[(3S)-1-(2-nitro-4-piperidin-1-ylsulfonylphenyl)piperidin-3-yl]methanol

C17H25N3O5S — CID 9311191

IUPAC[(3S)-1-(2-nitro-4-piperidin-1-ylsulfonylphenyl)piperidin-3-yl]methanol
SMILESO=[N+]([O-])c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCC[C@H](CO)C1
InChIInChI=1S/C17H25N3O5S/c21-13-14-5-4-8-18(12-14)16-7-6-15(11-17(16)20(22)23)26(24,25)19-9-2-1-3-10-19/h6-7,11,14,21H,1-5,8-10,12-13H2/t14-/m0/s1
InChIKeyGKRMANJKYPUSHG-AWEZNQCLSA-N
MW383.47 g/mol
LogP1.98
Rot. Bonds5

About [(3S)-1-(2-nitro-4-piperidin-1-ylsulfonylphenyl)piperidin-3-yl]methanol

[(3S)-1-(2-nitro-4-piperidin-1-ylsulfonylphenyl)piperidin-3-yl]methanol (PubChem CID 9311191) has the molecular formula C17H25N3O5S and a molecular weight of 383.47 g/mol. Its IUPAC name is [(3S)-1-(2-nitro-4-piperidin-1-ylsulfonylphenyl)piperidin-3-yl]methanol.

Molecular Properties

Compound Name[(3S)-1-(2-nitro-4-piperidin-1-ylsulfonylphenyl)piperidin-3-yl]methanol
PubChem CID9311191
Molecular FormulaC17H25N3O5S
Molecular Weight383.47 g/mol
Exact Mass383.15
IUPAC Name[(3S)-1-(2-nitro-4-piperidin-1-ylsulfonylphenyl)piperidin-3-yl]methanol
SMILESO=[N+]([O-])c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCC[C@H](CO)C1
InChIInChI=1S/C17H25N3O5S/c21-13-14-5-4-8-18(12-14)16-7-6-15(11-17(16)20(22)23)26(24,25)19-9-2-1-3-10-19/h6-7,11,14,21H,1-5,8-10,12-13H2/t14-/m0/s1
InChIKeyGKRMANJKYPUSHG-AWEZNQCLSA-N
XLogP1.98
TPSA103.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 51.98
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

[(3R)-1-(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)piperidin-3-yl]methanol
CID 9311200
[1-(2-nitro-4-piperidin-1-ylsulfonylphenyl)azetidin-3-yl]methanol
CID 75455060
[1-[4-(4-methylpiperazin-1-yl)sulfonyl-2-nitrophenyl]piperidin-3-yl]methanol
CID 42909709
1-[4-(azepan-1-ylsulfonyl)-2-nitrophenyl]piperidin-3-ol
CID 18074908
N,N-diethyl-4-[(3R)-3-(hydroxymethyl)piperidin-1-yl]-3-nitrobenzenesulfonamide
CID 9311198
4-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-3-nitro-N-propan-2-ylbenzenesulfonamide
CID 9311264
[1-(4-methyl-3-nitrophenyl)sulfonylpiperidin-3-yl]methanol
CID 3325667
(3S)-3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-1-(2-nitro-4-piperidin-1-ylsulfonylphenyl)piperidine
CID 129419099
4-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-N-(4-methylcyclohexyl)-3-nitrobenzenesulfonamide
CID 9311262
[(3R)-1-(2-nitrophenyl)piperidin-3-yl]methanol
CID 33291102
1-methylsulfonyl-4-(2-nitro-4-piperidin-1-ylsulfonylphenyl)-1,4-diazepane
CID 24632022
[4-[4-(azepan-1-ylsulfonyl)-2-nitrophenyl]piperazin-1-yl]-pyrrolidin-1-ylmethanone
CID 16590084

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-(2-nitro-4-piperidin-1-ylsulfonylphenyl)piperidin-3-yl]methanol?
The IUPAC name of [(3S)-1-(2-nitro-4-piperidin-1-ylsulfonylphenyl)piperidin-3-yl]methanol (CID 9311191) is [(3S)-1-(2-nitro-4-piperidin-1-ylsulfonylphenyl)piperidin-3-yl]methanol.
What is the SMILES notation for [(3S)-1-(2-nitro-4-piperidin-1-ylsulfonylphenyl)piperidin-3-yl]methanol?
The canonical SMILES for [(3S)-1-(2-nitro-4-piperidin-1-ylsulfonylphenyl)piperidin-3-yl]methanol is O=[N+]([O-])c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCC[C@H](CO)C1.
What is the InChIKey of [(3S)-1-(2-nitro-4-piperidin-1-ylsulfonylphenyl)piperidin-3-yl]methanol?
The InChIKey is GKRMANJKYPUSHG-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H25N3O5S/c21-13-14-5-4-8-18(12-14)16-7-6-15(11-17(16)20(22)23)26(24,25)19-9-2-1-3-10-19/h6-7,11,14,21H,1-5,8-10,12-13H2/t14-/m0/s1.
What are the key properties of [(3S)-1-(2-nitro-4-piperidin-1-ylsulfonylphenyl)piperidin-3-yl]methanol?
[(3S)-1-(2-nitro-4-piperidin-1-ylsulfonylphenyl)piperidin-3-yl]methanol has a molecular weight of 383.47 g/mol, XLogP of 1.98, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-(2-nitro-4-piperidin-1-ylsulfonylphenyl)piperidin-3-yl]methanol is sourced from PubChem (CID 9311191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).