4-[4-(4-bromo-2-nitrophenyl)piperazin-1-yl]sulfonyl-2,6-dimethylmorpholine

C16H23BrN4O5S — CID 55681190

IUPAC4-[4-(4-bromo-2-nitrophenyl)piperazin-1-yl]sulfonyl-2,6-dimethylmorpholine
SMILESCC1CN(S(=O)(=O)N2CCN(c3ccc(Br)cc3[N+](=O)[O-])CC2)CC(C)O1
InChIInChI=1S/C16H23BrN4O5S/c1-12-10-20(11-13(2)26-12)27(24,25)19-7-5-18(6-8-19)15-4-3-14(17)9-16(15)21(22)23/h3-4,9,12-13H,5-8,10-11H2,1-2H3
InChIKeyQKXSGEBGYRRDSS-UHFFFAOYSA-N
MW463.35 g/mol
LogP1.83
Rot. Bonds4

About 4-[4-(4-bromo-2-nitrophenyl)piperazin-1-yl]sulfonyl-2,6-dimethylmorpholine

4-[4-(4-bromo-2-nitrophenyl)piperazin-1-yl]sulfonyl-2,6-dimethylmorpholine (PubChem CID 55681190) has the molecular formula C16H23BrN4O5S and a molecular weight of 463.35 g/mol. Its IUPAC name is 4-[4-(4-bromo-2-nitrophenyl)piperazin-1-yl]sulfonyl-2,6-dimethylmorpholine.

Molecular Properties

Compound Name4-[4-(4-bromo-2-nitrophenyl)piperazin-1-yl]sulfonyl-2,6-dimethylmorpholine
PubChem CID55681190
Molecular FormulaC16H23BrN4O5S
Molecular Weight463.35 g/mol
Exact Mass462.06
IUPAC Name4-[4-(4-bromo-2-nitrophenyl)piperazin-1-yl]sulfonyl-2,6-dimethylmorpholine
SMILESCC1CN(S(=O)(=O)N2CCN(c3ccc(Br)cc3[N+](=O)[O-])CC2)CC(C)O1
InChIInChI=1S/C16H23BrN4O5S/c1-12-10-20(11-13(2)26-12)27(24,25)19-7-5-18(6-8-19)15-4-3-14(17)9-16(15)21(22)23/h3-4,9,12-13H,5-8,10-11H2,1-2H3
InChIKeyQKXSGEBGYRRDSS-UHFFFAOYSA-N
XLogP1.83
TPSA96.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.35
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

(2R,6R)-2,6-dimethyl-4-(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)morpholine
CID 8933248
1-(4-bromo-2-nitrophenyl)-4-(5-chlorothiophen-2-yl)sulfonylpiperazine
CID 55362597
[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylpiperazin-1-yl]-(4-methyl-3-nitrophenyl)methanone
CID 51937054
1-(4-bromo-2-nitrophenyl)piperidin-4-one
CID 24709544
1-(4-bromo-2-nitrophenyl)azetidin-3-amine
CID 65250097
4-bromo-1-fluoro-2-nitrobenzene;1-(4-bromo-2-nitrophenyl)-3,5-dimethylpiperidine
CID 159465334
4-(4-bromo-2-nitrophenyl)-2-ethyl-1-methylpiperazine
CID 63603728
4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-nitroaniline
CID 26597523
[4-(4-bromo-2-nitrophenyl)piperazin-1-yl]-cyclopropylmethanone
CID 156648822
2,6-dimethyl-4-(4-phenylpiperazin-1-yl)sulfonylmorpholine
CID 51330482
1-(4-bromo-2-nitrophenyl)-3-tert-butylpyrrolidine
CID 113418501
1-[4-(2,6-dimethylmorpholin-4-yl)-3-nitrophenyl]sulfonylpiperidine-4-carboxylic acid
CID 3833877

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-bromo-2-nitrophenyl)piperazin-1-yl]sulfonyl-2,6-dimethylmorpholine?
The IUPAC name of 4-[4-(4-bromo-2-nitrophenyl)piperazin-1-yl]sulfonyl-2,6-dimethylmorpholine (CID 55681190) is 4-[4-(4-bromo-2-nitrophenyl)piperazin-1-yl]sulfonyl-2,6-dimethylmorpholine.
What is the SMILES notation for 4-[4-(4-bromo-2-nitrophenyl)piperazin-1-yl]sulfonyl-2,6-dimethylmorpholine?
The canonical SMILES for 4-[4-(4-bromo-2-nitrophenyl)piperazin-1-yl]sulfonyl-2,6-dimethylmorpholine is CC1CN(S(=O)(=O)N2CCN(c3ccc(Br)cc3[N+](=O)[O-])CC2)CC(C)O1.
What is the InChIKey of 4-[4-(4-bromo-2-nitrophenyl)piperazin-1-yl]sulfonyl-2,6-dimethylmorpholine?
The InChIKey is QKXSGEBGYRRDSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrN4O5S/c1-12-10-20(11-13(2)26-12)27(24,25)19-7-5-18(6-8-19)15-4-3-14(17)9-16(15)21(22)23/h3-4,9,12-13H,5-8,10-11H2,1-2H3.
What are the key properties of 4-[4-(4-bromo-2-nitrophenyl)piperazin-1-yl]sulfonyl-2,6-dimethylmorpholine?
4-[4-(4-bromo-2-nitrophenyl)piperazin-1-yl]sulfonyl-2,6-dimethylmorpholine has a molecular weight of 463.35 g/mol, XLogP of 1.83, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-bromo-2-nitrophenyl)piperazin-1-yl]sulfonyl-2,6-dimethylmorpholine is sourced from PubChem (CID 55681190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).