[1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] 4-chloro-2-nitrobenzoate

C16H19ClN2O7S — CID 18284288

IUPAC[1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] 4-chloro-2-nitrobenzoate
SMILESCCN(C(=O)C(C)OC(=O)c1ccc(Cl)cc1[N+](=O)[O-])C1CCS(=O)(=O)C1
InChIInChI=1S/C16H19ClN2O7S/c1-3-18(12-6-7-27(24,25)9-12)15(20)10(2)26-16(21)13-5-4-11(17)8-14(13)19(22)23/h4-5,8,10,12H,3,6-7,9H2,1-2H3
InChIKeyRXASUQCXDJVDDD-UHFFFAOYSA-N
MW418.86 g/mol
LogP1.83
Rot. Bonds6

About [1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] 4-chloro-2-nitrobenzoate

[1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] 4-chloro-2-nitrobenzoate (PubChem CID 18284288) has the molecular formula C16H19ClN2O7S and a molecular weight of 418.86 g/mol. Its IUPAC name is [1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] 4-chloro-2-nitrobenzoate.

Molecular Properties

Compound Name[1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] 4-chloro-2-nitrobenzoate
PubChem CID18284288
Molecular FormulaC16H19ClN2O7S
Molecular Weight418.86 g/mol
Exact Mass418.06
IUPAC Name[1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] 4-chloro-2-nitrobenzoate
SMILESCCN(C(=O)C(C)OC(=O)c1ccc(Cl)cc1[N+](=O)[O-])C1CCS(=O)(=O)C1
InChIInChI=1S/C16H19ClN2O7S/c1-3-18(12-6-7-27(24,25)9-12)15(20)10(2)26-16(21)13-5-4-11(17)8-14(13)19(22)23/h4-5,8,10,12H,3,6-7,9H2,1-2H3
InChIKeyRXASUQCXDJVDDD-UHFFFAOYSA-N
XLogP1.83
TPSA123.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.86
LogP ≤ 51.83
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

[(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 4-chloro-2-fluorobenzoate
CID 8664685
[1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] 5-chloro-2-fluorobenzoate
CID 55424566
[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 4-methoxy-3-nitrobenzoate
CID 26004596
4-chloro-N-[2-(diethylamino)ethyl]-N-(1,1-dioxothiolan-3-yl)-2-nitrobenzamide
CID 112795894
[(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 2-fluoro-4-methoxybenzoate
CID 8976408
[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 2,5-dimethylbenzoate
CID 26766799
(2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-2-(2-nitrophenoxy)propanamide
CID 26007696
(2R)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-2-(2-nitrophenoxy)propanamide
CID 26007694
[1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] 5-chloro-3-methyl-1-benzofuran-2-carboxylate
CID 46625828
[2-[cyclopropyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-chloro-2-nitrobenzoate
CID 7697367
[2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 4-chloro-2-nitrobenzoate
CID 6601055
[1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] 1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxylate
CID 17493968

Frequently Asked Questions

What is the IUPAC name of [1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] 4-chloro-2-nitrobenzoate?
The IUPAC name of [1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] 4-chloro-2-nitrobenzoate (CID 18284288) is [1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] 4-chloro-2-nitrobenzoate.
What is the SMILES notation for [1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] 4-chloro-2-nitrobenzoate?
The canonical SMILES for [1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] 4-chloro-2-nitrobenzoate is CCN(C(=O)C(C)OC(=O)c1ccc(Cl)cc1[N+](=O)[O-])C1CCS(=O)(=O)C1.
What is the InChIKey of [1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] 4-chloro-2-nitrobenzoate?
The InChIKey is RXASUQCXDJVDDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN2O7S/c1-3-18(12-6-7-27(24,25)9-12)15(20)10(2)26-16(21)13-5-4-11(17)8-14(13)19(22)23/h4-5,8,10,12H,3,6-7,9H2,1-2H3.
What are the key properties of [1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] 4-chloro-2-nitrobenzoate?
[1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] 4-chloro-2-nitrobenzoate has a molecular weight of 418.86 g/mol, XLogP of 1.83, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] 4-chloro-2-nitrobenzoate is sourced from PubChem (CID 18284288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).