3-(dipropylamino)-N,N-bis(2-hydroxyethyl)-1,4-dioxonaphthalene-2-sulfonamide

C20H28N2O6S — CID 23931963

IUPAC3-(dipropylamino)-N,N-bis(2-hydroxyethyl)-1,4-dioxonaphthalene-2-sulfonamide
SMILESCCCN(CCC)C1=C(S(=O)(=O)N(CCO)CCO)C(=O)c2ccccc2C1=O
InChIInChI=1S/C20H28N2O6S/c1-3-9-21(10-4-2)17-18(25)15-7-5-6-8-16(15)19(26)20(17)29(27,28)22(11-13-23)12-14-24/h5-8,23-24H,3-4,9-14H2,1-2H3
InChIKeyLFYVADSGCJMXAN-UHFFFAOYSA-N
MW424.52 g/mol
LogP1.02
Rot. Bonds11

About 3-(dipropylamino)-N,N-bis(2-hydroxyethyl)-1,4-dioxonaphthalene-2-sulfonamide

3-(dipropylamino)-N,N-bis(2-hydroxyethyl)-1,4-dioxonaphthalene-2-sulfonamide (PubChem CID 23931963) has the molecular formula C20H28N2O6S and a molecular weight of 424.52 g/mol. Its IUPAC name is 3-(dipropylamino)-N,N-bis(2-hydroxyethyl)-1,4-dioxonaphthalene-2-sulfonamide.

Molecular Properties

Compound Name3-(dipropylamino)-N,N-bis(2-hydroxyethyl)-1,4-dioxonaphthalene-2-sulfonamide
PubChem CID23931963
Molecular FormulaC20H28N2O6S
Molecular Weight424.52 g/mol
Exact Mass424.17
IUPAC Name3-(dipropylamino)-N,N-bis(2-hydroxyethyl)-1,4-dioxonaphthalene-2-sulfonamide
SMILESCCCN(CCC)C1=C(S(=O)(=O)N(CCO)CCO)C(=O)c2ccccc2C1=O
InChIInChI=1S/C20H28N2O6S/c1-3-9-21(10-4-2)17-18(25)15-7-5-6-8-16(15)19(26)20(17)29(27,28)22(11-13-23)12-14-24/h5-8,23-24H,3-4,9-14H2,1-2H3
InChIKeyLFYVADSGCJMXAN-UHFFFAOYSA-N
XLogP1.02
TPSA115.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.52
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(dipropylamino)-N,N-bis(2-hydroxyethyl)-1,4-dioxonaphthalene-2-sulfonamide?
The IUPAC name of 3-(dipropylamino)-N,N-bis(2-hydroxyethyl)-1,4-dioxonaphthalene-2-sulfonamide (CID 23931963) is 3-(dipropylamino)-N,N-bis(2-hydroxyethyl)-1,4-dioxonaphthalene-2-sulfonamide.
What is the SMILES notation for 3-(dipropylamino)-N,N-bis(2-hydroxyethyl)-1,4-dioxonaphthalene-2-sulfonamide?
The canonical SMILES for 3-(dipropylamino)-N,N-bis(2-hydroxyethyl)-1,4-dioxonaphthalene-2-sulfonamide is CCCN(CCC)C1=C(S(=O)(=O)N(CCO)CCO)C(=O)c2ccccc2C1=O.
What is the InChIKey of 3-(dipropylamino)-N,N-bis(2-hydroxyethyl)-1,4-dioxonaphthalene-2-sulfonamide?
The InChIKey is LFYVADSGCJMXAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O6S/c1-3-9-21(10-4-2)17-18(25)15-7-5-6-8-16(15)19(26)20(17)29(27,28)22(11-13-23)12-14-24/h5-8,23-24H,3-4,9-14H2,1-2H3.
What are the key properties of 3-(dipropylamino)-N,N-bis(2-hydroxyethyl)-1,4-dioxonaphthalene-2-sulfonamide?
3-(dipropylamino)-N,N-bis(2-hydroxyethyl)-1,4-dioxonaphthalene-2-sulfonamide has a molecular weight of 424.52 g/mol, XLogP of 1.02, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dipropylamino)-N,N-bis(2-hydroxyethyl)-1,4-dioxonaphthalene-2-sulfonamide is sourced from PubChem (CID 23931963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).