2-[2-(2-azidoethoxy)ethoxy]ethyl 3-[5-[(4-sulfamoylbenzoyl)amino]pentylcarbamoyl]benzenesulfonate

C25H34N6O9S2 — CID 25181340

IUPAC2-[2-(2-azidoethoxy)ethoxy]ethyl 3-[5-[(4-sulfamoylbenzoyl)amino]pentylcarbamoyl]benzenesulfonate
SMILES[N-]=[N+]=NCCOCCOCCOS(=O)(=O)c1cccc(C(=O)NCCCCCNC(=O)c2ccc(S(N)(=O)=O)cc2)c1
InChIInChI=1S/C25H34N6O9S2/c26-31-30-13-14-38-15-16-39-17-18-40-42(36,37)23-6-4-5-21(19-23)25(33)29-12-3-1-2-11-28-24(32)20-7-9-22(10-8-20)41(27,34)35/h4-10,19H,1-3,11-18H2,(H,28,32)(H,29,33)(H2,27,34,35)
InChIKeyCKRJDYJSSQEVRX-UHFFFAOYSA-N
MW626.71 g/mol
LogP1.71
Rot. Bonds20

About 2-[2-(2-azidoethoxy)ethoxy]ethyl 3-[5-[(4-sulfamoylbenzoyl)amino]pentylcarbamoyl]benzenesulfonate

2-[2-(2-azidoethoxy)ethoxy]ethyl 3-[5-[(4-sulfamoylbenzoyl)amino]pentylcarbamoyl]benzenesulfonate (PubChem CID 25181340) has the molecular formula C25H34N6O9S2 and a molecular weight of 626.71 g/mol. Its IUPAC name is 2-[2-(2-azidoethoxy)ethoxy]ethyl 3-[5-[(4-sulfamoylbenzoyl)amino]pentylcarbamoyl]benzenesulfonate.

Molecular Properties

Compound Name2-[2-(2-azidoethoxy)ethoxy]ethyl 3-[5-[(4-sulfamoylbenzoyl)amino]pentylcarbamoyl]benzenesulfonate
PubChem CID25181340
Molecular FormulaC25H34N6O9S2
Molecular Weight626.71 g/mol
Exact Mass626.18
IUPAC Name2-[2-(2-azidoethoxy)ethoxy]ethyl 3-[5-[(4-sulfamoylbenzoyl)amino]pentylcarbamoyl]benzenesulfonate
SMILES[N-]=[N+]=NCCOCCOCCOS(=O)(=O)c1cccc(C(=O)NCCCCCNC(=O)c2ccc(S(N)(=O)=O)cc2)c1
InChIInChI=1S/C25H34N6O9S2/c26-31-30-13-14-38-15-16-39-17-18-40-42(36,37)23-6-4-5-21(19-23)25(33)29-12-3-1-2-11-28-24(32)20-7-9-22(10-8-20)41(27,34)35/h4-10,19H,1-3,11-18H2,(H,28,32)(H,29,33)(H2,27,34,35)
InChIKeyCKRJDYJSSQEVRX-UHFFFAOYSA-N
XLogP1.71
TPSA228.95 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500626.71
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-azidoethoxy)ethoxy]ethyl 3-[5-[(4-sulfamoylbenzoyl)amino]pentylcarbamoyl]benzenesulfonate?
The IUPAC name of 2-[2-(2-azidoethoxy)ethoxy]ethyl 3-[5-[(4-sulfamoylbenzoyl)amino]pentylcarbamoyl]benzenesulfonate (CID 25181340) is 2-[2-(2-azidoethoxy)ethoxy]ethyl 3-[5-[(4-sulfamoylbenzoyl)amino]pentylcarbamoyl]benzenesulfonate.
What is the SMILES notation for 2-[2-(2-azidoethoxy)ethoxy]ethyl 3-[5-[(4-sulfamoylbenzoyl)amino]pentylcarbamoyl]benzenesulfonate?
The canonical SMILES for 2-[2-(2-azidoethoxy)ethoxy]ethyl 3-[5-[(4-sulfamoylbenzoyl)amino]pentylcarbamoyl]benzenesulfonate is [N-]=[N+]=NCCOCCOCCOS(=O)(=O)c1cccc(C(=O)NCCCCCNC(=O)c2ccc(S(N)(=O)=O)cc2)c1.
What is the InChIKey of 2-[2-(2-azidoethoxy)ethoxy]ethyl 3-[5-[(4-sulfamoylbenzoyl)amino]pentylcarbamoyl]benzenesulfonate?
The InChIKey is CKRJDYJSSQEVRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N6O9S2/c26-31-30-13-14-38-15-16-39-17-18-40-42(36,37)23-6-4-5-21(19-23)25(33)29-12-3-1-2-11-28-24(32)20-7-9-22(10-8-20)41(27,34)35/h4-10,19H,1-3,11-18H2,(H,28,32)(H,29,33)(H2,27,34,35).
What are the key properties of 2-[2-(2-azidoethoxy)ethoxy]ethyl 3-[5-[(4-sulfamoylbenzoyl)amino]pentylcarbamoyl]benzenesulfonate?
2-[2-(2-azidoethoxy)ethoxy]ethyl 3-[5-[(4-sulfamoylbenzoyl)amino]pentylcarbamoyl]benzenesulfonate has a molecular weight of 626.71 g/mol, XLogP of 1.71, 20 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-azidoethoxy)ethoxy]ethyl 3-[5-[(4-sulfamoylbenzoyl)amino]pentylcarbamoyl]benzenesulfonate is sourced from PubChem (CID 25181340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).