1-(N-ethyl-3-methoxyanilino)-3-sulfonylpropan-2-ol

C12H17NO4S — CID 151238231

IUPAC1-(N-ethyl-3-methoxyanilino)-3-sulfonylpropan-2-ol
SMILESCCN(CC(O)C=S(=O)=O)c1cccc(OC)c1
InChIInChI=1S/C12H17NO4S/c1-3-13(8-11(14)9-18(15)16)10-5-4-6-12(7-10)17-2/h4-7,9,11,14H,3,8H2,1-2H3
InChIKeyNPTBSABJFSPKCE-UHFFFAOYSA-N
MW271.34 g/mol
LogP0.56
Rot. Bonds6

About 1-(N-ethyl-3-methoxyanilino)-3-sulfonylpropan-2-ol

1-(N-ethyl-3-methoxyanilino)-3-sulfonylpropan-2-ol (PubChem CID 151238231) has the molecular formula C12H17NO4S and a molecular weight of 271.34 g/mol. Its IUPAC name is 1-(N-ethyl-3-methoxyanilino)-3-sulfonylpropan-2-ol.

Molecular Properties

Compound Name1-(N-ethyl-3-methoxyanilino)-3-sulfonylpropan-2-ol
PubChem CID151238231
Molecular FormulaC12H17NO4S
Molecular Weight271.34 g/mol
Exact Mass271.09
IUPAC Name1-(N-ethyl-3-methoxyanilino)-3-sulfonylpropan-2-ol
SMILESCCN(CC(O)C=S(=O)=O)c1cccc(OC)c1
InChIInChI=1S/C12H17NO4S/c1-3-13(8-11(14)9-18(15)16)10-5-4-6-12(7-10)17-2/h4-7,9,11,14H,3,8H2,1-2H3
InChIKeyNPTBSABJFSPKCE-UHFFFAOYSA-N
XLogP0.56
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

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3-(N-ethyl-3-methoxyanilino)propanenitrile
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1-[3-(diethylamino)phenoxy]propan-2-ol
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N-[[4-[2-(dimethylamino)-2-methylpropyl]phenyl]methyl]-N-ethyl-3-methoxyaniline
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Frequently Asked Questions

What is the IUPAC name of 1-(N-ethyl-3-methoxyanilino)-3-sulfonylpropan-2-ol?
The IUPAC name of 1-(N-ethyl-3-methoxyanilino)-3-sulfonylpropan-2-ol (CID 151238231) is 1-(N-ethyl-3-methoxyanilino)-3-sulfonylpropan-2-ol.
What is the SMILES notation for 1-(N-ethyl-3-methoxyanilino)-3-sulfonylpropan-2-ol?
The canonical SMILES for 1-(N-ethyl-3-methoxyanilino)-3-sulfonylpropan-2-ol is CCN(CC(O)C=S(=O)=O)c1cccc(OC)c1.
What is the InChIKey of 1-(N-ethyl-3-methoxyanilino)-3-sulfonylpropan-2-ol?
The InChIKey is NPTBSABJFSPKCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4S/c1-3-13(8-11(14)9-18(15)16)10-5-4-6-12(7-10)17-2/h4-7,9,11,14H,3,8H2,1-2H3.
What are the key properties of 1-(N-ethyl-3-methoxyanilino)-3-sulfonylpropan-2-ol?
1-(N-ethyl-3-methoxyanilino)-3-sulfonylpropan-2-ol has a molecular weight of 271.34 g/mol, XLogP of 0.56, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(N-ethyl-3-methoxyanilino)-3-sulfonylpropan-2-ol is sourced from PubChem (CID 151238231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).