(NE)-N-[1-(3-bromo-4-chlorophenyl)sulfonyl-3-ethylpiperidin-4-ylidene]hydroxylamine

C13H16BrClN2O3S — CID 106606120

IUPAC(NE)-N-[1-(3-bromo-4-chlorophenyl)sulfonyl-3-ethylpiperidin-4-ylidene]hydroxylamine
SMILESCCC1CN(S(=O)(=O)c2ccc(Cl)c(Br)c2)CC/C1=N\O
InChIInChI=1S/C13H16BrClN2O3S/c1-2-9-8-17(6-5-13(9)16-18)21(19,20)10-3-4-12(15)11(14)7-10/h3-4,7,9,18H,2,5-6,8H2,1H3/b16-13+
InChIKeyNMBLTRDFRXOFKU-DTQAZKPQSA-N
MW395.71 g/mol
LogP3.35
Rot. Bonds3

About (NE)-N-[1-(3-bromo-4-chlorophenyl)sulfonyl-3-ethylpiperidin-4-ylidene]hydroxylamine

(NE)-N-[1-(3-bromo-4-chlorophenyl)sulfonyl-3-ethylpiperidin-4-ylidene]hydroxylamine (PubChem CID 106606120) has the molecular formula C13H16BrClN2O3S and a molecular weight of 395.71 g/mol. Its IUPAC name is (NE)-N-[1-(3-bromo-4-chlorophenyl)sulfonyl-3-ethylpiperidin-4-ylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[1-(3-bromo-4-chlorophenyl)sulfonyl-3-ethylpiperidin-4-ylidene]hydroxylamine
PubChem CID106606120
Molecular FormulaC13H16BrClN2O3S
Molecular Weight395.71 g/mol
Exact Mass393.98
IUPAC Name(NE)-N-[1-(3-bromo-4-chlorophenyl)sulfonyl-3-ethylpiperidin-4-ylidene]hydroxylamine
SMILESCCC1CN(S(=O)(=O)c2ccc(Cl)c(Br)c2)CC/C1=N\O
InChIInChI=1S/C13H16BrClN2O3S/c1-2-9-8-17(6-5-13(9)16-18)21(19,20)10-3-4-12(15)11(14)7-10/h3-4,7,9,18H,2,5-6,8H2,1H3/b16-13+
InChIKeyNMBLTRDFRXOFKU-DTQAZKPQSA-N
XLogP3.35
TPSA69.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.71
LogP ≤ 53.35
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

(NE)-N-[1-(5-chlorothiophen-2-yl)sulfonyl-3-ethylpiperidin-4-ylidene]hydroxylamine
CID 114509445
1-(3-bromo-4-chlorophenyl)sulfonyl-3-methylpiperidin-4-ol
CID 106546810
1-(3-bromo-4-chlorophenyl)sulfonyl-3-ethylazetidin-3-ol
CID 106606344
3-bromo-1-(3-bromo-4-chlorophenyl)sulfonylpyrrolidine
CID 106613066
1-(3-bromo-4-chlorophenyl)sulfonyl-4,4-diethylpiperidine
CID 106612253
(NE)-N-[1-(4-bromophenyl)sulfonyl-3-methylpiperidin-4-ylidene]hydroxylamine
CID 114500965
(3S)-1-(3-bromo-4-chlorophenyl)sulfonyl-3-methylpiperazine;hydrochloride
CID 120713062
3-bromo-1-(3-bromo-4-chlorophenyl)sulfonyl-4-methylpiperidine
CID 106613268
N-(3-ethyl-1-propylsulfonylpiperidin-4-ylidene)hydroxylamine
CID 104931372
1-(3-bromo-4-chlorophenyl)sulfonylpyrrolidin-3-amine;hydrochloride
CID 120708379
2-[1-(3-bromo-4-chlorophenyl)sulfonylazetidin-3-yl]propanoic acid
CID 106605652
4-(3-bromo-4-chlorophenyl)sulfonyl-3-ethylpiperazin-2-one
CID 106546001

Frequently Asked Questions

What is the IUPAC name of (NE)-N-[1-(3-bromo-4-chlorophenyl)sulfonyl-3-ethylpiperidin-4-ylidene]hydroxylamine?
The IUPAC name of (NE)-N-[1-(3-bromo-4-chlorophenyl)sulfonyl-3-ethylpiperidin-4-ylidene]hydroxylamine (CID 106606120) is (NE)-N-[1-(3-bromo-4-chlorophenyl)sulfonyl-3-ethylpiperidin-4-ylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[1-(3-bromo-4-chlorophenyl)sulfonyl-3-ethylpiperidin-4-ylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[1-(3-bromo-4-chlorophenyl)sulfonyl-3-ethylpiperidin-4-ylidene]hydroxylamine is CCC1CN(S(=O)(=O)c2ccc(Cl)c(Br)c2)CC/C1=N\O.
What is the InChIKey of (NE)-N-[1-(3-bromo-4-chlorophenyl)sulfonyl-3-ethylpiperidin-4-ylidene]hydroxylamine?
The InChIKey is NMBLTRDFRXOFKU-DTQAZKPQSA-N. The full InChI is InChI=1S/C13H16BrClN2O3S/c1-2-9-8-17(6-5-13(9)16-18)21(19,20)10-3-4-12(15)11(14)7-10/h3-4,7,9,18H,2,5-6,8H2,1H3/b16-13+.
What are the key properties of (NE)-N-[1-(3-bromo-4-chlorophenyl)sulfonyl-3-ethylpiperidin-4-ylidene]hydroxylamine?
(NE)-N-[1-(3-bromo-4-chlorophenyl)sulfonyl-3-ethylpiperidin-4-ylidene]hydroxylamine has a molecular weight of 395.71 g/mol, XLogP of 3.35, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[1-(3-bromo-4-chlorophenyl)sulfonyl-3-ethylpiperidin-4-ylidene]hydroxylamine is sourced from PubChem (CID 106606120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).