[(2S)-1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 4-chloro-3-sulfamoylbenzoate

C16H13Cl2N3O7S — CID 2632962

IUPAC[(2S)-1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 4-chloro-3-sulfamoylbenzoate
SMILESC[C@H](OC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1)C(=O)Nc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C16H13Cl2N3O7S/c1-8(15(22)20-13-7-10(21(24)25)3-5-11(13)17)28-16(23)9-2-4-12(18)14(6-9)29(19,26)27/h2-8H,1H3,(H,20,22)(H2,19,26,27)/t8-/m0/s1
InChIKeyGJZGEQTUVNUMRN-QMMMGPOBSA-N
MW462.27 g/mol
LogP2.73
Rot. Bonds6

About [(2S)-1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 4-chloro-3-sulfamoylbenzoate

[(2S)-1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 4-chloro-3-sulfamoylbenzoate (PubChem CID 2632962) has the molecular formula C16H13Cl2N3O7S and a molecular weight of 462.27 g/mol. Its IUPAC name is [(2S)-1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 4-chloro-3-sulfamoylbenzoate.

Molecular Properties

Compound Name[(2S)-1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 4-chloro-3-sulfamoylbenzoate
PubChem CID2632962
Molecular FormulaC16H13Cl2N3O7S
Molecular Weight462.27 g/mol
Exact Mass460.99
IUPAC Name[(2S)-1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 4-chloro-3-sulfamoylbenzoate
SMILESC[C@H](OC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1)C(=O)Nc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C16H13Cl2N3O7S/c1-8(15(22)20-13-7-10(21(24)25)3-5-11(13)17)28-16(23)9-2-4-12(18)14(6-9)29(19,26)27/h2-8H,1H3,(H,20,22)(H2,19,26,27)/t8-/m0/s1
InChIKeyGJZGEQTUVNUMRN-QMMMGPOBSA-N
XLogP2.73
TPSA158.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.27
LogP ≤ 52.73
H-Bond Donors ≤ 52
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-(2-cyanoanilino)-1-oxopropan-2-yl] 4-chloro-3-sulfamoylbenzoate
CID 9407589
[1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 3-hydroxybenzoate
CID 18075891
[1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 3-methoxy-4-methylbenzoate
CID 55424748
[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 4-chloro-3-sulfamoylbenzoate
CID 9105832
[(2S)-1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 3-(diethylsulfamoyl)benzoate
CID 2505822
[(2S)-1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 3-(dimethylamino)benzoate
CID 2518670
[(2R)-1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 2-chloro-5-(dimethylsulfamoyl)benzoate
CID 2523746
[1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 4-[(2-cyanoacetyl)amino]benzoate
CID 18229686
[1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 3-ethoxy-4-propoxybenzoate
CID 55326412
[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 4-chloro-3-sulfamoylbenzoate
CID 2638592
[(2R)-1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 3,6-dichloropyridine-2-carboxylate
CID 51466786
[(2S)-1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 2,6-difluorobenzoate
CID 2515304

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 4-chloro-3-sulfamoylbenzoate?
The IUPAC name of [(2S)-1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 4-chloro-3-sulfamoylbenzoate (CID 2632962) is [(2S)-1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 4-chloro-3-sulfamoylbenzoate.
What is the SMILES notation for [(2S)-1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 4-chloro-3-sulfamoylbenzoate?
The canonical SMILES for [(2S)-1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 4-chloro-3-sulfamoylbenzoate is C[C@H](OC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1)C(=O)Nc1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of [(2S)-1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 4-chloro-3-sulfamoylbenzoate?
The InChIKey is GJZGEQTUVNUMRN-QMMMGPOBSA-N. The full InChI is InChI=1S/C16H13Cl2N3O7S/c1-8(15(22)20-13-7-10(21(24)25)3-5-11(13)17)28-16(23)9-2-4-12(18)14(6-9)29(19,26)27/h2-8H,1H3,(H,20,22)(H2,19,26,27)/t8-/m0/s1.
What are the key properties of [(2S)-1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 4-chloro-3-sulfamoylbenzoate?
[(2S)-1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 4-chloro-3-sulfamoylbenzoate has a molecular weight of 462.27 g/mol, XLogP of 2.73, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 4-chloro-3-sulfamoylbenzoate is sourced from PubChem (CID 2632962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).