3-[5-(4-methylpiperazine-1-carbonyl)-2-methylsulfonyl-4-nitro-N-(3-sulfopropyl)anilino]propane-1-sulfonic acid

C19H30N4O11S3 — CID 90044291

About 3-[5-(4-methylpiperazine-1-carbonyl)-2-methylsulfonyl-4-nitro-N-(3-sulfopropyl)anilino]propane-1-sulfonic acid

3-[5-(4-methylpiperazine-1-carbonyl)-2-methylsulfonyl-4-nitro-N-(3-sulfopropyl)anilino]propane-1-sulfonic acid (PubChem CID 90044291) has the molecular formula C19H30N4O11S3 and a molecular weight of 586.67 g/mol. Its IUPAC name is 3-[5-(4-methylpiperazine-1-carbonyl)-2-methylsulfonyl-4-nitro-N-(3-sulfopropyl)anilino]propane-1-sulfonic acid.

Molecular Properties

• Compound Name: 3-[5-(4-methylpiperazine-1-carbonyl)-2-methylsulfonyl-4-nitro-N-(3-sulfopropyl)anilino]propane-1-sulfonic acid
• PubChem CID: 90044291
• Molecular Formula: C19H30N4O11S3
• Molecular Weight: 586.67 g/mol
• Exact Mass: 586.11
• IUPAC Name: 3-[5-(4-methylpiperazine-1-carbonyl)-2-methylsulfonyl-4-nitro-N-(3-sulfopropyl)anilino]propane-1-sulfonic acid
• SMILES: CN1CCN(C(=O)c2cc(N(CCCS(=O)(=O)O)CCCS(=O)(=O)O)c(S(C)(=O)=O)cc2[N+](=O)[O-])CC1
• InChI: InChI=1S/C19H30N4O11S3/c1-20-7-9-22(10-8-20)19(24)15-13-17(18(35(2,27)28)14-16(15)23(25)26)21(5-3-11-36(29,30)31)6-4-12-37(32,33)34/h13-14H,3-12H2,1-2H3,(H,29,30,31)(H,32,33,34)
• InChIKey: CKSWWOFDLKVNCS-UHFFFAOYSA-N
• XLogP: -0.25
• TPSA: 212.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.67
LogP ≤ 5	-0.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-methylpiperazine-1-carbonyl)-2-methylsulfonyl-4-nitro-N-(3-sulfopropyl)anilino]propane-1-sulfonic acid?

The IUPAC name of 3-[5-(4-methylpiperazine-1-carbonyl)-2-methylsulfonyl-4-nitro-N-(3-sulfopropyl)anilino]propane-1-sulfonic acid (CID 90044291) is 3-[5-(4-methylpiperazine-1-carbonyl)-2-methylsulfonyl-4-nitro-N-(3-sulfopropyl)anilino]propane-1-sulfonic acid.

What is the SMILES notation for 3-[5-(4-methylpiperazine-1-carbonyl)-2-methylsulfonyl-4-nitro-N-(3-sulfopropyl)anilino]propane-1-sulfonic acid?

The canonical SMILES for 3-[5-(4-methylpiperazine-1-carbonyl)-2-methylsulfonyl-4-nitro-N-(3-sulfopropyl)anilino]propane-1-sulfonic acid is CN1CCN(C(=O)c2cc(N(CCCS(=O)(=O)O)CCCS(=O)(=O)O)c(S(C)(=O)=O)cc2[N+](=O)[O-])CC1.

What is the InChIKey of 3-[5-(4-methylpiperazine-1-carbonyl)-2-methylsulfonyl-4-nitro-N-(3-sulfopropyl)anilino]propane-1-sulfonic acid?

The InChIKey is CKSWWOFDLKVNCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4O11S3/c1-20-7-9-22(10-8-20)19(24)15-13-17(18(35(2,27)28)14-16(15)23(25)26)21(5-3-11-36(29,30)31)6-4-12-37(32,33)34/h13-14H,3-12H2,1-2H3,(H,29,30,31)(H,32,33,34).

What are the key properties of 3-[5-(4-methylpiperazine-1-carbonyl)-2-methylsulfonyl-4-nitro-N-(3-sulfopropyl)anilino]propane-1-sulfonic acid?

3-[5-(4-methylpiperazine-1-carbonyl)-2-methylsulfonyl-4-nitro-N-(3-sulfopropyl)anilino]propane-1-sulfonic acid has a molecular weight of 586.67 g/mol, XLogP of -0.25, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-(4-methylpiperazine-1-carbonyl)-2-methylsulfonyl-4-nitro-N-(3-sulfopropyl)anilino]propane-1-sulfonic acid is sourced from PubChem (CID 90044291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).