[(2S)-1-(3-nitroanilino)-1-oxopropan-2-yl] 2-[(4-chlorophenyl)methylsulfanyl]acetate

C18H17ClN2O5S — CID 2551571

IUPAC[(2S)-1-(3-nitroanilino)-1-oxopropan-2-yl] 2-[(4-chlorophenyl)methylsulfanyl]acetate
SMILESC[C@H](OC(=O)CSCc1ccc(Cl)cc1)C(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H17ClN2O5S/c1-12(18(23)20-15-3-2-4-16(9-15)21(24)25)26-17(22)11-27-10-13-5-7-14(19)8-6-13/h2-9,12H,10-11H2,1H3,(H,20,23)/t12-/m0/s1
InChIKeyAVRSZFCICBZRMJ-LBPRGKRZSA-N
MW408.86 g/mol
LogP4.05
Rot. Bonds8

About [(2S)-1-(3-nitroanilino)-1-oxopropan-2-yl] 2-[(4-chlorophenyl)methylsulfanyl]acetate

[(2S)-1-(3-nitroanilino)-1-oxopropan-2-yl] 2-[(4-chlorophenyl)methylsulfanyl]acetate (PubChem CID 2551571) has the molecular formula C18H17ClN2O5S and a molecular weight of 408.86 g/mol. Its IUPAC name is [(2S)-1-(3-nitroanilino)-1-oxopropan-2-yl] 2-[(4-chlorophenyl)methylsulfanyl]acetate.

Molecular Properties

Compound Name[(2S)-1-(3-nitroanilino)-1-oxopropan-2-yl] 2-[(4-chlorophenyl)methylsulfanyl]acetate
PubChem CID2551571
Molecular FormulaC18H17ClN2O5S
Molecular Weight408.86 g/mol
Exact Mass408.05
IUPAC Name[(2S)-1-(3-nitroanilino)-1-oxopropan-2-yl] 2-[(4-chlorophenyl)methylsulfanyl]acetate
SMILESC[C@H](OC(=O)CSCc1ccc(Cl)cc1)C(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H17ClN2O5S/c1-12(18(23)20-15-3-2-4-16(9-15)21(24)25)26-17(22)11-27-10-13-5-7-14(19)8-6-13/h2-9,12H,10-11H2,1H3,(H,20,23)/t12-/m0/s1
InChIKeyAVRSZFCICBZRMJ-LBPRGKRZSA-N
XLogP4.05
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.86
LogP ≤ 54.05
H-Bond Donors ≤ 51
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)-1-(3-nitroanilino)-1-oxopropan-2-yl] 4-(hydroxymethyl)benzoate
CID 2537778
[1-(4-nitroanilino)-1-oxopropan-2-yl] 2-(4-chlorophenyl)sulfanylacetate
CID 55321491
[1-(3-nitroanilino)-1-oxopropan-2-yl] 3-(3,4-dimethoxyphenyl)propanoate
CID 55325289
[1-(3-nitroanilino)-1-oxopropan-2-yl] 2-(2,4-dichlorophenoxy)propanoate
CID 23822406
[(2S)-1-(3-nitroanilino)-1-oxopropan-2-yl] 2-[(3,4-dichlorobenzoyl)amino]acetate
CID 29155077
[(2R)-1-(3-nitroanilino)-1-oxopropan-2-yl] 5-methylfuran-2-carboxylate
CID 2626072
[1-(3-nitroanilino)-1-oxopropan-2-yl] 3,4-difluorobenzoate
CID 55375835
[1-(3-nitroanilino)-1-oxopropan-2-yl] 2-(furan-2-carbonylamino)acetate
CID 46791458
[1-(3-nitroanilino)-1-oxopropan-2-yl] 2-(4-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 3989944
[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2-(2-fluorophenyl)sulfanylacetate
CID 7354993
2-(3,4-dichlorophenoxy)-N-(3-nitrophenyl)propanamide
CID 13052549
[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] 2-(4-chlorophenyl)acetate
CID 7750150

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(3-nitroanilino)-1-oxopropan-2-yl] 2-[(4-chlorophenyl)methylsulfanyl]acetate?
The IUPAC name of [(2S)-1-(3-nitroanilino)-1-oxopropan-2-yl] 2-[(4-chlorophenyl)methylsulfanyl]acetate (CID 2551571) is [(2S)-1-(3-nitroanilino)-1-oxopropan-2-yl] 2-[(4-chlorophenyl)methylsulfanyl]acetate.
What is the SMILES notation for [(2S)-1-(3-nitroanilino)-1-oxopropan-2-yl] 2-[(4-chlorophenyl)methylsulfanyl]acetate?
The canonical SMILES for [(2S)-1-(3-nitroanilino)-1-oxopropan-2-yl] 2-[(4-chlorophenyl)methylsulfanyl]acetate is C[C@H](OC(=O)CSCc1ccc(Cl)cc1)C(=O)Nc1cccc([N+](=O)[O-])c1.
What is the InChIKey of [(2S)-1-(3-nitroanilino)-1-oxopropan-2-yl] 2-[(4-chlorophenyl)methylsulfanyl]acetate?
The InChIKey is AVRSZFCICBZRMJ-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H17ClN2O5S/c1-12(18(23)20-15-3-2-4-16(9-15)21(24)25)26-17(22)11-27-10-13-5-7-14(19)8-6-13/h2-9,12H,10-11H2,1H3,(H,20,23)/t12-/m0/s1.
What are the key properties of [(2S)-1-(3-nitroanilino)-1-oxopropan-2-yl] 2-[(4-chlorophenyl)methylsulfanyl]acetate?
[(2S)-1-(3-nitroanilino)-1-oxopropan-2-yl] 2-[(4-chlorophenyl)methylsulfanyl]acetate has a molecular weight of 408.86 g/mol, XLogP of 4.05, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(3-nitroanilino)-1-oxopropan-2-yl] 2-[(4-chlorophenyl)methylsulfanyl]acetate is sourced from PubChem (CID 2551571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).