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

C15H21N3O5S — CID 75455060

IUPAC[1-(2-nitro-4-piperidin-1-ylsulfonylphenyl)azetidin-3-yl]methanol
SMILESO=[N+]([O-])c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CC(CO)C1
InChIInChI=1S/C15H21N3O5S/c19-11-12-9-16(10-12)14-5-4-13(8-15(14)18(20)21)24(22,23)17-6-2-1-3-7-17/h4-5,8,12,19H,1-3,6-7,9-11H2
InChIKeyNEHGKPXCPWNEJU-UHFFFAOYSA-N
MW355.42 g/mol
LogP1.20
Rot. Bonds5

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

[1-(2-nitro-4-piperidin-1-ylsulfonylphenyl)azetidin-3-yl]methanol (PubChem CID 75455060) has the molecular formula C15H21N3O5S and a molecular weight of 355.42 g/mol. Its IUPAC name is [1-(2-nitro-4-piperidin-1-ylsulfonylphenyl)azetidin-3-yl]methanol.

Molecular Properties

Compound Name[1-(2-nitro-4-piperidin-1-ylsulfonylphenyl)azetidin-3-yl]methanol
PubChem CID75455060
Molecular FormulaC15H21N3O5S
Molecular Weight355.42 g/mol
Exact Mass355.12
IUPAC Name[1-(2-nitro-4-piperidin-1-ylsulfonylphenyl)azetidin-3-yl]methanol
SMILESO=[N+]([O-])c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CC(CO)C1
InChIInChI=1S/C15H21N3O5S/c19-11-12-9-16(10-12)14-5-4-13(8-15(14)18(20)21)24(22,23)17-6-2-1-3-7-17/h4-5,8,12,19H,1-3,6-7,9-11H2
InChIKeyNEHGKPXCPWNEJU-UHFFFAOYSA-N
XLogP1.20
TPSA103.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 51.20
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
[(3R)-1-(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)piperidin-3-yl]methanol
CID 9311200
[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
(2R,6R)-2,6-dimethyl-4-(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)morpholine
CID 8933248
[4-[4-(azepan-1-ylsulfonyl)-2-nitrophenyl]piperazin-1-yl]-pyrrolidin-1-ylmethanone
CID 16590084
1-(2-nitro-4-piperidin-1-ylsulfonylphenyl)-4-propylpiperazine
CID 4822749
1-methylsulfonyl-4-(2-nitro-4-piperidin-1-ylsulfonylphenyl)-1,4-diazepane
CID 24632022
ethyl 4-[4-(azepan-1-ylsulfonyl)-2-nitrophenyl]piperazine-1-carboxylate
CID 4796538
[1-(4-methylsulfonyl-2-nitrophenyl)piperidin-4-yl]methanol
CID 60504621
N-[1-(2-nitro-4-piperidin-1-ylsulfonylphenyl)piperidin-4-yl]methanesulfonamide
CID 41332412
1-[4-[4-(azepan-1-ylsulfonyl)-2-nitrophenyl]piperazin-1-yl]-3-methylbutan-1-one
CID 24661902

Frequently Asked Questions

What is the IUPAC name of [1-(2-nitro-4-piperidin-1-ylsulfonylphenyl)azetidin-3-yl]methanol?
The IUPAC name of [1-(2-nitro-4-piperidin-1-ylsulfonylphenyl)azetidin-3-yl]methanol (CID 75455060) is [1-(2-nitro-4-piperidin-1-ylsulfonylphenyl)azetidin-3-yl]methanol.
What is the SMILES notation for [1-(2-nitro-4-piperidin-1-ylsulfonylphenyl)azetidin-3-yl]methanol?
The canonical SMILES for [1-(2-nitro-4-piperidin-1-ylsulfonylphenyl)azetidin-3-yl]methanol is O=[N+]([O-])c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CC(CO)C1.
What is the InChIKey of [1-(2-nitro-4-piperidin-1-ylsulfonylphenyl)azetidin-3-yl]methanol?
The InChIKey is NEHGKPXCPWNEJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O5S/c19-11-12-9-16(10-12)14-5-4-13(8-15(14)18(20)21)24(22,23)17-6-2-1-3-7-17/h4-5,8,12,19H,1-3,6-7,9-11H2.
What are the key properties of [1-(2-nitro-4-piperidin-1-ylsulfonylphenyl)azetidin-3-yl]methanol?
[1-(2-nitro-4-piperidin-1-ylsulfonylphenyl)azetidin-3-yl]methanol has a molecular weight of 355.42 g/mol, XLogP of 1.20, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-nitro-4-piperidin-1-ylsulfonylphenyl)azetidin-3-yl]methanol is sourced from PubChem (CID 75455060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).