2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-[4-(4-nitrobenzoyl)piperazin-1-yl]ethanone

C18H24N4O6S — CID 99810570

IUPAC2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-[4-(4-nitrobenzoyl)piperazin-1-yl]ethanone
SMILESCN(CC(=O)N1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C18H24N4O6S/c1-19(16-6-11-29(27,28)13-16)12-17(23)20-7-9-21(10-8-20)18(24)14-2-4-15(5-3-14)22(25)26/h2-5,16H,6-13H2,1H3/t16-/m1/s1
InChIKeyOKMHLUNHHWFUHZ-MRXNPFEDSA-N
MW424.48 g/mol
LogP-0.00
Rot. Bonds5

About 2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-[4-(4-nitrobenzoyl)piperazin-1-yl]ethanone

2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-[4-(4-nitrobenzoyl)piperazin-1-yl]ethanone (PubChem CID 99810570) has the molecular formula C18H24N4O6S and a molecular weight of 424.48 g/mol. Its IUPAC name is 2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-[4-(4-nitrobenzoyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-[4-(4-nitrobenzoyl)piperazin-1-yl]ethanone
PubChem CID99810570
Molecular FormulaC18H24N4O6S
Molecular Weight424.48 g/mol
Exact Mass424.14
IUPAC Name2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-[4-(4-nitrobenzoyl)piperazin-1-yl]ethanone
SMILESCN(CC(=O)N1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C18H24N4O6S/c1-19(16-6-11-29(27,28)13-16)12-17(23)20-7-9-21(10-8-20)18(24)14-2-4-15(5-3-14)22(25)26/h2-5,16H,6-13H2,1H3/t16-/m1/s1
InChIKeyOKMHLUNHHWFUHZ-MRXNPFEDSA-N
XLogP-0.00
TPSA121.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.48
LogP ≤ 5-0.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-4-nitrobenzamide
CID 7064223
1-(azepan-1-yl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]ethanone
CID 109001842
2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-[4-(2-methoxybenzoyl)piperazin-1-yl]ethanone
CID 92612370
[4-(4-nitrobenzoyl)piperazin-1-yl]-(4-nitrophenyl)methanone
CID 3092238
2-[(1,1-dioxothiolan-3-yl)-methylamino]-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone
CID 51224502
N-(1,1-dioxothiolan-3-yl)-N-methyl-4-(4-methylpiperidine-1-carbonyl)benzamide
CID 109044887
N-(1,1-dioxothiolan-3-yl)-N-ethyl-4-(4-methylpiperazine-1-carbonyl)benzamide
CID 109046113
N-[[4-(dimethylamino)phenyl]methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-4-nitrobenzamide
CID 7117775
[4-(4-methylcyclohexyl)piperazin-1-yl]-(4-nitrophenyl)methanone
CID 787175
2-(cyclopropylmethylamino)-1-[4-(4-nitrobenzoyl)piperazin-1-yl]ethanone;hydrochloride
CID 119799622
2-[(1,1-dioxothiolan-3-yl)-methylamino]-1-(4-methoxy-4-phenylpiperidin-1-yl)ethanone
CID 163315452
(4-aminopiperidin-1-yl)-(4-nitrophenyl)methanone
CID 25219406

Frequently Asked Questions

What is the IUPAC name of 2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-[4-(4-nitrobenzoyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-[4-(4-nitrobenzoyl)piperazin-1-yl]ethanone (CID 99810570) is 2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-[4-(4-nitrobenzoyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-[4-(4-nitrobenzoyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-[4-(4-nitrobenzoyl)piperazin-1-yl]ethanone is CN(CC(=O)N1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1)[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of 2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-[4-(4-nitrobenzoyl)piperazin-1-yl]ethanone?
The InChIKey is OKMHLUNHHWFUHZ-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H24N4O6S/c1-19(16-6-11-29(27,28)13-16)12-17(23)20-7-9-21(10-8-20)18(24)14-2-4-15(5-3-14)22(25)26/h2-5,16H,6-13H2,1H3/t16-/m1/s1.
What are the key properties of 2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-[4-(4-nitrobenzoyl)piperazin-1-yl]ethanone?
2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-[4-(4-nitrobenzoyl)piperazin-1-yl]ethanone has a molecular weight of 424.48 g/mol, XLogP of -0.00, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-[4-(4-nitrobenzoyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 99810570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).