N-(2,5-dimethylphenyl)-3-(dipropylamino)-1,4-dioxonaphthalene-2-sulfonamide

C24H28N2O4S — CID 25037287

IUPACN-(2,5-dimethylphenyl)-3-(dipropylamino)-1,4-dioxonaphthalene-2-sulfonamide
SMILESCCCN(CCC)C1=C(S(=O)(=O)Nc2cc(C)ccc2C)C(=O)c2ccccc2C1=O
InChIInChI=1S/C24H28N2O4S/c1-5-13-26(14-6-2)21-22(27)18-9-7-8-10-19(18)23(28)24(21)31(29,30)25-20-15-16(3)11-12-17(20)4/h7-12,15,25H,5-6,13-14H2,1-4H3
InChIKeyYYQNUTHSHLNSCN-UHFFFAOYSA-N
MW440.57 g/mol
LogP4.46
Rot. Bonds8

About N-(2,5-dimethylphenyl)-3-(dipropylamino)-1,4-dioxonaphthalene-2-sulfonamide

N-(2,5-dimethylphenyl)-3-(dipropylamino)-1,4-dioxonaphthalene-2-sulfonamide (PubChem CID 25037287) has the molecular formula C24H28N2O4S and a molecular weight of 440.57 g/mol. Its IUPAC name is N-(2,5-dimethylphenyl)-3-(dipropylamino)-1,4-dioxonaphthalene-2-sulfonamide.

Molecular Properties

Compound NameN-(2,5-dimethylphenyl)-3-(dipropylamino)-1,4-dioxonaphthalene-2-sulfonamide
PubChem CID25037287
Molecular FormulaC24H28N2O4S
Molecular Weight440.57 g/mol
Exact Mass440.18
IUPAC NameN-(2,5-dimethylphenyl)-3-(dipropylamino)-1,4-dioxonaphthalene-2-sulfonamide
SMILESCCCN(CCC)C1=C(S(=O)(=O)Nc2cc(C)ccc2C)C(=O)c2ccccc2C1=O
InChIInChI=1S/C24H28N2O4S/c1-5-13-26(14-6-2)21-22(27)18-9-7-8-10-19(18)23(28)24(21)31(29,30)25-20-15-16(3)11-12-17(20)4/h7-12,15,25H,5-6,13-14H2,1-4H3
InChIKeyYYQNUTHSHLNSCN-UHFFFAOYSA-N
XLogP4.46
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.57
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 N-(2,5-dimethylphenyl)-3-(dipropylamino)-1,4-dioxonaphthalene-2-sulfonamide?
The IUPAC name of N-(2,5-dimethylphenyl)-3-(dipropylamino)-1,4-dioxonaphthalene-2-sulfonamide (CID 25037287) is N-(2,5-dimethylphenyl)-3-(dipropylamino)-1,4-dioxonaphthalene-2-sulfonamide.
What is the SMILES notation for N-(2,5-dimethylphenyl)-3-(dipropylamino)-1,4-dioxonaphthalene-2-sulfonamide?
The canonical SMILES for N-(2,5-dimethylphenyl)-3-(dipropylamino)-1,4-dioxonaphthalene-2-sulfonamide is CCCN(CCC)C1=C(S(=O)(=O)Nc2cc(C)ccc2C)C(=O)c2ccccc2C1=O.
What is the InChIKey of N-(2,5-dimethylphenyl)-3-(dipropylamino)-1,4-dioxonaphthalene-2-sulfonamide?
The InChIKey is YYQNUTHSHLNSCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O4S/c1-5-13-26(14-6-2)21-22(27)18-9-7-8-10-19(18)23(28)24(21)31(29,30)25-20-15-16(3)11-12-17(20)4/h7-12,15,25H,5-6,13-14H2,1-4H3.
What are the key properties of N-(2,5-dimethylphenyl)-3-(dipropylamino)-1,4-dioxonaphthalene-2-sulfonamide?
N-(2,5-dimethylphenyl)-3-(dipropylamino)-1,4-dioxonaphthalene-2-sulfonamide has a molecular weight of 440.57 g/mol, XLogP of 4.46, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-dimethylphenyl)-3-(dipropylamino)-1,4-dioxonaphthalene-2-sulfonamide is sourced from PubChem (CID 25037287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).