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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Related Compounds

methyl 2-cyclopropyl-6-[(2-methyl-6-nitroanilino)methyl]pyridine-3-carboxylate
CID 133460163
2-methyl-N-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-4-nitrobenzenesulfonamide
CID 121121781
N-[(1-hydroxycyclobutyl)methyl]-2-methyl-4-nitrobenzenesulfonamide
CID 115753946
2-methyl-N-[2-(methylamino)ethyl]-4-nitrobenzenesulfonamide;hydrochloride
CID 119973287
N,2-dimethyl-4-nitrobenzenesulfonamide
CID 37477651
2-methyl-N-[(5-methyl-2-pyridinyl)methyl]-5-nitrobenzenesulfonamide
CID 162727235
methyl 6-[[(3-chloro-5-nitro-2-pyridinyl)amino]methyl]-2-cyclopropylpyridine-3-carboxylate
CID 133460264
N-[(1R,2S)-2-(hydroxymethyl)-2-methylcyclopentyl]-2-methyl-4-nitrobenzenesulfonamide
CID 97003937
N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-2-methyl-4-nitrobenzenesulfonamide;hydrochloride
CID 120723855
2,2-dimethyl-N-(2-methyl-4-nitrophenyl)sulfonylpropanamide
CID 47295985
N-hexyl-2-methyl-4-nitrobenzenesulfonamide
CID 37477665
2-methyl-4-nitro-N-(2-piperazin-1-ylethyl)benzenesulfonamide;dihydrochloride
CID 119966622

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).