1-[4-(2-morpholin-4-ylsulfonyl-4-nitrophenyl)piperazin-1-yl]ethanone

C16H22N4O6S — CID 3276698

IUPAC1-[4-(2-morpholin-4-ylsulfonyl-4-nitrophenyl)piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCOCC2)CC1
InChIInChI=1S/C16H22N4O6S/c1-13(21)17-4-6-18(7-5-17)15-3-2-14(20(22)23)12-16(15)27(24,25)19-8-10-26-11-9-19/h2-3,12H,4-11H2,1H3
InChIKeyBYPHTNYJGWMNOZ-UHFFFAOYSA-N
MW398.44 g/mol
LogP0.28
Rot. Bonds4

About 1-[4-(2-morpholin-4-ylsulfonyl-4-nitrophenyl)piperazin-1-yl]ethanone

1-[4-(2-morpholin-4-ylsulfonyl-4-nitrophenyl)piperazin-1-yl]ethanone (PubChem CID 3276698) has the molecular formula C16H22N4O6S and a molecular weight of 398.44 g/mol. Its IUPAC name is 1-[4-(2-morpholin-4-ylsulfonyl-4-nitrophenyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-(2-morpholin-4-ylsulfonyl-4-nitrophenyl)piperazin-1-yl]ethanone
PubChem CID3276698
Molecular FormulaC16H22N4O6S
Molecular Weight398.44 g/mol
Exact Mass398.13
IUPAC Name1-[4-(2-morpholin-4-ylsulfonyl-4-nitrophenyl)piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCOCC2)CC1
InChIInChI=1S/C16H22N4O6S/c1-13(21)17-4-6-18(7-5-17)15-3-2-14(20(22)23)12-16(15)27(24,25)19-8-10-26-11-9-19/h2-3,12H,4-11H2,1H3
InChIKeyBYPHTNYJGWMNOZ-UHFFFAOYSA-N
XLogP0.28
TPSA113.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.44
LogP ≤ 50.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-methyl-4-[2-(4-methylpiperazin-1-yl)sulfonyl-4-nitrophenyl]piperazine
CID 2920412
4-[4-(2-morpholin-4-ylsulfonyl-4-nitrophenyl)-1,4-diazepan-1-yl]benzonitrile
CID 55828668
1-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]ethanone
CID 2887588
4-(2-ethyl-5-nitrophenyl)sulfonylmorpholine
CID 47454150
(3S)-N,N-diethyl-1-(2-morpholin-4-ylsulfonyl-4-nitrophenyl)piperidine-3-carboxamide
CID 27002680
4-[5-nitro-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)phenyl]sulfonylmorpholine
CID 26451906
1-[4-(2-chloro-4-nitrophenyl)-1,4-diazepan-1-yl]ethanone
CID 4117461
N-methyl-2-[4-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)piperazin-1-yl]acetamide
CID 55377897
1-[4-(2-methoxy-4-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 39617924
N-(4-methylcyclohexyl)-2-morpholin-4-ylsulfonyl-4-nitroaniline
CID 46797878
4-[2-[4-(imidazo[1,2-a]pyridin-2-ylmethyl)piperazin-1-yl]-5-nitrophenyl]sulfonylmorpholine
CID 24561483
1-(4-fluorophenyl)-4-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)-1,4-diazepane
CID 87015937

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-morpholin-4-ylsulfonyl-4-nitrophenyl)piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-(2-morpholin-4-ylsulfonyl-4-nitrophenyl)piperazin-1-yl]ethanone (CID 3276698) is 1-[4-(2-morpholin-4-ylsulfonyl-4-nitrophenyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-(2-morpholin-4-ylsulfonyl-4-nitrophenyl)piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-(2-morpholin-4-ylsulfonyl-4-nitrophenyl)piperazin-1-yl]ethanone is CC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCOCC2)CC1.
What is the InChIKey of 1-[4-(2-morpholin-4-ylsulfonyl-4-nitrophenyl)piperazin-1-yl]ethanone?
The InChIKey is BYPHTNYJGWMNOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O6S/c1-13(21)17-4-6-18(7-5-17)15-3-2-14(20(22)23)12-16(15)27(24,25)19-8-10-26-11-9-19/h2-3,12H,4-11H2,1H3.
What are the key properties of 1-[4-(2-morpholin-4-ylsulfonyl-4-nitrophenyl)piperazin-1-yl]ethanone?
1-[4-(2-morpholin-4-ylsulfonyl-4-nitrophenyl)piperazin-1-yl]ethanone has a molecular weight of 398.44 g/mol, XLogP of 0.28, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-morpholin-4-ylsulfonyl-4-nitrophenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 3276698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).