4-[1-(4-methylsulfonyl-2-nitrophenyl)piperidin-4-yl]phenol

C18H20N2O5S — CID 36730015

IUPAC4-[1-(4-methylsulfonyl-2-nitrophenyl)piperidin-4-yl]phenol
SMILESCS(=O)(=O)c1ccc(N2CCC(c3ccc(O)cc3)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H20N2O5S/c1-26(24,25)16-6-7-17(18(12-16)20(22)23)19-10-8-14(9-11-19)13-2-4-15(21)5-3-13/h2-7,12,14,21H,8-11H2,1H3
InChIKeyKIZLISFQHDPYNI-UHFFFAOYSA-N
MW376.43 g/mol
LogP3.09
Rot. Bonds4

About 4-[1-(4-methylsulfonyl-2-nitrophenyl)piperidin-4-yl]phenol

4-[1-(4-methylsulfonyl-2-nitrophenyl)piperidin-4-yl]phenol (PubChem CID 36730015) has the molecular formula C18H20N2O5S and a molecular weight of 376.43 g/mol. Its IUPAC name is 4-[1-(4-methylsulfonyl-2-nitrophenyl)piperidin-4-yl]phenol.

Molecular Properties

Compound Name4-[1-(4-methylsulfonyl-2-nitrophenyl)piperidin-4-yl]phenol
PubChem CID36730015
Molecular FormulaC18H20N2O5S
Molecular Weight376.43 g/mol
Exact Mass376.11
IUPAC Name4-[1-(4-methylsulfonyl-2-nitrophenyl)piperidin-4-yl]phenol
SMILESCS(=O)(=O)c1ccc(N2CCC(c3ccc(O)cc3)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H20N2O5S/c1-26(24,25)16-6-7-17(18(12-16)20(22)23)19-10-8-14(9-11-19)13-2-4-15(21)5-3-13/h2-7,12,14,21H,8-11H2,1H3
InChIKeyKIZLISFQHDPYNI-UHFFFAOYSA-N
XLogP3.09
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.43
LogP ≤ 53.09
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

1-(4-methylsulfonyl-2-nitrophenyl)-4-phenylazepane
CID 133286645
1-[4-[4-(4-hydroxyphenyl)piperidin-1-yl]-3-nitrophenyl]ethanone
CID 36730016
[1-(4-methylsulfonyl-2-nitrophenyl)piperidin-4-yl]methanol
CID 60504621
4-(3-methoxyphenyl)-1-(4-methylsulfonyl-2-nitrophenyl)piperidine
CID 133279380
1-methyl-4-(4-methylsulfonyl-2-nitrophenyl)piperazine
CID 2894867
1-(4-methylsulfonyl-2-nitrophenyl)piperazine
CID 4599085
1-(4-methylsulfonyl-2-nitrophenyl)piperidin-4-one
CID 43386168
3-[1-(4-methylsulfonyl-2-nitrophenyl)piperidin-4-yl]-1H-indole
CID 134045206
2-[5-[1-(4-methylsulfonyl-2-nitrophenyl)piperidin-4-yl]pyrazol-1-yl]ethanol
CID 133280155
1-methyl-4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-ium
CID 7106131
(1-aminocyclopropyl)-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]methanone
CID 119692076
N-(2-hydroxyphenyl)-1-(4-methylsulfonyl-2-nitrophenyl)piperidine-4-carboxamide
CID 25360970

Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-methylsulfonyl-2-nitrophenyl)piperidin-4-yl]phenol?
The IUPAC name of 4-[1-(4-methylsulfonyl-2-nitrophenyl)piperidin-4-yl]phenol (CID 36730015) is 4-[1-(4-methylsulfonyl-2-nitrophenyl)piperidin-4-yl]phenol.
What is the SMILES notation for 4-[1-(4-methylsulfonyl-2-nitrophenyl)piperidin-4-yl]phenol?
The canonical SMILES for 4-[1-(4-methylsulfonyl-2-nitrophenyl)piperidin-4-yl]phenol is CS(=O)(=O)c1ccc(N2CCC(c3ccc(O)cc3)CC2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[1-(4-methylsulfonyl-2-nitrophenyl)piperidin-4-yl]phenol?
The InChIKey is KIZLISFQHDPYNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O5S/c1-26(24,25)16-6-7-17(18(12-16)20(22)23)19-10-8-14(9-11-19)13-2-4-15(21)5-3-13/h2-7,12,14,21H,8-11H2,1H3.
What are the key properties of 4-[1-(4-methylsulfonyl-2-nitrophenyl)piperidin-4-yl]phenol?
4-[1-(4-methylsulfonyl-2-nitrophenyl)piperidin-4-yl]phenol has a molecular weight of 376.43 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-methylsulfonyl-2-nitrophenyl)piperidin-4-yl]phenol is sourced from PubChem (CID 36730015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).