1-(4-chloro-3-nitrophenyl)sulfonyl-3-methylpiperidin-4-ol

C12H15ClN2O5S — CID 114678258

IUPAC1-(4-chloro-3-nitrophenyl)sulfonyl-3-methylpiperidin-4-ol
SMILESCC1CN(S(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)CCC1O
InChIInChI=1S/C12H15ClN2O5S/c1-8-7-14(5-4-12(8)16)21(19,20)9-2-3-10(13)11(6-9)15(17)18/h2-3,6,8,12,16H,4-5,7H2,1H3
InChIKeyIXERKXDJIUIBIU-UHFFFAOYSA-N
MW334.78 g/mol
LogP1.64
Rot. Bonds3

About 1-(4-chloro-3-nitrophenyl)sulfonyl-3-methylpiperidin-4-ol

1-(4-chloro-3-nitrophenyl)sulfonyl-3-methylpiperidin-4-ol (PubChem CID 114678258) has the molecular formula C12H15ClN2O5S and a molecular weight of 334.78 g/mol. Its IUPAC name is 1-(4-chloro-3-nitrophenyl)sulfonyl-3-methylpiperidin-4-ol.

Molecular Properties

Compound Name1-(4-chloro-3-nitrophenyl)sulfonyl-3-methylpiperidin-4-ol
PubChem CID114678258
Molecular FormulaC12H15ClN2O5S
Molecular Weight334.78 g/mol
Exact Mass334.04
IUPAC Name1-(4-chloro-3-nitrophenyl)sulfonyl-3-methylpiperidin-4-ol
SMILESCC1CN(S(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)CCC1O
InChIInChI=1S/C12H15ClN2O5S/c1-8-7-14(5-4-12(8)16)21(19,20)9-2-3-10(13)11(6-9)15(17)18/h2-3,6,8,12,16H,4-5,7H2,1H3
InChIKeyIXERKXDJIUIBIU-UHFFFAOYSA-N
XLogP1.64
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.78
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-fluoro-3-nitrophenyl)sulfonyl-3-methylpiperidin-4-ol
CID 114680548
[1-(4-chloro-3-nitrophenyl)sulfonylpyrrolidin-3-yl]methanamine
CID 62061632
1-(4-chloro-3-nitrophenyl)sulfonyl-3-methylpiperidine
CID 2842403
1-(3-bromo-4-chlorophenyl)sulfonyl-3-methylpiperidin-4-ol
CID 106546810
1-[1-(4-chloro-3-nitrophenyl)sulfonylpyrrolidin-3-yl]ethanamine
CID 103976043
5-(4-chloro-3-nitrophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 66210657
4-(3,4-dimethylpyrrolidin-1-yl)sulfonyl-2-nitrophenol
CID 79181850
methyl (2S)-4-(4-chloro-3-nitrophenyl)sulfonylthiomorpholine-2-carboxylate
CID 8778004
1-(3-amino-4-fluorophenyl)sulfonyl-3-methylpiperidin-4-ol
CID 114677569
(2R)-1-(4-chloro-3-nitrophenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 10991265
1-(2-fluoro-5-nitrophenyl)sulfonyl-3-methylpiperidin-4-ol
CID 114680583
1-(4-chloro-3-nitrophenyl)sulfonyl-N-prop-2-enylpiperidine-4-carboxamide
CID 9442223

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-3-nitrophenyl)sulfonyl-3-methylpiperidin-4-ol?
The IUPAC name of 1-(4-chloro-3-nitrophenyl)sulfonyl-3-methylpiperidin-4-ol (CID 114678258) is 1-(4-chloro-3-nitrophenyl)sulfonyl-3-methylpiperidin-4-ol.
What is the SMILES notation for 1-(4-chloro-3-nitrophenyl)sulfonyl-3-methylpiperidin-4-ol?
The canonical SMILES for 1-(4-chloro-3-nitrophenyl)sulfonyl-3-methylpiperidin-4-ol is CC1CN(S(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)CCC1O.
What is the InChIKey of 1-(4-chloro-3-nitrophenyl)sulfonyl-3-methylpiperidin-4-ol?
The InChIKey is IXERKXDJIUIBIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O5S/c1-8-7-14(5-4-12(8)16)21(19,20)9-2-3-10(13)11(6-9)15(17)18/h2-3,6,8,12,16H,4-5,7H2,1H3.
What are the key properties of 1-(4-chloro-3-nitrophenyl)sulfonyl-3-methylpiperidin-4-ol?
1-(4-chloro-3-nitrophenyl)sulfonyl-3-methylpiperidin-4-ol has a molecular weight of 334.78 g/mol, XLogP of 1.64, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-3-nitrophenyl)sulfonyl-3-methylpiperidin-4-ol is sourced from PubChem (CID 114678258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).