2-cyclopropyl-6-[[(2-methyl-4-nitrophenyl)sulfonylamino]methyl]pyridine-3-carboxylic acid

C17H17N3O6S — CID 138044020

IUPAC2-cyclopropyl-6-[[(2-methyl-4-nitrophenyl)sulfonylamino]methyl]pyridine-3-carboxylic acid
SMILESCc1cc([N+](=O)[O-])ccc1S(=O)(=O)NCc1ccc(C(=O)O)c(C2CC2)n1
InChIInChI=1S/C17H17N3O6S/c1-10-8-13(20(23)24)5-7-15(10)27(25,26)18-9-12-4-6-14(17(21)22)16(19-12)11-2-3-11/h4-8,11,18H,2-3,9H2,1H3,(H,21,22)
InChIKeyRBCHVIVWJKUEBX-UHFFFAOYSA-N
MW391.41 g/mol
LogP2.35
Rot. Bonds7

About 2-cyclopropyl-6-[[(2-methyl-4-nitrophenyl)sulfonylamino]methyl]pyridine-3-carboxylic acid

2-cyclopropyl-6-[[(2-methyl-4-nitrophenyl)sulfonylamino]methyl]pyridine-3-carboxylic acid (PubChem CID 138044020) has the molecular formula C17H17N3O6S and a molecular weight of 391.41 g/mol. Its IUPAC name is 2-cyclopropyl-6-[[(2-methyl-4-nitrophenyl)sulfonylamino]methyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-cyclopropyl-6-[[(2-methyl-4-nitrophenyl)sulfonylamino]methyl]pyridine-3-carboxylic acid
PubChem CID138044020
Molecular FormulaC17H17N3O6S
Molecular Weight391.41 g/mol
Exact Mass391.08
IUPAC Name2-cyclopropyl-6-[[(2-methyl-4-nitrophenyl)sulfonylamino]methyl]pyridine-3-carboxylic acid
SMILESCc1cc([N+](=O)[O-])ccc1S(=O)(=O)NCc1ccc(C(=O)O)c(C2CC2)n1
InChIInChI=1S/C17H17N3O6S/c1-10-8-13(20(23)24)5-7-15(10)27(25,26)18-9-12-4-6-14(17(21)22)16(19-12)11-2-3-11/h4-8,11,18H,2-3,9H2,1H3,(H,21,22)
InChIKeyRBCHVIVWJKUEBX-UHFFFAOYSA-N
XLogP2.35
TPSA139.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.41
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-6-[[(2-methyl-4-nitrophenyl)sulfonylamino]methyl]pyridine-3-carboxylic acid?
The IUPAC name of 2-cyclopropyl-6-[[(2-methyl-4-nitrophenyl)sulfonylamino]methyl]pyridine-3-carboxylic acid (CID 138044020) is 2-cyclopropyl-6-[[(2-methyl-4-nitrophenyl)sulfonylamino]methyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-cyclopropyl-6-[[(2-methyl-4-nitrophenyl)sulfonylamino]methyl]pyridine-3-carboxylic acid?
The canonical SMILES for 2-cyclopropyl-6-[[(2-methyl-4-nitrophenyl)sulfonylamino]methyl]pyridine-3-carboxylic acid is Cc1cc([N+](=O)[O-])ccc1S(=O)(=O)NCc1ccc(C(=O)O)c(C2CC2)n1.
What is the InChIKey of 2-cyclopropyl-6-[[(2-methyl-4-nitrophenyl)sulfonylamino]methyl]pyridine-3-carboxylic acid?
The InChIKey is RBCHVIVWJKUEBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O6S/c1-10-8-13(20(23)24)5-7-15(10)27(25,26)18-9-12-4-6-14(17(21)22)16(19-12)11-2-3-11/h4-8,11,18H,2-3,9H2,1H3,(H,21,22).
What are the key properties of 2-cyclopropyl-6-[[(2-methyl-4-nitrophenyl)sulfonylamino]methyl]pyridine-3-carboxylic acid?
2-cyclopropyl-6-[[(2-methyl-4-nitrophenyl)sulfonylamino]methyl]pyridine-3-carboxylic acid has a molecular weight of 391.41 g/mol, XLogP of 2.35, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-6-[[(2-methyl-4-nitrophenyl)sulfonylamino]methyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 138044020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).