1-(4-chlorophenyl)sulfonyl-3-(2-methoxyethylamino)propan-2-ol

C12H18ClNO4S — CID 115476465

IUPAC1-(4-chlorophenyl)sulfonyl-3-(2-methoxyethylamino)propan-2-ol
SMILESCOCCNCC(O)CS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C12H18ClNO4S/c1-18-7-6-14-8-11(15)9-19(16,17)12-4-2-10(13)3-5-12/h2-5,11,14-15H,6-9H2,1H3
InChIKeyKGSKEHFITGAVSS-UHFFFAOYSA-N
MW307.80 g/mol
LogP0.71
Rot. Bonds8

About 1-(4-chlorophenyl)sulfonyl-3-(2-methoxyethylamino)propan-2-ol

1-(4-chlorophenyl)sulfonyl-3-(2-methoxyethylamino)propan-2-ol (PubChem CID 115476465) has the molecular formula C12H18ClNO4S and a molecular weight of 307.80 g/mol. Its IUPAC name is 1-(4-chlorophenyl)sulfonyl-3-(2-methoxyethylamino)propan-2-ol.

Molecular Properties

Compound Name1-(4-chlorophenyl)sulfonyl-3-(2-methoxyethylamino)propan-2-ol
PubChem CID115476465
Molecular FormulaC12H18ClNO4S
Molecular Weight307.80 g/mol
Exact Mass307.06
IUPAC Name1-(4-chlorophenyl)sulfonyl-3-(2-methoxyethylamino)propan-2-ol
SMILESCOCCNCC(O)CS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C12H18ClNO4S/c1-18-7-6-14-8-11(15)9-19(16,17)12-4-2-10(13)3-5-12/h2-5,11,14-15H,6-9H2,1H3
InChIKeyKGSKEHFITGAVSS-UHFFFAOYSA-N
XLogP0.71
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.80
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(2,5-dichlorophenyl)sulfonyl-3-(2-methoxyethylamino)propan-2-ol
CID 115476512
1-(4-chlorophenyl)sulfinyl-3-(2-methoxyethylamino)propan-2-ol
CID 113318003
1-(3,4-dichlorophenyl)sulfonyl-3-(propylamino)propan-2-ol
CID 115476449
(2S)-1-(benzenesulfonyl)-3-(propylamino)propan-2-ol
CID 155698618
1-(4-chlorophenyl)sulfonyl-3-methylbutan-2-ol
CID 106584897
1-[2-(4-chlorophenoxy)ethylamino]-3-(4-methylsulfonylphenoxy)propan-2-ol
CID 22766037
(2R)-1-(4-chlorophenyl)sulfonylpropan-2-ol
CID 131862935
1-(ethylamino)-3-(4-propan-2-ylphenyl)sulfonylpropan-2-ol
CID 115476457
1-(2-methoxyethylamino)-3-[(2-methylphenyl)methylsulfonyl]propan-2-ol
CID 115476755
3-(4-chlorophenyl)-4-(2-methoxyethylamino)butan-2-one;ethane
CID 143607230
1-(3,4-difluorophenyl)sulfonyl-3-(2-methylpropylamino)propan-2-ol
CID 115476603
1-(benzenesulfonyl)-3-methoxypropan-2-ol
CID 107508907

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)sulfonyl-3-(2-methoxyethylamino)propan-2-ol?
The IUPAC name of 1-(4-chlorophenyl)sulfonyl-3-(2-methoxyethylamino)propan-2-ol (CID 115476465) is 1-(4-chlorophenyl)sulfonyl-3-(2-methoxyethylamino)propan-2-ol.
What is the SMILES notation for 1-(4-chlorophenyl)sulfonyl-3-(2-methoxyethylamino)propan-2-ol?
The canonical SMILES for 1-(4-chlorophenyl)sulfonyl-3-(2-methoxyethylamino)propan-2-ol is COCCNCC(O)CS(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)sulfonyl-3-(2-methoxyethylamino)propan-2-ol?
The InChIKey is KGSKEHFITGAVSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClNO4S/c1-18-7-6-14-8-11(15)9-19(16,17)12-4-2-10(13)3-5-12/h2-5,11,14-15H,6-9H2,1H3.
What are the key properties of 1-(4-chlorophenyl)sulfonyl-3-(2-methoxyethylamino)propan-2-ol?
1-(4-chlorophenyl)sulfonyl-3-(2-methoxyethylamino)propan-2-ol has a molecular weight of 307.80 g/mol, XLogP of 0.71, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)sulfonyl-3-(2-methoxyethylamino)propan-2-ol is sourced from PubChem (CID 115476465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).