(NE)-N-[1-(4-bromophenyl)sulfonyl-3-methylpiperidin-4-ylidene]hydroxylamine

C12H15BrN2O3S — CID 114500965

IUPAC(NE)-N-[1-(4-bromophenyl)sulfonyl-3-methylpiperidin-4-ylidene]hydroxylamine
SMILESCC1CN(S(=O)(=O)c2ccc(Br)cc2)CC/C1=N\O
InChIInChI=1S/C12H15BrN2O3S/c1-9-8-15(7-6-12(9)14-16)19(17,18)11-4-2-10(13)3-5-11/h2-5,9,16H,6-8H2,1H3/b14-12+
InChIKeyRFQGXVPQXYVQPU-WYMLVPIESA-N
MW347.23 g/mol
LogP2.31
Rot. Bonds2

About (NE)-N-[1-(4-bromophenyl)sulfonyl-3-methylpiperidin-4-ylidene]hydroxylamine

(NE)-N-[1-(4-bromophenyl)sulfonyl-3-methylpiperidin-4-ylidene]hydroxylamine (PubChem CID 114500965) has the molecular formula C12H15BrN2O3S and a molecular weight of 347.23 g/mol. Its IUPAC name is (NE)-N-[1-(4-bromophenyl)sulfonyl-3-methylpiperidin-4-ylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[1-(4-bromophenyl)sulfonyl-3-methylpiperidin-4-ylidene]hydroxylamine
PubChem CID114500965
Molecular FormulaC12H15BrN2O3S
Molecular Weight347.23 g/mol
Exact Mass346.00
IUPAC Name(NE)-N-[1-(4-bromophenyl)sulfonyl-3-methylpiperidin-4-ylidene]hydroxylamine
SMILESCC1CN(S(=O)(=O)c2ccc(Br)cc2)CC/C1=N\O
InChIInChI=1S/C12H15BrN2O3S/c1-9-8-15(7-6-12(9)14-16)19(17,18)11-4-2-10(13)3-5-11/h2-5,9,16H,6-8H2,1H3/b14-12+
InChIKeyRFQGXVPQXYVQPU-WYMLVPIESA-N
XLogP2.31
TPSA69.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.23
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[1-(4-bromophenyl)sulfonylpiperidin-4-ylidene]hydroxylamine
CID 24695757
N-(1-tert-butylsulfonyl-3-methylpiperidin-4-ylidene)hydroxylamine
CID 104930877
4-bromo-1-(4-bromophenyl)sulfonyl-3-methylpiperidine
CID 114683729
(NE)-N-[1-(3-bromo-4-chlorophenyl)sulfonyl-3-ethylpiperidin-4-ylidene]hydroxylamine
CID 106606120
1-(4-bromophenyl)sulfonyl-4-methylpiperidine
CID 3118654
1-(4-bromophenyl)sulfonyl-N'-hydroxypiperidine-3-carboximidamide
CID 77041493
1-(4-bromophenyl)sulfonyl-4-methyl-3,6-dihydro-2H-pyridine
CID 115767029
1-(4-bromophenyl)sulfonyl-3-(trifluoromethyl)pyrrolidine
CID 122530637
3-(bromomethyl)-1-(4-bromophenyl)sulfonylpyrrolidine
CID 80675386
N-[1-(2-cyclobutylethylsulfonyl)-3-methylpiperidin-4-ylidene]hydroxylamine
CID 112746958
1-(4-bromophenyl)sulfonyl-3-(trifluoromethyl)piperidine
CID 2928083
1-(4-bromophenyl)sulfonyl-N,N-diethylpyrrolidin-3-amine
CID 63175057

Frequently Asked Questions

What is the IUPAC name of (NE)-N-[1-(4-bromophenyl)sulfonyl-3-methylpiperidin-4-ylidene]hydroxylamine?
The IUPAC name of (NE)-N-[1-(4-bromophenyl)sulfonyl-3-methylpiperidin-4-ylidene]hydroxylamine (CID 114500965) is (NE)-N-[1-(4-bromophenyl)sulfonyl-3-methylpiperidin-4-ylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[1-(4-bromophenyl)sulfonyl-3-methylpiperidin-4-ylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[1-(4-bromophenyl)sulfonyl-3-methylpiperidin-4-ylidene]hydroxylamine is CC1CN(S(=O)(=O)c2ccc(Br)cc2)CC/C1=N\O.
What is the InChIKey of (NE)-N-[1-(4-bromophenyl)sulfonyl-3-methylpiperidin-4-ylidene]hydroxylamine?
The InChIKey is RFQGXVPQXYVQPU-WYMLVPIESA-N. The full InChI is InChI=1S/C12H15BrN2O3S/c1-9-8-15(7-6-12(9)14-16)19(17,18)11-4-2-10(13)3-5-11/h2-5,9,16H,6-8H2,1H3/b14-12+.
What are the key properties of (NE)-N-[1-(4-bromophenyl)sulfonyl-3-methylpiperidin-4-ylidene]hydroxylamine?
(NE)-N-[1-(4-bromophenyl)sulfonyl-3-methylpiperidin-4-ylidene]hydroxylamine has a molecular weight of 347.23 g/mol, XLogP of 2.31, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[1-(4-bromophenyl)sulfonyl-3-methylpiperidin-4-ylidene]hydroxylamine is sourced from PubChem (CID 114500965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).