6-[[4-(hydroxymethyl)cyclohexyl]methylamino]-5-nitropyridine-3-sulfonamide

C13H20N4O5S — CID 168730201

IUPAC6-[[4-(hydroxymethyl)cyclohexyl]methylamino]-5-nitropyridine-3-sulfonamide
SMILESNS(=O)(=O)c1cnc(NCC2CCC(CO)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H20N4O5S/c14-23(21,22)11-5-12(17(19)20)13(16-7-11)15-6-9-1-3-10(8-18)4-2-9/h5,7,9-10,18H,1-4,6,8H2,(H,15,16)(H2,14,21,22)
InChIKeyVMEZHUQGOTYFEV-UHFFFAOYSA-N
MW344.39 g/mol
LogP0.85
Rot. Bonds6

About 6-[[4-(hydroxymethyl)cyclohexyl]methylamino]-5-nitropyridine-3-sulfonamide

6-[[4-(hydroxymethyl)cyclohexyl]methylamino]-5-nitropyridine-3-sulfonamide (PubChem CID 168730201) has the molecular formula C13H20N4O5S and a molecular weight of 344.39 g/mol. Its IUPAC name is 6-[[4-(hydroxymethyl)cyclohexyl]methylamino]-5-nitropyridine-3-sulfonamide.

Molecular Properties

Compound Name6-[[4-(hydroxymethyl)cyclohexyl]methylamino]-5-nitropyridine-3-sulfonamide
PubChem CID168730201
Molecular FormulaC13H20N4O5S
Molecular Weight344.39 g/mol
Exact Mass344.12
IUPAC Name6-[[4-(hydroxymethyl)cyclohexyl]methylamino]-5-nitropyridine-3-sulfonamide
SMILESNS(=O)(=O)c1cnc(NCC2CCC(CO)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H20N4O5S/c14-23(21,22)11-5-12(17(19)20)13(16-7-11)15-6-9-1-3-10(8-18)4-2-9/h5,7,9-10,18H,1-4,6,8H2,(H,15,16)(H2,14,21,22)
InChIKeyVMEZHUQGOTYFEV-UHFFFAOYSA-N
XLogP0.85
TPSA148.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.39
LogP ≤ 50.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 6-[[4-(hydroxymethyl)cyclohexyl]methylamino]-5-nitropyridine-3-sulfonamide?
The IUPAC name of 6-[[4-(hydroxymethyl)cyclohexyl]methylamino]-5-nitropyridine-3-sulfonamide (CID 168730201) is 6-[[4-(hydroxymethyl)cyclohexyl]methylamino]-5-nitropyridine-3-sulfonamide.
What is the SMILES notation for 6-[[4-(hydroxymethyl)cyclohexyl]methylamino]-5-nitropyridine-3-sulfonamide?
The canonical SMILES for 6-[[4-(hydroxymethyl)cyclohexyl]methylamino]-5-nitropyridine-3-sulfonamide is NS(=O)(=O)c1cnc(NCC2CCC(CO)CC2)c([N+](=O)[O-])c1.
What is the InChIKey of 6-[[4-(hydroxymethyl)cyclohexyl]methylamino]-5-nitropyridine-3-sulfonamide?
The InChIKey is VMEZHUQGOTYFEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O5S/c14-23(21,22)11-5-12(17(19)20)13(16-7-11)15-6-9-1-3-10(8-18)4-2-9/h5,7,9-10,18H,1-4,6,8H2,(H,15,16)(H2,14,21,22).
What are the key properties of 6-[[4-(hydroxymethyl)cyclohexyl]methylamino]-5-nitropyridine-3-sulfonamide?
6-[[4-(hydroxymethyl)cyclohexyl]methylamino]-5-nitropyridine-3-sulfonamide has a molecular weight of 344.39 g/mol, XLogP of 0.85, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-(hydroxymethyl)cyclohexyl]methylamino]-5-nitropyridine-3-sulfonamide is sourced from PubChem (CID 168730201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).