sodium 3-[4-[[9,10-dioxo-4-(propan-2-ylamino)anthracen-1-yl]amino]phenoxy]-2-[(prop-2-enoylamino)methyl]benzenesulfonate

C33H28N3NaO7S — CID 23673671

About sodium 3-[4-[[9,10-dioxo-4-(propan-2-ylamino)anthracen-1-yl]amino]phenoxy]-2-[(prop-2-enoylamino)methyl]benzenesulfonate

sodium 3-[4-[[9,10-dioxo-4-(propan-2-ylamino)anthracen-1-yl]amino]phenoxy]-2-[(prop-2-enoylamino)methyl]benzenesulfonate (PubChem CID 23673671) has the molecular formula C33H28N3NaO7S and a molecular weight of 633.66 g/mol. Its IUPAC name is sodium 3-[4-[[9,10-dioxo-4-(propan-2-ylamino)anthracen-1-yl]amino]phenoxy]-2-[(prop-2-enoylamino)methyl]benzenesulfonate.

Molecular Properties

• Compound Name: sodium 3-[4-[[9,10-dioxo-4-(propan-2-ylamino)anthracen-1-yl]amino]phenoxy]-2-[(prop-2-enoylamino)methyl]benzenesulfonate
• PubChem CID: 23673671
• Molecular Formula: C33H28N3NaO7S
• Molecular Weight: 633.66 g/mol
• Exact Mass: 633.15
• IUPAC Name: sodium 3-[4-[[9,10-dioxo-4-(propan-2-ylamino)anthracen-1-yl]amino]phenoxy]-2-[(prop-2-enoylamino)methyl]benzenesulfonate
• SMILES: C=CC(=O)NCc1c(Oc2ccc(Nc3ccc(NC(C)C)c4c3C(=O)c3ccccc3C4=O)cc2)cccc1S(=O)(=O)[O-].[Na+]
• InChI: InChI=1S/C33H29N3O7S.Na/c1-4-29(37)34-18-24-27(10-7-11-28(24)44(40,41)42)43-21-14-12-20(13-15-21)36-26-17-16-25(35-19(2)3)30-31(26)33(39)23-9-6-5-8-22(23)32(30)38;/h4-17,19,35-36H,1,18H2,2-3H3,(H,34,37)(H,40,41,42);/q;+1/p-1
• InChIKey: DNBJZAWNRWELJB-UHFFFAOYSA-M
• XLogP: 2.53
• TPSA: 153.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	633.66
LogP ≤ 5	2.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'anil_NH_alk_B(3)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium 3-[4-[[9,10-dioxo-4-(propan-2-ylamino)anthracen-1-yl]amino]phenoxy]-2-[(prop-2-enoylamino)methyl]benzenesulfonate?

The IUPAC name of sodium 3-[4-[[9,10-dioxo-4-(propan-2-ylamino)anthracen-1-yl]amino]phenoxy]-2-[(prop-2-enoylamino)methyl]benzenesulfonate (CID 23673671) is sodium 3-[4-[[9,10-dioxo-4-(propan-2-ylamino)anthracen-1-yl]amino]phenoxy]-2-[(prop-2-enoylamino)methyl]benzenesulfonate.

What is the SMILES notation for sodium 3-[4-[[9,10-dioxo-4-(propan-2-ylamino)anthracen-1-yl]amino]phenoxy]-2-[(prop-2-enoylamino)methyl]benzenesulfonate?

The canonical SMILES for sodium 3-[4-[[9,10-dioxo-4-(propan-2-ylamino)anthracen-1-yl]amino]phenoxy]-2-[(prop-2-enoylamino)methyl]benzenesulfonate is C=CC(=O)NCc1c(Oc2ccc(Nc3ccc(NC(C)C)c4c3C(=O)c3ccccc3C4=O)cc2)cccc1S(=O)(=O)[O-].[Na+].

What is the InChIKey of sodium 3-[4-[[9,10-dioxo-4-(propan-2-ylamino)anthracen-1-yl]amino]phenoxy]-2-[(prop-2-enoylamino)methyl]benzenesulfonate?

The InChIKey is DNBJZAWNRWELJB-UHFFFAOYSA-M. The full InChI is InChI=1S/C33H29N3O7S.Na/c1-4-29(37)34-18-24-27(10-7-11-28(24)44(40,41)42)43-21-14-12-20(13-15-21)36-26-17-16-25(35-19(2)3)30-31(26)33(39)23-9-6-5-8-22(23)32(30)38;/h4-17,19,35-36H,1,18H2,2-3H3,(H,34,37)(H,40,41,42);/q;+1/p-1.

What are the key properties of sodium 3-[4-[[9,10-dioxo-4-(propan-2-ylamino)anthracen-1-yl]amino]phenoxy]-2-[(prop-2-enoylamino)methyl]benzenesulfonate?

sodium 3-[4-[[9,10-dioxo-4-(propan-2-ylamino)anthracen-1-yl]amino]phenoxy]-2-[(prop-2-enoylamino)methyl]benzenesulfonate has a molecular weight of 633.66 g/mol, XLogP of 2.53, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for sodium 3-[4-[[9,10-dioxo-4-(propan-2-ylamino)anthracen-1-yl]amino]phenoxy]-2-[(prop-2-enoylamino)methyl]benzenesulfonate is sourced from PubChem (CID 23673671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).