2-[[2-(4-nitroimidazol-1-yl)acetyl]amino]ethyl 4-methylbenzenesulfonate

C14H16N4O6S — CID 90071710

IUPAC2-[[2-(4-nitroimidazol-1-yl)acetyl]amino]ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCNC(=O)Cn2cnc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C14H16N4O6S/c1-11-2-4-12(5-3-11)25(22,23)24-7-6-15-14(19)9-17-8-13(16-10-17)18(20)21/h2-5,8,10H,6-7,9H2,1H3,(H,15,19)
InChIKeyBJSPBCPRJNHTHV-UHFFFAOYSA-N
MW368.37 g/mol
LogP0.62
Rot. Bonds8

About 2-[[2-(4-nitroimidazol-1-yl)acetyl]amino]ethyl 4-methylbenzenesulfonate

2-[[2-(4-nitroimidazol-1-yl)acetyl]amino]ethyl 4-methylbenzenesulfonate (PubChem CID 90071710) has the molecular formula C14H16N4O6S and a molecular weight of 368.37 g/mol. Its IUPAC name is 2-[[2-(4-nitroimidazol-1-yl)acetyl]amino]ethyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name2-[[2-(4-nitroimidazol-1-yl)acetyl]amino]ethyl 4-methylbenzenesulfonate
PubChem CID90071710
Molecular FormulaC14H16N4O6S
Molecular Weight368.37 g/mol
Exact Mass368.08
IUPAC Name2-[[2-(4-nitroimidazol-1-yl)acetyl]amino]ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCNC(=O)Cn2cnc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C14H16N4O6S/c1-11-2-4-12(5-3-11)25(22,23)24-7-6-15-14(19)9-17-8-13(16-10-17)18(20)21/h2-5,8,10H,6-7,9H2,1H3,(H,15,19)
InChIKeyBJSPBCPRJNHTHV-UHFFFAOYSA-N
XLogP0.62
TPSA133.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.37
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-nitroimidazol-1-yl)acetyl]amino]ethyl 4-methylbenzenesulfonate?
The IUPAC name of 2-[[2-(4-nitroimidazol-1-yl)acetyl]amino]ethyl 4-methylbenzenesulfonate (CID 90071710) is 2-[[2-(4-nitroimidazol-1-yl)acetyl]amino]ethyl 4-methylbenzenesulfonate.
What is the SMILES notation for 2-[[2-(4-nitroimidazol-1-yl)acetyl]amino]ethyl 4-methylbenzenesulfonate?
The canonical SMILES for 2-[[2-(4-nitroimidazol-1-yl)acetyl]amino]ethyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCNC(=O)Cn2cnc([N+](=O)[O-])c2)cc1.
What is the InChIKey of 2-[[2-(4-nitroimidazol-1-yl)acetyl]amino]ethyl 4-methylbenzenesulfonate?
The InChIKey is BJSPBCPRJNHTHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O6S/c1-11-2-4-12(5-3-11)25(22,23)24-7-6-15-14(19)9-17-8-13(16-10-17)18(20)21/h2-5,8,10H,6-7,9H2,1H3,(H,15,19).
What are the key properties of 2-[[2-(4-nitroimidazol-1-yl)acetyl]amino]ethyl 4-methylbenzenesulfonate?
2-[[2-(4-nitroimidazol-1-yl)acetyl]amino]ethyl 4-methylbenzenesulfonate has a molecular weight of 368.37 g/mol, XLogP of 0.62, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-nitroimidazol-1-yl)acetyl]amino]ethyl 4-methylbenzenesulfonate is sourced from PubChem (CID 90071710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).