,13-16,28H,3-6,9-12,17-18H2,1-2H3,(H,27,30)(H,31,32)
InChIKeyYRLASUYPZHUUFG-UHFFFAOYSA-N
MW501.65 g/mol
LogP3.92
Rot. Bonds12

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

2-[[2-[4-(diethylamino)butylcarbamoyl]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid (PubChem CID 11670580) has the molecular formula C26H35N3O5S and a molecular weight of 501.65 g/mol. Its IUPAC name is 2-[[2-[4-(diethylamino)butylcarbamoyl]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid.

Molecular Properties

Compound Name2-[[2-[4-(diethylamino)butylcarbamoyl]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid
PubChem CID11670580
Molecular FormulaC26H35N3O5S
Molecular Weight501.65 g/mol
Exact Mass501.23
IUPAC Name2-[[2-[4-(diethylamino)butylcarbamoyl]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid
SMILESCCN(CC)CCCCNC(=O)c1ccccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2
InChIInChI=1S/C26H35N3O5S/c1-3-29(4-2)18-10-9-17-27-25(30)21-13-7-8-14-23(21)35(33,34)28-22-16-15-19-11-5-6-12-20(19)24(22)26(31)32/h7-8,13-16,28H,3-6,9-12,17-18H2,1-2H3,(H,27,30)(H,31,32)
InChIKeyYRLASUYPZHUUFG-UHFFFAOYSA-N
XLogP3.92
TPSA115.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.65
LogP ≤ 53.92
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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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[4-(diethylamino)butylcarbamoyl]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid?
The IUPAC name of 2-[[2-[4-(diethylamino)butylcarbamoyl]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid (CID 11670580) is 2-[[2-[4-(diethylamino)butylcarbamoyl]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid.
What is the SMILES notation for 2-[[2-[4-(diethylamino)butylcarbamoyl]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid?
The canonical SMILES for 2-[[2-[4-(diethylamino)butylcarbamoyl]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid is CCN(CC)CCCCNC(=O)c1ccccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2.
What is the InChIKey of 2-[[2-[4-(diethylamino)butylcarbamoyl]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid?
The InChIKey is YRLASUYPZHUUFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3O5S/c1-3-29(4-2)18-10-9-17-27-25(30)21-13-7-8-14-23(21)35(33,34)28-22-16-15-19-11-5-6-12-20(19)24(22)26(31)32/h7-8,13-16,28H,3-6,9-12,17-18H2,1-2H3,(H,27,30)(H,31,32).
What are the key properties of 2-[[2-[4-(diethylamino)butylcarbamoyl]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid?
2-[[2-[4-(diethylamino)butylcarbamoyl]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid has a molecular weight of 501.65 g/mol, XLogP of 3.92, 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]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid is sourced from PubChem (CID 11670580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).