[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-[(3-chlorophenyl)methylsulfanyl]acetate

C18H19ClN2O5S2 — CID 42981287

IUPAC[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-[(3-chlorophenyl)methylsulfanyl]acetate
SMILESCC(OC(=O)CSCc1cccc(Cl)c1)C(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C18H19ClN2O5S2/c1-12(18(23)21-15-5-7-16(8-6-15)28(20,24)25)26-17(22)11-27-10-13-3-2-4-14(19)9-13/h2-9,12H,10-11H2,1H3,(H,21,23)(H2,20,24,25)
InChIKeyBNRDNCQINRRFLP-UHFFFAOYSA-N
MW442.95 g/mol
LogP2.79
Rot. Bonds8

About [1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-[(3-chlorophenyl)methylsulfanyl]acetate

[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-[(3-chlorophenyl)methylsulfanyl]acetate (PubChem CID 42981287) has the molecular formula C18H19ClN2O5S2 and a molecular weight of 442.95 g/mol. Its IUPAC name is [1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-[(3-chlorophenyl)methylsulfanyl]acetate.

Molecular Properties

Compound Name[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-[(3-chlorophenyl)methylsulfanyl]acetate
PubChem CID42981287
Molecular FormulaC18H19ClN2O5S2
Molecular Weight442.95 g/mol
Exact Mass442.04
IUPAC Name[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-[(3-chlorophenyl)methylsulfanyl]acetate
SMILESCC(OC(=O)CSCc1cccc(Cl)c1)C(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C18H19ClN2O5S2/c1-12(18(23)21-15-5-7-16(8-6-15)28(20,24)25)26-17(22)11-27-10-13-3-2-4-14(19)9-13/h2-9,12H,10-11H2,1H3,(H,21,23)(H2,20,24,25)
InChIKeyBNRDNCQINRRFLP-UHFFFAOYSA-N
XLogP2.79
TPSA115.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.95
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-(3-chlorophenoxy)-N-(4-sulfamoylphenyl)propanamide
CID 1008579
2-[(3-chlorophenyl)methylsulfanyl]-N-[4-(propan-2-ylsulfamoyl)phenyl]acetamide
CID 9219362
[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-methoxyacetate
CID 42970369
[(2R)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] pentanoate
CID 7790407
[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 3-phenylbutanoate
CID 16504393
[(2R)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-(3-fluorophenoxy)acetate
CID 8914750
2-[(3-chlorophenyl)methylsulfanyl]-N-(3-fluoro-5-sulfamoylphenyl)acetamide
CID 55980561
[(2S)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 3-(3-methylphenoxy)propanoate
CID 9139387
[(2S)-1-(3-nitroanilino)-1-oxopropan-2-yl] 2-[(4-chlorophenyl)methylsulfanyl]acetate
CID 2551571
(2R)-2-(4-chloro-2-methylphenoxy)-N-(4-sulfamoylphenyl)propanamide
CID 1294665
[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 3-acetamidobenzoate
CID 55315726
2-[(3-chlorophenyl)methylsulfanyl]-N-(4-methylphenyl)acetamide
CID 875851

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-[(3-chlorophenyl)methylsulfanyl]acetate?
The IUPAC name of [1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-[(3-chlorophenyl)methylsulfanyl]acetate (CID 42981287) is [1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-[(3-chlorophenyl)methylsulfanyl]acetate.
What is the SMILES notation for [1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-[(3-chlorophenyl)methylsulfanyl]acetate?
The canonical SMILES for [1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-[(3-chlorophenyl)methylsulfanyl]acetate is CC(OC(=O)CSCc1cccc(Cl)c1)C(=O)Nc1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of [1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-[(3-chlorophenyl)methylsulfanyl]acetate?
The InChIKey is BNRDNCQINRRFLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2O5S2/c1-12(18(23)21-15-5-7-16(8-6-15)28(20,24)25)26-17(22)11-27-10-13-3-2-4-14(19)9-13/h2-9,12H,10-11H2,1H3,(H,21,23)(H2,20,24,25).
What are the key properties of [1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-[(3-chlorophenyl)methylsulfanyl]acetate?
[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-[(3-chlorophenyl)methylsulfanyl]acetate has a molecular weight of 442.95 g/mol, XLogP of 2.79, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-[(3-chlorophenyl)methylsulfanyl]acetate is sourced from PubChem (CID 42981287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).