[1-[(6-nitro-3-pyridinyl)sulfonyl]azepan-2-yl]methanol

C12H17N3O5S — CID 116636739

IUPAC[1-[(6-nitro-3-pyridinyl)sulfonyl]azepan-2-yl]methanol
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)N2CCCCCC2CO)cn1
InChIInChI=1S/C12H17N3O5S/c16-9-10-4-2-1-3-7-14(10)21(19,20)11-5-6-12(13-8-11)15(17)18/h5-6,8,10,16H,1-4,7,9H2
InChIKeyPTKITPKPRPTESX-UHFFFAOYSA-N
MW315.35 g/mol
LogP0.92
Rot. Bonds4

About [1-[(6-nitro-3-pyridinyl)sulfonyl]azepan-2-yl]methanol

[1-[(6-nitro-3-pyridinyl)sulfonyl]azepan-2-yl]methanol (PubChem CID 116636739) has the molecular formula C12H17N3O5S and a molecular weight of 315.35 g/mol. Its IUPAC name is [1-[(6-nitro-3-pyridinyl)sulfonyl]azepan-2-yl]methanol.

Molecular Properties

Compound Name[1-[(6-nitro-3-pyridinyl)sulfonyl]azepan-2-yl]methanol
PubChem CID116636739
Molecular FormulaC12H17N3O5S
Molecular Weight315.35 g/mol
Exact Mass315.09
IUPAC Name[1-[(6-nitro-3-pyridinyl)sulfonyl]azepan-2-yl]methanol
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)N2CCCCCC2CO)cn1
InChIInChI=1S/C12H17N3O5S/c16-9-10-4-2-1-3-7-14(10)21(19,20)11-5-6-12(13-8-11)15(17)18/h5-6,8,10,16H,1-4,7,9H2
InChIKeyPTKITPKPRPTESX-UHFFFAOYSA-N
XLogP0.92
TPSA113.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 50.92
H-Bond Donors ≤ 51
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

5-[2-(hydroxymethyl)piperidin-1-yl]sulfonylpyridine-2-carbonitrile
CID 114613814
[1-[(6-chloro-3-pyridinyl)sulfonyl]pyrrolidin-2-yl]methanol
CID 61409885
[1-(4-bromophenyl)sulfonylazepan-2-yl]methanol
CID 116636618
5-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylpyridine-2-carbonitrile
CID 103833912
[1-(4-bromophenyl)sulfonylpiperidin-2-yl]methanol
CID 43574420
[1-(2-chloropyrimidin-5-yl)sulfonylpyrrolidin-2-yl]methanol
CID 61409927
[1-(4-fluoro-3-nitrophenyl)sulfonylpyrrolidin-2-yl]methanol
CID 61409282
[1-[[6-(propylamino)-3-pyridinyl]sulfonyl]pyrrolidin-2-yl]methanol
CID 62156705
[1-(2-amino-5-nitrophenyl)sulfonylpiperidin-2-yl]methanol
CID 62153620
2-ethyl-1-(4-nitrophenyl)sulfonylpiperidine
CID 2787058
[1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperidin-2-yl]methanol
CID 43574439
[1-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperidin-2-yl]methanol
CID 43574426

Frequently Asked Questions

What is the IUPAC name of [1-[(6-nitro-3-pyridinyl)sulfonyl]azepan-2-yl]methanol?
The IUPAC name of [1-[(6-nitro-3-pyridinyl)sulfonyl]azepan-2-yl]methanol (CID 116636739) is [1-[(6-nitro-3-pyridinyl)sulfonyl]azepan-2-yl]methanol.
What is the SMILES notation for [1-[(6-nitro-3-pyridinyl)sulfonyl]azepan-2-yl]methanol?
The canonical SMILES for [1-[(6-nitro-3-pyridinyl)sulfonyl]azepan-2-yl]methanol is O=[N+]([O-])c1ccc(S(=O)(=O)N2CCCCCC2CO)cn1.
What is the InChIKey of [1-[(6-nitro-3-pyridinyl)sulfonyl]azepan-2-yl]methanol?
The InChIKey is PTKITPKPRPTESX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O5S/c16-9-10-4-2-1-3-7-14(10)21(19,20)11-5-6-12(13-8-11)15(17)18/h5-6,8,10,16H,1-4,7,9H2.
What are the key properties of [1-[(6-nitro-3-pyridinyl)sulfonyl]azepan-2-yl]methanol?
[1-[(6-nitro-3-pyridinyl)sulfonyl]azepan-2-yl]methanol has a molecular weight of 315.35 g/mol, XLogP of 0.92, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(6-nitro-3-pyridinyl)sulfonyl]azepan-2-yl]methanol is sourced from PubChem (CID 116636739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).