1-amino-9,10-dioxo-4-(4-sulfamoylanilino)-4a,9a-dihydroanthracene-2-sulfonamide

C20H18N4O6S2 — CID 71596264

IUPAC1-amino-9,10-dioxo-4-(4-sulfamoylanilino)-4a,9a-dihydroanthracene-2-sulfonamide
SMILESNC1=C(S(N)(=O)=O)C=C(Nc2ccc(S(N)(=O)=O)cc2)C2C(=O)c3ccccc3C(=O)C12
InChIInChI=1S/C20H18N4O6S2/c21-18-15(32(23,29)30)9-14(24-10-5-7-11(8-6-10)31(22,27)28)16-17(18)20(26)13-4-2-1-3-12(13)19(16)25/h1-9,16-17,24H,21H2,(H2,22,27,28)(H2,23,29,30)
InChIKeyGBLXDQRZFWTSSV-UHFFFAOYSA-N
MW474.52 g/mol
LogP0.41
Rot. Bonds4

About 1-amino-9,10-dioxo-4-(4-sulfamoylanilino)-4a,9a-dihydroanthracene-2-sulfonamide

1-amino-9,10-dioxo-4-(4-sulfamoylanilino)-4a,9a-dihydroanthracene-2-sulfonamide (PubChem CID 71596264) has the molecular formula C20H18N4O6S2 and a molecular weight of 474.52 g/mol. Its IUPAC name is 1-amino-9,10-dioxo-4-(4-sulfamoylanilino)-4a,9a-dihydroanthracene-2-sulfonamide.

Molecular Properties

Compound Name1-amino-9,10-dioxo-4-(4-sulfamoylanilino)-4a,9a-dihydroanthracene-2-sulfonamide
PubChem CID71596264
Molecular FormulaC20H18N4O6S2
Molecular Weight474.52 g/mol
Exact Mass474.07
IUPAC Name1-amino-9,10-dioxo-4-(4-sulfamoylanilino)-4a,9a-dihydroanthracene-2-sulfonamide
SMILESNC1=C(S(N)(=O)=O)C=C(Nc2ccc(S(N)(=O)=O)cc2)C2C(=O)c3ccccc3C(=O)C12
InChIInChI=1S/C20H18N4O6S2/c21-18-15(32(23,29)30)9-14(24-10-5-7-11(8-6-10)31(22,27)28)16-17(18)20(26)13-4-2-1-3-12(13)19(16)25/h1-9,16-17,24H,21H2,(H2,22,27,28)(H2,23,29,30)
InChIKeyGBLXDQRZFWTSSV-UHFFFAOYSA-N
XLogP0.41
TPSA192.51 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.52
LogP ≤ 50.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_gamma(5)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-amino-9,10-dioxo-4-(4-sulfamoylanilino)-4a,9a-dihydroanthracene-2-sulfonamide?
The IUPAC name of 1-amino-9,10-dioxo-4-(4-sulfamoylanilino)-4a,9a-dihydroanthracene-2-sulfonamide (CID 71596264) is 1-amino-9,10-dioxo-4-(4-sulfamoylanilino)-4a,9a-dihydroanthracene-2-sulfonamide.
What is the SMILES notation for 1-amino-9,10-dioxo-4-(4-sulfamoylanilino)-4a,9a-dihydroanthracene-2-sulfonamide?
The canonical SMILES for 1-amino-9,10-dioxo-4-(4-sulfamoylanilino)-4a,9a-dihydroanthracene-2-sulfonamide is NC1=C(S(N)(=O)=O)C=C(Nc2ccc(S(N)(=O)=O)cc2)C2C(=O)c3ccccc3C(=O)C12.
What is the InChIKey of 1-amino-9,10-dioxo-4-(4-sulfamoylanilino)-4a,9a-dihydroanthracene-2-sulfonamide?
The InChIKey is GBLXDQRZFWTSSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O6S2/c21-18-15(32(23,29)30)9-14(24-10-5-7-11(8-6-10)31(22,27)28)16-17(18)20(26)13-4-2-1-3-12(13)19(16)25/h1-9,16-17,24H,21H2,(H2,22,27,28)(H2,23,29,30).
What are the key properties of 1-amino-9,10-dioxo-4-(4-sulfamoylanilino)-4a,9a-dihydroanthracene-2-sulfonamide?
1-amino-9,10-dioxo-4-(4-sulfamoylanilino)-4a,9a-dihydroanthracene-2-sulfonamide has a molecular weight of 474.52 g/mol, XLogP of 0.41, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-9,10-dioxo-4-(4-sulfamoylanilino)-4a,9a-dihydroanthracene-2-sulfonamide is sourced from PubChem (CID 71596264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).