1-(4-chloro-3-nitrophenyl)sulfonyl-3-methylpiperidine

C12H15ClN2O4S — CID 2842403

IUPAC1-(4-chloro-3-nitrophenyl)sulfonyl-3-methylpiperidine
SMILESCC1CCCN(S(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)C1
InChIInChI=1S/C12H15ClN2O4S/c1-9-3-2-6-14(8-9)20(18,19)10-4-5-11(13)12(7-10)15(16)17/h4-5,7,9H,2-3,6,8H2,1H3
InChIKeyZLRMJDWDDCKZRY-UHFFFAOYSA-N
MW318.78 g/mol
LogP2.67
Rot. Bonds3

About 1-(4-chloro-3-nitrophenyl)sulfonyl-3-methylpiperidine

1-(4-chloro-3-nitrophenyl)sulfonyl-3-methylpiperidine (PubChem CID 2842403) has the molecular formula C12H15ClN2O4S and a molecular weight of 318.78 g/mol. Its IUPAC name is 1-(4-chloro-3-nitrophenyl)sulfonyl-3-methylpiperidine.

Molecular Properties

Compound Name1-(4-chloro-3-nitrophenyl)sulfonyl-3-methylpiperidine
PubChem CID2842403
Molecular FormulaC12H15ClN2O4S
Molecular Weight318.78 g/mol
Exact Mass318.04
IUPAC Name1-(4-chloro-3-nitrophenyl)sulfonyl-3-methylpiperidine
SMILESCC1CCCN(S(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)C1
InChIInChI=1S/C12H15ClN2O4S/c1-9-3-2-6-14(8-9)20(18,19)10-4-5-11(13)12(7-10)15(16)17/h4-5,7,9H,2-3,6,8H2,1H3
InChIKeyZLRMJDWDDCKZRY-UHFFFAOYSA-N
XLogP2.67
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.78
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

3-methyl-1-(4-methyl-3-nitrophenyl)sulfonylpiperidine
CID 3325668
1-(3-fluoro-4-nitrophenyl)sulfonyl-3-methylpiperidine
CID 82840446
1-(4-chloro-3-nitrophenyl)sulfonyl-3-methylpiperidin-4-ol
CID 114678258
2-chloro-5-(3-methylpiperidin-1-yl)sulfonylaniline
CID 43095930
N-methoxy-N-methyl-4-(3-methylpiperidin-1-yl)sulfonyl-2-nitroaniline
CID 42909440
[1-(4-chloro-3-nitrophenyl)sulfonylpyrrolidin-3-yl]methanamine
CID 62061632
1-[1-(4-chloro-3-nitrophenyl)sulfonylpyrrolidin-3-yl]ethanamine
CID 103976043
(3S)-1-(4-chlorophenyl)sulfonyl-3-methylpiperidine
CID 710396
(3S)-1-[4-(4-fluorophenoxy)-3-nitrophenyl]sulfonyl-3-methylpiperidine
CID 9213335
(3S)-1-[4-(2-methoxyphenoxy)-3-nitrophenyl]sulfonyl-3-methylpiperidine
CID 9279296
1-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]sulfonylazepane
CID 3184670
1-[4-(3-methylpiperidin-1-yl)sulfonyl-2-nitroanilino]propan-2-ol
CID 42999262

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-3-nitrophenyl)sulfonyl-3-methylpiperidine?
The IUPAC name of 1-(4-chloro-3-nitrophenyl)sulfonyl-3-methylpiperidine (CID 2842403) is 1-(4-chloro-3-nitrophenyl)sulfonyl-3-methylpiperidine.
What is the SMILES notation for 1-(4-chloro-3-nitrophenyl)sulfonyl-3-methylpiperidine?
The canonical SMILES for 1-(4-chloro-3-nitrophenyl)sulfonyl-3-methylpiperidine is CC1CCCN(S(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)C1.
What is the InChIKey of 1-(4-chloro-3-nitrophenyl)sulfonyl-3-methylpiperidine?
The InChIKey is ZLRMJDWDDCKZRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O4S/c1-9-3-2-6-14(8-9)20(18,19)10-4-5-11(13)12(7-10)15(16)17/h4-5,7,9H,2-3,6,8H2,1H3.
What are the key properties of 1-(4-chloro-3-nitrophenyl)sulfonyl-3-methylpiperidine?
1-(4-chloro-3-nitrophenyl)sulfonyl-3-methylpiperidine has a molecular weight of 318.78 g/mol, XLogP of 2.67, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-3-nitrophenyl)sulfonyl-3-methylpiperidine is sourced from PubChem (CID 2842403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).