4-[[2-hydroxy-2-(4-methylsulfonylphenyl)ethyl]amino]-3-methylbutan-1-ol

C14H23NO4S — CID 66090470

IUPAC4-[[2-hydroxy-2-(4-methylsulfonylphenyl)ethyl]amino]-3-methylbutan-1-ol
SMILESCC(CCO)CNCC(O)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C14H23NO4S/c1-11(7-8-16)9-15-10-14(17)12-3-5-13(6-4-12)20(2,18)19/h3-6,11,14-17H,7-10H2,1-2H3
InChIKeyKSGUGZPOFQYTHK-UHFFFAOYSA-N
MW301.41 g/mol
LogP0.73
Rot. Bonds8

About 4-[[2-hydroxy-2-(4-methylsulfonylphenyl)ethyl]amino]-3-methylbutan-1-ol

4-[[2-hydroxy-2-(4-methylsulfonylphenyl)ethyl]amino]-3-methylbutan-1-ol (PubChem CID 66090470) has the molecular formula C14H23NO4S and a molecular weight of 301.41 g/mol. Its IUPAC name is 4-[[2-hydroxy-2-(4-methylsulfonylphenyl)ethyl]amino]-3-methylbutan-1-ol.

Molecular Properties

Compound Name4-[[2-hydroxy-2-(4-methylsulfonylphenyl)ethyl]amino]-3-methylbutan-1-ol
PubChem CID66090470
Molecular FormulaC14H23NO4S
Molecular Weight301.41 g/mol
Exact Mass301.13
IUPAC Name4-[[2-hydroxy-2-(4-methylsulfonylphenyl)ethyl]amino]-3-methylbutan-1-ol
SMILESCC(CCO)CNCC(O)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C14H23NO4S/c1-11(7-8-16)9-15-10-14(17)12-3-5-13(6-4-12)20(2,18)19/h3-6,11,14-17H,7-10H2,1-2H3
InChIKeyKSGUGZPOFQYTHK-UHFFFAOYSA-N
XLogP0.73
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.41
LogP ≤ 50.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 60969570
4-[[2-hydroxy-2-[4-(2-methylpropyl)phenyl]ethyl]amino]-3-methylbutan-1-ol
CID 66091850
2-[[2-hydroxy-2-(4-methylsulfonylphenyl)ethyl]amino]acetamide
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2-(5-methylhexylamino)-1-(4-methylsulfonylphenyl)ethanol
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1-(4-methylsulfonylphenyl)-2-[(4-propan-2-ylphenyl)methylamino]ethanol
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1-(4-methylsulfonylphenyl)-2-(2-propan-2-yloxyethylamino)ethanol
CID 104760199
4-[[2-hydroxy-2-(4-methylsulfonylphenyl)ethyl]amino]butanamide
CID 60909521
2-(hexan-2-ylamino)-1-(4-methylsulfonylphenyl)ethanol
CID 62200407
1-(4-methylsulfonylphenyl)-2-(1-phenylethylamino)ethanol
CID 110896898
1-(4-methylsulfonylphenyl)-2-(4,4,4-trifluorobutylamino)ethanol
CID 115518341
2-[(1-methylpyrrolidin-3-yl)methylamino]-1-(4-methylsulfonylphenyl)ethanol
CID 60908996
2-(3-ethylpentan-3-ylamino)-1-(4-methylsulfonylphenyl)ethanol
CID 65039226

Frequently Asked Questions

What is the IUPAC name of 4-[[2-hydroxy-2-(4-methylsulfonylphenyl)ethyl]amino]-3-methylbutan-1-ol?
The IUPAC name of 4-[[2-hydroxy-2-(4-methylsulfonylphenyl)ethyl]amino]-3-methylbutan-1-ol (CID 66090470) is 4-[[2-hydroxy-2-(4-methylsulfonylphenyl)ethyl]amino]-3-methylbutan-1-ol.
What is the SMILES notation for 4-[[2-hydroxy-2-(4-methylsulfonylphenyl)ethyl]amino]-3-methylbutan-1-ol?
The canonical SMILES for 4-[[2-hydroxy-2-(4-methylsulfonylphenyl)ethyl]amino]-3-methylbutan-1-ol is CC(CCO)CNCC(O)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 4-[[2-hydroxy-2-(4-methylsulfonylphenyl)ethyl]amino]-3-methylbutan-1-ol?
The InChIKey is KSGUGZPOFQYTHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO4S/c1-11(7-8-16)9-15-10-14(17)12-3-5-13(6-4-12)20(2,18)19/h3-6,11,14-17H,7-10H2,1-2H3.
What are the key properties of 4-[[2-hydroxy-2-(4-methylsulfonylphenyl)ethyl]amino]-3-methylbutan-1-ol?
4-[[2-hydroxy-2-(4-methylsulfonylphenyl)ethyl]amino]-3-methylbutan-1-ol has a molecular weight of 301.41 g/mol, XLogP of 0.73, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-hydroxy-2-(4-methylsulfonylphenyl)ethyl]amino]-3-methylbutan-1-ol is sourced from PubChem (CID 66090470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).