1-(4-chloro-2-nitrophenyl)sulfonyl-4-methylpiperidine

C12H15ClN2O4S — CID 47157198

IUPAC1-(4-chloro-2-nitrophenyl)sulfonyl-4-methylpiperidine
SMILESCC1CCN(S(=O)(=O)c2ccc(Cl)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C12H15ClN2O4S/c1-9-4-6-14(7-5-9)20(18,19)12-3-2-10(13)8-11(12)15(16)17/h2-3,8-9H,4-7H2,1H3
InChIKeyGCAXJZOVBXOMHL-UHFFFAOYSA-N
MW318.78 g/mol
LogP2.67
Rot. Bonds3

About 1-(4-chloro-2-nitrophenyl)sulfonyl-4-methylpiperidine

1-(4-chloro-2-nitrophenyl)sulfonyl-4-methylpiperidine (PubChem CID 47157198) has the molecular formula C12H15ClN2O4S and a molecular weight of 318.78 g/mol. Its IUPAC name is 1-(4-chloro-2-nitrophenyl)sulfonyl-4-methylpiperidine.

Molecular Properties

Compound Name1-(4-chloro-2-nitrophenyl)sulfonyl-4-methylpiperidine
PubChem CID47157198
Molecular FormulaC12H15ClN2O4S
Molecular Weight318.78 g/mol
Exact Mass318.04
IUPAC Name1-(4-chloro-2-nitrophenyl)sulfonyl-4-methylpiperidine
SMILESCC1CCN(S(=O)(=O)c2ccc(Cl)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C12H15ClN2O4S/c1-9-4-6-14(7-5-9)20(18,19)12-3-2-10(13)8-11(12)15(16)17/h2-3,8-9H,4-7H2,1H3
InChIKeyGCAXJZOVBXOMHL-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

1-(4-chloro-2-nitrophenyl)sulfonyl-N-methylpiperidin-4-amine;hydrochloride
CID 119980088
1-(4-chloro-2-nitrophenyl)sulfonylpiperidine
CID 47157093
1-(4-chloro-2-nitrophenyl)sulfonyl-3-methylpiperidin-4-amine;hydrochloride
CID 119984069
1-(4-chloro-2-nitrophenyl)sulfonyl-N-methylpyrrolidin-3-amine;hydrochloride
CID 119963067
1-[1-(4-chloro-2-nitrophenyl)sulfonylpyrrolidin-3-yl]ethanamine;hydrochloride
CID 120583106
2-[1-(4-chloro-2-nitrophenyl)sulfonylpyrrolidin-3-yl]ethanol
CID 115744905
(3R)-1-(4-chloro-2-nitrophenyl)sulfonyl-N,N-dimethylpiperidin-3-amine
CID 95305756
1-(4-chloro-2-nitrophenyl)sulfonyl-N-methylpiperidin-3-amine;hydrochloride
CID 120715088
4-methyl-1-(2-methyl-3-nitrophenyl)sulfonylpiperidine
CID 35295727
4-(4-ethylpiperidin-1-yl)sulfonyl-3-nitroaniline
CID 62152076
1-(4-bromo-2-nitrophenyl)sulfonyl-N-methylpiperidin-4-amine;hydrochloride
CID 119980200
1-[(2-chloro-6-fluorophenyl)methyl]-4-(4-chloro-2-nitrophenyl)sulfonylpiperazine
CID 55565525

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2-nitrophenyl)sulfonyl-4-methylpiperidine?
The IUPAC name of 1-(4-chloro-2-nitrophenyl)sulfonyl-4-methylpiperidine (CID 47157198) is 1-(4-chloro-2-nitrophenyl)sulfonyl-4-methylpiperidine.
What is the SMILES notation for 1-(4-chloro-2-nitrophenyl)sulfonyl-4-methylpiperidine?
The canonical SMILES for 1-(4-chloro-2-nitrophenyl)sulfonyl-4-methylpiperidine is CC1CCN(S(=O)(=O)c2ccc(Cl)cc2[N+](=O)[O-])CC1.
What is the InChIKey of 1-(4-chloro-2-nitrophenyl)sulfonyl-4-methylpiperidine?
The InChIKey is GCAXJZOVBXOMHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O4S/c1-9-4-6-14(7-5-9)20(18,19)12-3-2-10(13)8-11(12)15(16)17/h2-3,8-9H,4-7H2,1H3.
What are the key properties of 1-(4-chloro-2-nitrophenyl)sulfonyl-4-methylpiperidine?
1-(4-chloro-2-nitrophenyl)sulfonyl-4-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-2-nitrophenyl)sulfonyl-4-methylpiperidine is sourced from PubChem (CID 47157198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).