2-[2-[2-[2-[bis(carboxymethyl)amino]ethoxy]ethoxy]ethyl-[2-(2-chloro-4-sulfamoylanilino)-2-oxoethyl]amino]acetic acid

C20H29ClN4O11S — CID 11082357

About 2-[2-[2-[2-[bis(carboxymethyl)amino]ethoxy]ethoxy]ethyl-[2-(2-chloro-4-sulfamoylanilino)-2-oxoethyl]amino]acetic acid

2-[2-[2-[2-[bis(carboxymethyl)amino]ethoxy]ethoxy]ethyl-[2-(2-chloro-4-sulfamoylanilino)-2-oxoethyl]amino]acetic acid (PubChem CID 11082357) has the molecular formula C20H29ClN4O11S and a molecular weight of 568.99 g/mol. Its IUPAC name is 2-[2-[2-[2-[bis(carboxymethyl)amino]ethoxy]ethoxy]ethyl-[2-(2-chloro-4-sulfamoylanilino)-2-oxoethyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[2-[2-[bis(carboxymethyl)amino]ethoxy]ethoxy]ethyl-[2-(2-chloro-4-sulfamoylanilino)-2-oxoethyl]amino]acetic acid
• PubChem CID: 11082357
• Molecular Formula: C20H29ClN4O11S
• Molecular Weight: 568.99 g/mol
• Exact Mass: 568.12
• IUPAC Name: 2-[2-[2-[2-[bis(carboxymethyl)amino]ethoxy]ethoxy]ethyl-[2-(2-chloro-4-sulfamoylanilino)-2-oxoethyl]amino]acetic acid
• SMILES: NS(=O)(=O)c1ccc(NC(=O)CN(CCOCCOCCN(CC(=O)O)CC(=O)O)CC(=O)O)c(Cl)c1
• InChI: InChI=1S/C20H29ClN4O11S/c21-15-9-14(37(22,33)34)1-2-16(15)23-17(26)10-24(11-18(27)28)3-5-35-7-8-36-6-4-25(12-19(29)30)13-20(31)32/h1-2,9H,3-8,10-13H2,(H,23,26)(H,27,28)(H,29,30)(H,31,32)(H2,22,33,34)
• InChIKey: AIWCQEIONROEPL-UHFFFAOYSA-N
• XLogP: -1.18
• TPSA: 226.10 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.99
LogP ≤ 5	-1.18
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-[bis(carboxymethyl)amino]ethoxy]ethoxy]ethyl-[2-(2-chloro-4-sulfamoylanilino)-2-oxoethyl]amino]acetic acid?

The IUPAC name of 2-[2-[2-[2-[bis(carboxymethyl)amino]ethoxy]ethoxy]ethyl-[2-(2-chloro-4-sulfamoylanilino)-2-oxoethyl]amino]acetic acid (CID 11082357) is 2-[2-[2-[2-[bis(carboxymethyl)amino]ethoxy]ethoxy]ethyl-[2-(2-chloro-4-sulfamoylanilino)-2-oxoethyl]amino]acetic acid.

What is the SMILES notation for 2-[2-[2-[2-[bis(carboxymethyl)amino]ethoxy]ethoxy]ethyl-[2-(2-chloro-4-sulfamoylanilino)-2-oxoethyl]amino]acetic acid?

The canonical SMILES for 2-[2-[2-[2-[bis(carboxymethyl)amino]ethoxy]ethoxy]ethyl-[2-(2-chloro-4-sulfamoylanilino)-2-oxoethyl]amino]acetic acid is NS(=O)(=O)c1ccc(NC(=O)CN(CCOCCOCCN(CC(=O)O)CC(=O)O)CC(=O)O)c(Cl)c1.

What is the InChIKey of 2-[2-[2-[2-[bis(carboxymethyl)amino]ethoxy]ethoxy]ethyl-[2-(2-chloro-4-sulfamoylanilino)-2-oxoethyl]amino]acetic acid?

The InChIKey is AIWCQEIONROEPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29ClN4O11S/c21-15-9-14(37(22,33)34)1-2-16(15)23-17(26)10-24(11-18(27)28)3-5-35-7-8-36-6-4-25(12-19(29)30)13-20(31)32/h1-2,9H,3-8,10-13H2,(H,23,26)(H,27,28)(H,29,30)(H,31,32)(H2,22,33,34).

What are the key properties of 2-[2-[2-[2-[bis(carboxymethyl)amino]ethoxy]ethoxy]ethyl-[2-(2-chloro-4-sulfamoylanilino)-2-oxoethyl]amino]acetic acid?

2-[2-[2-[2-[bis(carboxymethyl)amino]ethoxy]ethoxy]ethyl-[2-(2-chloro-4-sulfamoylanilino)-2-oxoethyl]amino]acetic acid has a molecular weight of 568.99 g/mol, XLogP of -1.18, 19 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[2-[bis(carboxymethyl)amino]ethoxy]ethoxy]ethyl-[2-(2-chloro-4-sulfamoylanilino)-2-oxoethyl]amino]acetic acid is sourced from PubChem (CID 11082357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).