[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-nitro-4-phenylsulfanylbenzoate

C19H18N2O7S2 — CID 3987014

IUPAC[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-nitro-4-phenylsulfanylbenzoate
SMILESO=C(COC(=O)c1ccc(Sc2ccccc2)c([N+](=O)[O-])c1)NC1CCS(=O)(=O)C1
InChIInChI=1S/C19H18N2O7S2/c22-18(20-14-8-9-30(26,27)12-14)11-28-19(23)13-6-7-17(16(10-13)21(24)25)29-15-4-2-1-3-5-15/h1-7,10,14H,8-9,11-12H2,(H,20,22)
InChIKeyUKYHACQJNKLBFL-UHFFFAOYSA-N
MW450.49 g/mol
LogP2.21
Rot. Bonds7

About [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-nitro-4-phenylsulfanylbenzoate

[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-nitro-4-phenylsulfanylbenzoate (PubChem CID 3987014) has the molecular formula C19H18N2O7S2 and a molecular weight of 450.49 g/mol. Its IUPAC name is [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-nitro-4-phenylsulfanylbenzoate.

Molecular Properties

Compound Name[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-nitro-4-phenylsulfanylbenzoate
PubChem CID3987014
Molecular FormulaC19H18N2O7S2
Molecular Weight450.49 g/mol
Exact Mass450.06
IUPAC Name[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-nitro-4-phenylsulfanylbenzoate
SMILESO=C(COC(=O)c1ccc(Sc2ccccc2)c([N+](=O)[O-])c1)NC1CCS(=O)(=O)C1
InChIInChI=1S/C19H18N2O7S2/c22-18(20-14-8-9-30(26,27)12-14)11-28-19(23)13-6-7-17(16(10-13)21(24)25)29-15-4-2-1-3-5-15/h1-7,10,14H,8-9,11-12H2,(H,20,22)
InChIKeyUKYHACQJNKLBFL-UHFFFAOYSA-N
XLogP2.21
TPSA132.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.49
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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CID 5184800
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CID 2409541
[2-(Cyclohexanecarbonylamino)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate
CID 2475979
[1-(2-Adamantylamino)-1-oxopropan-2-yl] 4-methylsulfonyl-3-nitrobenzoate
CID 44640136
[2-(2-Methylanilino)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate
CID 2126292
[2-(3-Acetylanilino)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate
CID 2437398
[2-Oxo-2-(4-phenylbutan-2-ylamino)ethyl] 4-methylsulfonyl-3-nitrobenzoate
CID 3350604
[2-[(1,1-Dioxothiolan-3-yl)amino]-2-oxoethyl] 4-amino-3-nitrobenzoate
CID 3978857
[2-[(1,1-Dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 3-[(3,4-difluorophenyl)sulfonylamino]benzoate
CID 4272444
3-O-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate
CID 4326922
[2-Oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 3-nitro-4-phenylsulfanylbenzoate
CID 4537490
[2-(Cyclopentylcarbamoylamino)-2-oxoethyl] 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzoate
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Frequently Asked Questions

What is the IUPAC name of [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-nitro-4-phenylsulfanylbenzoate?
The IUPAC name of [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-nitro-4-phenylsulfanylbenzoate (CID 3987014) is [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-nitro-4-phenylsulfanylbenzoate.
What is the SMILES notation for [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-nitro-4-phenylsulfanylbenzoate?
The canonical SMILES for [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-nitro-4-phenylsulfanylbenzoate is O=C(COC(=O)c1ccc(Sc2ccccc2)c([N+](=O)[O-])c1)NC1CCS(=O)(=O)C1.
What is the InChIKey of [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-nitro-4-phenylsulfanylbenzoate?
The InChIKey is UKYHACQJNKLBFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O7S2/c22-18(20-14-8-9-30(26,27)12-14)11-28-19(23)13-6-7-17(16(10-13)21(24)25)29-15-4-2-1-3-5-15/h1-7,10,14H,8-9,11-12H2,(H,20,22).
What are the key properties of [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-nitro-4-phenylsulfanylbenzoate?
[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-nitro-4-phenylsulfanylbenzoate has a molecular weight of 450.49 g/mol, XLogP of 2.21, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-nitro-4-phenylsulfanylbenzoate is sourced from PubChem (CID 3987014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).