sodium 3-[(4-tert-butylbenzoyl)amino]-5-chloropyridine-2-carboxylate

C17H16ClN2NaO3 — CID 162643752

IUPACsodium 3-[(4-tert-butylbenzoyl)amino]-5-chloropyridine-2-carboxylate
SMILESCC(C)(C)c1ccc(C(=O)Nc2cc(Cl)cnc2C(=O)[O-])cc1.[Na+]
InChIInChI=1S/C17H17ClN2O3.Na/c1-17(2,3)11-6-4-10(5-7-11)15(21)20-13-8-12(18)9-19-14(13)16(22)23;/h4-9H,1-3H3,(H,20,21)(H,22,23);/q;+1/p-1
InChIKeyRKFRGEIMBWTTMM-UHFFFAOYSA-M
MW354.77 g/mol
LogP-0.35
Rot. Bonds3

About sodium 3-[(4-tert-butylbenzoyl)amino]-5-chloropyridine-2-carboxylate

sodium 3-[(4-tert-butylbenzoyl)amino]-5-chloropyridine-2-carboxylate (PubChem CID 162643752) has the molecular formula C17H16ClN2NaO3 and a molecular weight of 354.77 g/mol. Its IUPAC name is sodium 3-[(4-tert-butylbenzoyl)amino]-5-chloropyridine-2-carboxylate.

Molecular Properties

Compound Namesodium 3-[(4-tert-butylbenzoyl)amino]-5-chloropyridine-2-carboxylate
PubChem CID162643752
Molecular FormulaC17H16ClN2NaO3
Molecular Weight354.77 g/mol
Exact Mass354.07
IUPAC Namesodium 3-[(4-tert-butylbenzoyl)amino]-5-chloropyridine-2-carboxylate
SMILESCC(C)(C)c1ccc(C(=O)Nc2cc(Cl)cnc2C(=O)[O-])cc1.[Na+]
InChIInChI=1S/C17H17ClN2O3.Na/c1-17(2,3)11-6-4-10(5-7-11)15(21)20-13-8-12(18)9-19-14(13)16(22)23;/h4-9H,1-3H3,(H,20,21)(H,22,23);/q;+1/p-1
InChIKeyRKFRGEIMBWTTMM-UHFFFAOYSA-M
XLogP-0.35
TPSA82.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.77
LogP ≤ 5-0.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of sodium 3-[(4-tert-butylbenzoyl)amino]-5-chloropyridine-2-carboxylate?
The IUPAC name of sodium 3-[(4-tert-butylbenzoyl)amino]-5-chloropyridine-2-carboxylate (CID 162643752) is sodium 3-[(4-tert-butylbenzoyl)amino]-5-chloropyridine-2-carboxylate.
What is the SMILES notation for sodium 3-[(4-tert-butylbenzoyl)amino]-5-chloropyridine-2-carboxylate?
The canonical SMILES for sodium 3-[(4-tert-butylbenzoyl)amino]-5-chloropyridine-2-carboxylate is CC(C)(C)c1ccc(C(=O)Nc2cc(Cl)cnc2C(=O)[O-])cc1.[Na+].
What is the InChIKey of sodium 3-[(4-tert-butylbenzoyl)amino]-5-chloropyridine-2-carboxylate?
The InChIKey is RKFRGEIMBWTTMM-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H17ClN2O3.Na/c1-17(2,3)11-6-4-10(5-7-11)15(21)20-13-8-12(18)9-19-14(13)16(22)23;/h4-9H,1-3H3,(H,20,21)(H,22,23);/q;+1/p-1.
What are the key properties of sodium 3-[(4-tert-butylbenzoyl)amino]-5-chloropyridine-2-carboxylate?
sodium 3-[(4-tert-butylbenzoyl)amino]-5-chloropyridine-2-carboxylate has a molecular weight of 354.77 g/mol, XLogP of -0.35, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-[(4-tert-butylbenzoyl)amino]-5-chloropyridine-2-carboxylate is sourced from PubChem (CID 162643752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).