2-[[2-[3-[bis(2-hydroxyethyl)amino]propylamino]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid

C24H33N3O6S — CID 11677588

IUPAC2-[[2-[3-[bis(2-hydroxyethyl)amino]propylamino]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid
SMILESO=C(O)c1c(NS(=O)(=O)c2ccccc2NCCCN(CCO)CCO)ccc2c1CCCC2
InChIInChI=1S/C24H33N3O6S/c28-16-14-27(15-17-29)13-5-12-25-20-8-3-4-9-22(20)34(32,33)26-21-11-10-18-6-1-2-7-19(18)23(21)24(30)31/h3-4,8-11,25-26,28-29H,1-2,5-7,12-17H2,(H,30,31)
InChIKeyKVKKEDOUFNAPMI-UHFFFAOYSA-N
MW491.61 g/mol
LogP2.15
Rot. Bonds13

About 2-[[2-[3-[bis(2-hydroxyethyl)amino]propylamino]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid

2-[[2-[3-[bis(2-hydroxyethyl)amino]propylamino]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid (PubChem CID 11677588) has the molecular formula C24H33N3O6S and a molecular weight of 491.61 g/mol. Its IUPAC name is 2-[[2-[3-[bis(2-hydroxyethyl)amino]propylamino]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid.

Molecular Properties

Compound Name2-[[2-[3-[bis(2-hydroxyethyl)amino]propylamino]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid
PubChem CID11677588
Molecular FormulaC24H33N3O6S
Molecular Weight491.61 g/mol
Exact Mass491.21
IUPAC Name2-[[2-[3-[bis(2-hydroxyethyl)amino]propylamino]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid
SMILESO=C(O)c1c(NS(=O)(=O)c2ccccc2NCCCN(CCO)CCO)ccc2c1CCCC2
InChIInChI=1S/C24H33N3O6S/c28-16-14-27(15-17-29)13-5-12-25-20-8-3-4-9-22(20)34(32,33)26-21-11-10-18-6-1-2-7-19(18)23(21)24(30)31/h3-4,8-11,25-26,28-29H,1-2,5-7,12-17H2,(H,30,31)
InChIKeyKVKKEDOUFNAPMI-UHFFFAOYSA-N
XLogP2.15
TPSA139.20 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.61
LogP ≤ 52.15
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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-[3-[bis(2-hydroxyethyl)amino]propylamino]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid?
The IUPAC name of 2-[[2-[3-[bis(2-hydroxyethyl)amino]propylamino]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid (CID 11677588) is 2-[[2-[3-[bis(2-hydroxyethyl)amino]propylamino]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid.
What is the SMILES notation for 2-[[2-[3-[bis(2-hydroxyethyl)amino]propylamino]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid?
The canonical SMILES for 2-[[2-[3-[bis(2-hydroxyethyl)amino]propylamino]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid is O=C(O)c1c(NS(=O)(=O)c2ccccc2NCCCN(CCO)CCO)ccc2c1CCCC2.
What is the InChIKey of 2-[[2-[3-[bis(2-hydroxyethyl)amino]propylamino]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid?
The InChIKey is KVKKEDOUFNAPMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3O6S/c28-16-14-27(15-17-29)13-5-12-25-20-8-3-4-9-22(20)34(32,33)26-21-11-10-18-6-1-2-7-19(18)23(21)24(30)31/h3-4,8-11,25-26,28-29H,1-2,5-7,12-17H2,(H,30,31).
What are the key properties of 2-[[2-[3-[bis(2-hydroxyethyl)amino]propylamino]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid?
2-[[2-[3-[bis(2-hydroxyethyl)amino]propylamino]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid has a molecular weight of 491.61 g/mol, XLogP of 2.15, 13 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[3-[bis(2-hydroxyethyl)amino]propylamino]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid is sourced from PubChem (CID 11677588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).