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

C16H23N3O5S — CID 9311200

IUPAC[(3R)-1-(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)piperidin-3-yl]methanol
SMILESO=[N+]([O-])c1cc(S(=O)(=O)N2CCCC2)ccc1N1CCC[C@@H](CO)C1
InChIInChI=1S/C16H23N3O5S/c20-12-13-4-3-7-17(11-13)15-6-5-14(10-16(15)19(21)22)25(23,24)18-8-1-2-9-18/h5-6,10,13,20H,1-4,7-9,11-12H2/t13-/m1/s1
InChIKeyVGWNWFYZQXTXPO-CYBMUJFWSA-N
MW369.44 g/mol
LogP1.59
Rot. Bonds5

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

[(3R)-1-(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)piperidin-3-yl]methanol (PubChem CID 9311200) has the molecular formula C16H23N3O5S and a molecular weight of 369.44 g/mol. Its IUPAC name is [(3R)-1-(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)piperidin-3-yl]methanol.

Molecular Properties

Compound Name[(3R)-1-(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)piperidin-3-yl]methanol
PubChem CID9311200
Molecular FormulaC16H23N3O5S
Molecular Weight369.44 g/mol
Exact Mass369.14
IUPAC Name[(3R)-1-(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)piperidin-3-yl]methanol
SMILESO=[N+]([O-])c1cc(S(=O)(=O)N2CCCC2)ccc1N1CCC[C@@H](CO)C1
InChIInChI=1S/C16H23N3O5S/c20-12-13-4-3-7-17(11-13)15-6-5-14(10-16(15)19(21)22)25(23,24)18-8-1-2-9-18/h5-6,10,13,20H,1-4,7-9,11-12H2/t13-/m1/s1
InChIKeyVGWNWFYZQXTXPO-CYBMUJFWSA-N
XLogP1.59
TPSA103.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.44
LogP ≤ 51.59
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

[(3S)-1-(2-nitro-4-piperidin-1-ylsulfonylphenyl)piperidin-3-yl]methanol
CID 9311191
[1-[4-(4-methylpiperazin-1-yl)sulfonyl-2-nitrophenyl]piperidin-3-yl]methanol
CID 42909709
[1-(2-nitro-4-piperidin-1-ylsulfonylphenyl)azetidin-3-yl]methanol
CID 75455060
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
4-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-N-(4-methylcyclohexyl)-3-nitrobenzenesulfonamide
CID 9311262
(3S)-3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-1-(2-nitro-4-piperidin-1-ylsulfonylphenyl)piperidine
CID 129419099
[(3R)-1-(2-nitrophenyl)piperidin-3-yl]methanol
CID 33291102
[4-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-3-nitrophenyl]-phenylmethanone
CID 9311225
1-methylsulfonyl-4-(2-nitro-4-piperidin-1-ylsulfonylphenyl)-1,4-diazepane
CID 24632022

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)piperidin-3-yl]methanol?
The IUPAC name of [(3R)-1-(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)piperidin-3-yl]methanol (CID 9311200) is [(3R)-1-(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)piperidin-3-yl]methanol.
What is the SMILES notation for [(3R)-1-(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)piperidin-3-yl]methanol?
The canonical SMILES for [(3R)-1-(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)piperidin-3-yl]methanol is O=[N+]([O-])c1cc(S(=O)(=O)N2CCCC2)ccc1N1CCC[C@@H](CO)C1.
What is the InChIKey of [(3R)-1-(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)piperidin-3-yl]methanol?
The InChIKey is VGWNWFYZQXTXPO-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H23N3O5S/c20-12-13-4-3-7-17(11-13)15-6-5-14(10-16(15)19(21)22)25(23,24)18-8-1-2-9-18/h5-6,10,13,20H,1-4,7-9,11-12H2/t13-/m1/s1.
What are the key properties of [(3R)-1-(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)piperidin-3-yl]methanol?
[(3R)-1-(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)piperidin-3-yl]methanol has a molecular weight of 369.44 g/mol, XLogP of 1.59, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)piperidin-3-yl]methanol is sourced from PubChem (CID 9311200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).