3-methoxy-N-[4,4,4-trifluoro-1-hydroxy-3-(trifluoromethyl)butan-2-yl]benzenesulfonamide

C12H13F6NO4S — CID 24765548

IUPAC3-methoxy-N-[4,4,4-trifluoro-1-hydroxy-3-(trifluoromethyl)butan-2-yl]benzenesulfonamide
SMILESCOc1cccc(S(=O)(=O)NC(CO)C(C(F)(F)F)C(F)(F)F)c1
InChIInChI=1S/C12H13F6NO4S/c1-23-7-3-2-4-8(5-7)24(21,22)19-9(6-20)10(11(13,14)15)12(16,17)18/h2-5,9-10,19-20H,6H2,1H3
InChIKeyZPAIGBUFSZDVAW-UHFFFAOYSA-N
MW381.29 g/mol
LogP2.08
Rot. Bonds6

About 3-methoxy-N-[4,4,4-trifluoro-1-hydroxy-3-(trifluoromethyl)butan-2-yl]benzenesulfonamide

3-methoxy-N-[4,4,4-trifluoro-1-hydroxy-3-(trifluoromethyl)butan-2-yl]benzenesulfonamide (PubChem CID 24765548) has the molecular formula C12H13F6NO4S and a molecular weight of 381.29 g/mol. Its IUPAC name is 3-methoxy-N-[4,4,4-trifluoro-1-hydroxy-3-(trifluoromethyl)butan-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name3-methoxy-N-[4,4,4-trifluoro-1-hydroxy-3-(trifluoromethyl)butan-2-yl]benzenesulfonamide
PubChem CID24765548
Molecular FormulaC12H13F6NO4S
Molecular Weight381.29 g/mol
Exact Mass381.05
IUPAC Name3-methoxy-N-[4,4,4-trifluoro-1-hydroxy-3-(trifluoromethyl)butan-2-yl]benzenesulfonamide
SMILESCOc1cccc(S(=O)(=O)NC(CO)C(C(F)(F)F)C(F)(F)F)c1
InChIInChI=1S/C12H13F6NO4S/c1-23-7-3-2-4-8(5-7)24(21,22)19-9(6-20)10(11(13,14)15)12(16,17)18/h2-5,9-10,19-20H,6H2,1H3
InChIKeyZPAIGBUFSZDVAW-UHFFFAOYSA-N
XLogP2.08
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.29
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-3-hydroxy-2-[(3-methoxyphenyl)sulfonylamino]propanoic acid
CID 69117008
N-(2-hydroxy-1-phenylethyl)-3-methoxybenzenesulfonamide
CID 81265322
N-[(1S)-2-hydroxy-1-phenylethyl]-3-methoxybenzenesulfonamide
CID 107863541
N-(1-amino-3-methylbutan-2-yl)-3-methoxybenzenesulfonamide
CID 81259771
methyl 2-[(3-methoxyphenyl)sulfonylamino]propanoate
CID 81260226
N-(2-hydroxyethyl)-3-methoxybenzenesulfonamide
CID 81258228
N-(1-hydroxypentan-3-yl)-3-(trifluoromethoxy)benzenesulfonamide
CID 115755279
N-tert-butyl-3-methoxybenzenesulfonamide
CID 10752756
N-(3-methoxyphenyl)-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide
CID 112768427
2-[(3-methoxyphenyl)sulfonylamino]-3-phenylpropanoate
CID 4075518
(2S)-5-amino-2-[(3-methoxyphenyl)sulfonylamino]-5-oxopentanoic acid
CID 81264713
2-cyclopropyl-2-[(3-methoxyphenyl)sulfonylamino]acetic acid
CID 81258396

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-N-[4,4,4-trifluoro-1-hydroxy-3-(trifluoromethyl)butan-2-yl]benzenesulfonamide?
The IUPAC name of 3-methoxy-N-[4,4,4-trifluoro-1-hydroxy-3-(trifluoromethyl)butan-2-yl]benzenesulfonamide (CID 24765548) is 3-methoxy-N-[4,4,4-trifluoro-1-hydroxy-3-(trifluoromethyl)butan-2-yl]benzenesulfonamide.
What is the SMILES notation for 3-methoxy-N-[4,4,4-trifluoro-1-hydroxy-3-(trifluoromethyl)butan-2-yl]benzenesulfonamide?
The canonical SMILES for 3-methoxy-N-[4,4,4-trifluoro-1-hydroxy-3-(trifluoromethyl)butan-2-yl]benzenesulfonamide is COc1cccc(S(=O)(=O)NC(CO)C(C(F)(F)F)C(F)(F)F)c1.
What is the InChIKey of 3-methoxy-N-[4,4,4-trifluoro-1-hydroxy-3-(trifluoromethyl)butan-2-yl]benzenesulfonamide?
The InChIKey is ZPAIGBUFSZDVAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F6NO4S/c1-23-7-3-2-4-8(5-7)24(21,22)19-9(6-20)10(11(13,14)15)12(16,17)18/h2-5,9-10,19-20H,6H2,1H3.
What are the key properties of 3-methoxy-N-[4,4,4-trifluoro-1-hydroxy-3-(trifluoromethyl)butan-2-yl]benzenesulfonamide?
3-methoxy-N-[4,4,4-trifluoro-1-hydroxy-3-(trifluoromethyl)butan-2-yl]benzenesulfonamide has a molecular weight of 381.29 g/mol, XLogP of 2.08, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-N-[4,4,4-trifluoro-1-hydroxy-3-(trifluoromethyl)butan-2-yl]benzenesulfonamide is sourced from PubChem (CID 24765548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).