3-(4-aminophenyl)sulfonyl-2-(4-methylimidazol-1-yl)propan-1-ol

C13H17N3O3S — CID 164615710

IUPAC3-(4-aminophenyl)sulfonyl-2-(4-methylimidazol-1-yl)propan-1-ol
SMILESCc1cn(C(CO)CS(=O)(=O)c2ccc(N)cc2)cn1
InChIInChI=1S/C13H17N3O3S/c1-10-6-16(9-15-10)12(7-17)8-20(18,19)13-4-2-11(14)3-5-13/h2-6,9,12,17H,7-8,14H2,1H3
InChIKeyHLBYVLFAIBGIQN-UHFFFAOYSA-N
MW295.36 g/mol
LogP0.78
Rot. Bonds5

About 3-(4-aminophenyl)sulfonyl-2-(4-methylimidazol-1-yl)propan-1-ol

3-(4-aminophenyl)sulfonyl-2-(4-methylimidazol-1-yl)propan-1-ol (PubChem CID 164615710) has the molecular formula C13H17N3O3S and a molecular weight of 295.36 g/mol. Its IUPAC name is 3-(4-aminophenyl)sulfonyl-2-(4-methylimidazol-1-yl)propan-1-ol.

Molecular Properties

Compound Name3-(4-aminophenyl)sulfonyl-2-(4-methylimidazol-1-yl)propan-1-ol
PubChem CID164615710
Molecular FormulaC13H17N3O3S
Molecular Weight295.36 g/mol
Exact Mass295.10
IUPAC Name3-(4-aminophenyl)sulfonyl-2-(4-methylimidazol-1-yl)propan-1-ol
SMILESCc1cn(C(CO)CS(=O)(=O)c2ccc(N)cc2)cn1
InChIInChI=1S/C13H17N3O3S/c1-10-6-16(9-15-10)12(7-17)8-20(18,19)13-4-2-11(14)3-5-13/h2-6,9,12,17H,7-8,14H2,1H3
InChIKeyHLBYVLFAIBGIQN-UHFFFAOYSA-N
XLogP0.78
TPSA98.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-aminophenyl)sulfonyl-2-(4-methylimidazol-1-yl)propan-1-ol?
The IUPAC name of 3-(4-aminophenyl)sulfonyl-2-(4-methylimidazol-1-yl)propan-1-ol (CID 164615710) is 3-(4-aminophenyl)sulfonyl-2-(4-methylimidazol-1-yl)propan-1-ol.
What is the SMILES notation for 3-(4-aminophenyl)sulfonyl-2-(4-methylimidazol-1-yl)propan-1-ol?
The canonical SMILES for 3-(4-aminophenyl)sulfonyl-2-(4-methylimidazol-1-yl)propan-1-ol is Cc1cn(C(CO)CS(=O)(=O)c2ccc(N)cc2)cn1.
What is the InChIKey of 3-(4-aminophenyl)sulfonyl-2-(4-methylimidazol-1-yl)propan-1-ol?
The InChIKey is HLBYVLFAIBGIQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3S/c1-10-6-16(9-15-10)12(7-17)8-20(18,19)13-4-2-11(14)3-5-13/h2-6,9,12,17H,7-8,14H2,1H3.
What are the key properties of 3-(4-aminophenyl)sulfonyl-2-(4-methylimidazol-1-yl)propan-1-ol?
3-(4-aminophenyl)sulfonyl-2-(4-methylimidazol-1-yl)propan-1-ol has a molecular weight of 295.36 g/mol, XLogP of 0.78, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-aminophenyl)sulfonyl-2-(4-methylimidazol-1-yl)propan-1-ol is sourced from PubChem (CID 164615710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).