sodium 2-chloro-5-(1,2,3,4-tetrahydroquinoxaline-6-carbonylcarbamoylamino)benzoate

C17H14ClN4NaO4 — CID 23703076

IUPACsodium 2-chloro-5-(1,2,3,4-tetrahydroquinoxaline-6-carbonylcarbamoylamino)benzoate
SMILESO=C(NC(=O)c1ccc2c(c1)NCCN2)Nc1ccc(Cl)c(C(=O)[O-])c1.[Na+]
InChIInChI=1S/C17H15ClN4O4.Na/c18-12-3-2-10(8-11(12)16(24)25)21-17(26)22-15(23)9-1-4-13-14(7-9)20-6-5-19-13;/h1-4,7-8,19-20H,5-6H2,(H,24,25)(H2,21,22,23,26);/q;+1/p-1
InChIKeyLPHVTAQSKJVZNY-UHFFFAOYSA-M
MW396.77 g/mol
LogP-1.49
Rot. Bonds3

About sodium 2-chloro-5-(1,2,3,4-tetrahydroquinoxaline-6-carbonylcarbamoylamino)benzoate

sodium 2-chloro-5-(1,2,3,4-tetrahydroquinoxaline-6-carbonylcarbamoylamino)benzoate (PubChem CID 23703076) has the molecular formula C17H14ClN4NaO4 and a molecular weight of 396.77 g/mol. Its IUPAC name is sodium 2-chloro-5-(1,2,3,4-tetrahydroquinoxaline-6-carbonylcarbamoylamino)benzoate.

Molecular Properties

Compound Namesodium 2-chloro-5-(1,2,3,4-tetrahydroquinoxaline-6-carbonylcarbamoylamino)benzoate
PubChem CID23703076
Molecular FormulaC17H14ClN4NaO4
Molecular Weight396.77 g/mol
Exact Mass396.06
IUPAC Namesodium 2-chloro-5-(1,2,3,4-tetrahydroquinoxaline-6-carbonylcarbamoylamino)benzoate
SMILESO=C(NC(=O)c1ccc2c(c1)NCCN2)Nc1ccc(Cl)c(C(=O)[O-])c1.[Na+]
InChIInChI=1S/C17H15ClN4O4.Na/c18-12-3-2-10(8-11(12)16(24)25)21-17(26)22-15(23)9-1-4-13-14(7-9)20-6-5-19-13;/h1-4,7-8,19-20H,5-6H2,(H,24,25)(H2,21,22,23,26);/q;+1/p-1
InChIKeyLPHVTAQSKJVZNY-UHFFFAOYSA-M
XLogP-1.49
TPSA122.39 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.77
LogP ≤ 5-1.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of sodium 2-chloro-5-(1,2,3,4-tetrahydroquinoxaline-6-carbonylcarbamoylamino)benzoate?
The IUPAC name of sodium 2-chloro-5-(1,2,3,4-tetrahydroquinoxaline-6-carbonylcarbamoylamino)benzoate (CID 23703076) is sodium 2-chloro-5-(1,2,3,4-tetrahydroquinoxaline-6-carbonylcarbamoylamino)benzoate.
What is the SMILES notation for sodium 2-chloro-5-(1,2,3,4-tetrahydroquinoxaline-6-carbonylcarbamoylamino)benzoate?
The canonical SMILES for sodium 2-chloro-5-(1,2,3,4-tetrahydroquinoxaline-6-carbonylcarbamoylamino)benzoate is O=C(NC(=O)c1ccc2c(c1)NCCN2)Nc1ccc(Cl)c(C(=O)[O-])c1.[Na+].
What is the InChIKey of sodium 2-chloro-5-(1,2,3,4-tetrahydroquinoxaline-6-carbonylcarbamoylamino)benzoate?
The InChIKey is LPHVTAQSKJVZNY-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H15ClN4O4.Na/c18-12-3-2-10(8-11(12)16(24)25)21-17(26)22-15(23)9-1-4-13-14(7-9)20-6-5-19-13;/h1-4,7-8,19-20H,5-6H2,(H,24,25)(H2,21,22,23,26);/q;+1/p-1.
What are the key properties of sodium 2-chloro-5-(1,2,3,4-tetrahydroquinoxaline-6-carbonylcarbamoylamino)benzoate?
sodium 2-chloro-5-(1,2,3,4-tetrahydroquinoxaline-6-carbonylcarbamoylamino)benzoate has a molecular weight of 396.77 g/mol, XLogP of -1.49, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-chloro-5-(1,2,3,4-tetrahydroquinoxaline-6-carbonylcarbamoylamino)benzoate is sourced from PubChem (CID 23703076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).