[(2S)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 4-methylsulfanylbenzoate

C17H18N2O5S2 — CID 8507698

IUPAC[(2S)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 4-methylsulfanylbenzoate
SMILESCSc1ccc(C(=O)O[C@@H](C)C(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1
InChIInChI=1S/C17H18N2O5S2/c1-11(24-17(21)12-3-7-14(25-2)8-4-12)16(20)19-13-5-9-15(10-6-13)26(18,22)23/h3-11H,1-2H3,(H,19,20)(H2,18,22,23)/t11-/m0/s1
InChIKeyMFIWGOKKTWHPKH-NSHDSACASA-N
MW394.47 g/mol
LogP2.24
Rot. Bonds6

About [(2S)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 4-methylsulfanylbenzoate

[(2S)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 4-methylsulfanylbenzoate (PubChem CID 8507698) has the molecular formula C17H18N2O5S2 and a molecular weight of 394.47 g/mol. Its IUPAC name is [(2S)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 4-methylsulfanylbenzoate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 4-methylsulfanylbenzoate
PubChem CID8507698
Molecular FormulaC17H18N2O5S2
Molecular Weight394.47 g/mol
Exact Mass394.07
IUPAC Name[(2S)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 4-methylsulfanylbenzoate
SMILESCSc1ccc(C(=O)O[C@@H](C)C(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1
InChIInChI=1S/C17H18N2O5S2/c1-11(24-17(21)12-3-7-14(25-2)8-4-12)16(20)19-13-5-9-15(10-6-13)26(18,22)23/h3-11H,1-2H3,(H,19,20)(H2,18,22,23)/t11-/m0/s1
InChIKeyMFIWGOKKTWHPKH-NSHDSACASA-N
XLogP2.24
TPSA115.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[(2S)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] pyridine-4-carboxylate
CID 7783819
[(2R)-1-(4-bromoanilino)-1-oxopropan-2-yl] 4-methylsulfanylbenzoate
CID 8507617
[(2R)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 4-(methoxymethyl)benzoate
CID 7488811
[(2R)-1-[4-(difluoromethylsulfanyl)anilino]-1-oxopropan-2-yl] 4-methylsulfanylbenzoate
CID 8994548
[(2R)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 4-propoxybenzoate
CID 7211739
[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 6-methylpyridine-3-carboxylate
CID 55510315
[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 3-acetamidobenzoate
CID 55315726
[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 4-methylsulfonylbenzoate
CID 7744756
[(2S)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 4-methylsulfanylbenzoate
CID 8507813
[(2R)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2,4-dimethylbenzoate
CID 7796078
[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-bromobenzoate
CID 16539796
[1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl] 4-fluorobenzoate
CID 24686418

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 4-methylsulfanylbenzoate?
The IUPAC name of [(2S)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 4-methylsulfanylbenzoate (CID 8507698) is [(2S)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 4-methylsulfanylbenzoate.
What is the SMILES notation for [(2S)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 4-methylsulfanylbenzoate?
The canonical SMILES for [(2S)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 4-methylsulfanylbenzoate is CSc1ccc(C(=O)O[C@@H](C)C(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1.
What is the InChIKey of [(2S)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 4-methylsulfanylbenzoate?
The InChIKey is MFIWGOKKTWHPKH-NSHDSACASA-N. The full InChI is InChI=1S/C17H18N2O5S2/c1-11(24-17(21)12-3-7-14(25-2)8-4-12)16(20)19-13-5-9-15(10-6-13)26(18,22)23/h3-11H,1-2H3,(H,19,20)(H2,18,22,23)/t11-/m0/s1.
What are the key properties of [(2S)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 4-methylsulfanylbenzoate?
[(2S)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 4-methylsulfanylbenzoate has a molecular weight of 394.47 g/mol, XLogP of 2.24, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 4-methylsulfanylbenzoate is sourced from PubChem (CID 8507698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).