[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 3-acetamidobenzoate

C18H19N3O6S — CID 55315726

IUPAC[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 3-acetamidobenzoate
SMILESCC(=O)Nc1cccc(C(=O)OC(C)C(=O)Nc2ccc(S(N)(=O)=O)cc2)c1
InChIInChI=1S/C18H19N3O6S/c1-11(17(23)21-14-6-8-16(9-7-14)28(19,25)26)27-18(24)13-4-3-5-15(10-13)20-12(2)22/h3-11H,1-2H3,(H,20,22)(H,21,23)(H2,19,25,26)
InChIKeyPQWJXTJLRKCGQF-UHFFFAOYSA-N
MW405.43 g/mol
LogP1.48
Rot. Bonds6

About [1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 3-acetamidobenzoate

[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 3-acetamidobenzoate (PubChem CID 55315726) has the molecular formula C18H19N3O6S and a molecular weight of 405.43 g/mol. Its IUPAC name is [1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 3-acetamidobenzoate.

Molecular Properties

Compound Name[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 3-acetamidobenzoate
PubChem CID55315726
Molecular FormulaC18H19N3O6S
Molecular Weight405.43 g/mol
Exact Mass405.10
IUPAC Name[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 3-acetamidobenzoate
SMILESCC(=O)Nc1cccc(C(=O)OC(C)C(=O)Nc2ccc(S(N)(=O)=O)cc2)c1
InChIInChI=1S/C18H19N3O6S/c1-11(17(23)21-14-6-8-16(9-7-14)28(19,25)26)27-18(24)13-4-3-5-15(10-13)20-12(2)22/h3-11H,1-2H3,(H,20,22)(H,21,23)(H2,19,25,26)
InChIKeyPQWJXTJLRKCGQF-UHFFFAOYSA-N
XLogP1.48
TPSA144.66 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.43
LogP ≤ 51.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-acetamidobenzoate
CID 7842363
[(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 3-acetamidobenzoate
CID 7842519
[(2S)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] pyridine-4-carboxylate
CID 7783819
[(2S)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 3-acetamidobenzoate
CID 41323985
[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 3-(azepan-1-ylsulfonyl)benzoate
CID 24982896
[1-oxo-1-(3-sulfamoylanilino)propan-2-yl] 3-(dimethylamino)benzoate
CID 46619536
[1-(4-carbamoylanilino)-1-oxopropan-2-yl] 3-methylsulfonylbenzoate
CID 154754103
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 3-(carbamoylamino)benzoate
CID 8803967
[(2S)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 4-methylsulfanylbenzoate
CID 8507698
[1-oxo-1-(3-sulfamoylanilino)propan-2-yl] 4-ethylbenzoate
CID 55416915
[(2R)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 4-(methoxymethyl)benzoate
CID 7488811
[1-(3-acetylanilino)-1-oxopropan-2-yl] 3-methylbenzoate
CID 6915148

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 3-acetamidobenzoate?
The IUPAC name of [1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 3-acetamidobenzoate (CID 55315726) is [1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 3-acetamidobenzoate.
What is the SMILES notation for [1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 3-acetamidobenzoate?
The canonical SMILES for [1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 3-acetamidobenzoate is CC(=O)Nc1cccc(C(=O)OC(C)C(=O)Nc2ccc(S(N)(=O)=O)cc2)c1.
What is the InChIKey of [1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 3-acetamidobenzoate?
The InChIKey is PQWJXTJLRKCGQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O6S/c1-11(17(23)21-14-6-8-16(9-7-14)28(19,25)26)27-18(24)13-4-3-5-15(10-13)20-12(2)22/h3-11H,1-2H3,(H,20,22)(H,21,23)(H2,19,25,26).
What are the key properties of [1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 3-acetamidobenzoate?
[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 3-acetamidobenzoate has a molecular weight of 405.43 g/mol, XLogP of 1.48, 6 rotatable bonds, 3 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] 3-acetamidobenzoate is sourced from PubChem (CID 55315726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).