[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-(3,4-dimethylphenyl)sulfanylacetate

C19H22N2O5S2 — CID 24982738

IUPAC[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-(3,4-dimethylphenyl)sulfanylacetate
SMILESCc1ccc(SCC(=O)OC(C)C(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1C
InChIInChI=1S/C19H22N2O5S2/c1-12-4-7-16(10-13(12)2)27-11-18(22)26-14(3)19(23)21-15-5-8-17(9-6-15)28(20,24)25/h4-10,14H,11H2,1-3H3,(H,21,23)(H2,20,24,25)
InChIKeyQAEFSAYTGJRRJZ-UHFFFAOYSA-N
MW422.53 g/mol
LogP2.61
Rot. Bonds7

About [1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-(3,4-dimethylphenyl)sulfanylacetate

[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-(3,4-dimethylphenyl)sulfanylacetate (PubChem CID 24982738) has the molecular formula C19H22N2O5S2 and a molecular weight of 422.53 g/mol. Its IUPAC name is [1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-(3,4-dimethylphenyl)sulfanylacetate.

Molecular Properties

Compound Name[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-(3,4-dimethylphenyl)sulfanylacetate
PubChem CID24982738
Molecular FormulaC19H22N2O5S2
Molecular Weight422.53 g/mol
Exact Mass422.10
IUPAC Name[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-(3,4-dimethylphenyl)sulfanylacetate
SMILESCc1ccc(SCC(=O)OC(C)C(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1C
InChIInChI=1S/C19H22N2O5S2/c1-12-4-7-16(10-13(12)2)27-11-18(22)26-14(3)19(23)21-15-5-8-17(9-6-15)28(20,24)25/h4-10,14H,11H2,1-3H3,(H,21,23)(H2,20,24,25)
InChIKeyQAEFSAYTGJRRJZ-UHFFFAOYSA-N
XLogP2.61
TPSA115.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

CID 663942
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CID 2604388
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CID 6215997
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CID 6217722
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CID 7254292
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CID 16496008
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CID 24981951
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CID 24982863
CID 24982863
CID 25163598
CID 25163598
CID 162395521
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CID 4149022
CID 4149022

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-(3,4-dimethylphenyl)sulfanylacetate?
The IUPAC name of [1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-(3,4-dimethylphenyl)sulfanylacetate (CID 24982738) is [1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-(3,4-dimethylphenyl)sulfanylacetate.
What is the SMILES notation for [1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-(3,4-dimethylphenyl)sulfanylacetate?
The canonical SMILES for [1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-(3,4-dimethylphenyl)sulfanylacetate is Cc1ccc(SCC(=O)OC(C)C(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1C.
What is the InChIKey of [1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-(3,4-dimethylphenyl)sulfanylacetate?
The InChIKey is QAEFSAYTGJRRJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O5S2/c1-12-4-7-16(10-13(12)2)27-11-18(22)26-14(3)19(23)21-15-5-8-17(9-6-15)28(20,24)25/h4-10,14H,11H2,1-3H3,(H,21,23)(H2,20,24,25).
What are the key properties of [1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-(3,4-dimethylphenyl)sulfanylacetate?
[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-(3,4-dimethylphenyl)sulfanylacetate has a molecular weight of 422.53 g/mol, XLogP of 2.61, 7 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-(3,4-dimethylphenyl)sulfanylacetate is sourced from PubChem (CID 24982738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).