1-(3,4-difluorophenyl)sulfonyl-3-(2-methylpropylamino)propan-2-ol

C13H19F2NO3S — CID 115476603

IUPAC1-(3,4-difluorophenyl)sulfonyl-3-(2-methylpropylamino)propan-2-ol
SMILESCC(C)CNCC(O)CS(=O)(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C13H19F2NO3S/c1-9(2)6-16-7-10(17)8-20(18,19)11-3-4-12(14)13(15)5-11/h3-5,9-10,16-17H,6-8H2,1-2H3
InChIKeyKWOFFDBKAYHBKW-UHFFFAOYSA-N
MW307.36 g/mol
LogP1.35
Rot. Bonds7

About 1-(3,4-difluorophenyl)sulfonyl-3-(2-methylpropylamino)propan-2-ol

1-(3,4-difluorophenyl)sulfonyl-3-(2-methylpropylamino)propan-2-ol (PubChem CID 115476603) has the molecular formula C13H19F2NO3S and a molecular weight of 307.36 g/mol. Its IUPAC name is 1-(3,4-difluorophenyl)sulfonyl-3-(2-methylpropylamino)propan-2-ol.

Molecular Properties

Compound Name1-(3,4-difluorophenyl)sulfonyl-3-(2-methylpropylamino)propan-2-ol
PubChem CID115476603
Molecular FormulaC13H19F2NO3S
Molecular Weight307.36 g/mol
Exact Mass307.11
IUPAC Name1-(3,4-difluorophenyl)sulfonyl-3-(2-methylpropylamino)propan-2-ol
SMILESCC(C)CNCC(O)CS(=O)(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C13H19F2NO3S/c1-9(2)6-16-7-10(17)8-20(18,19)11-3-4-12(14)13(15)5-11/h3-5,9-10,16-17H,6-8H2,1-2H3
InChIKeyKWOFFDBKAYHBKW-UHFFFAOYSA-N
XLogP1.35
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.36
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-bromophenyl)sulfonyl-3-(2-methylpropylamino)propan-2-ol
CID 115476729
1-(3,4-difluorophenyl)sulfonyl-N-methylbutan-2-amine
CID 64644869
4-[2-(bromomethyl)-3-methylbutyl]sulfonyl-1,2-difluorobenzene
CID 65012976
2-(3,4-difluorophenyl)sulfonylethanol
CID 111104635
1-(3-fluorophenyl)sulfonyl-3-(propan-2-ylamino)propan-2-ol
CID 115477152
1-(4-chlorophenyl)sulfonyl-3-(2-methoxyethylamino)propan-2-ol
CID 115476465
1-(3,4-dichlorophenyl)sulfonyl-3-(propylamino)propan-2-ol
CID 115476449
3,4-difluoro-N-(2-methylpropoxy)benzenesulfonamide
CID 82715795
2-(3,4-difluorophenyl)sulfonyl-N,N-bis(2-methylpropyl)acetamide
CID 86992926
3,4-difluoro-N-(2-hydroxypentyl)benzenesulfonamide
CID 115754475
1-(3-chloro-4-fluorophenyl)sulfinyl-3-(2-methylpropylamino)propan-2-ol
CID 115477533
1-[[2-(3,4-difluorophenyl)-2-hydroxyethyl]amino]-4-methylpentan-2-ol
CID 107152523

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-difluorophenyl)sulfonyl-3-(2-methylpropylamino)propan-2-ol?
The IUPAC name of 1-(3,4-difluorophenyl)sulfonyl-3-(2-methylpropylamino)propan-2-ol (CID 115476603) is 1-(3,4-difluorophenyl)sulfonyl-3-(2-methylpropylamino)propan-2-ol.
What is the SMILES notation for 1-(3,4-difluorophenyl)sulfonyl-3-(2-methylpropylamino)propan-2-ol?
The canonical SMILES for 1-(3,4-difluorophenyl)sulfonyl-3-(2-methylpropylamino)propan-2-ol is CC(C)CNCC(O)CS(=O)(=O)c1ccc(F)c(F)c1.
What is the InChIKey of 1-(3,4-difluorophenyl)sulfonyl-3-(2-methylpropylamino)propan-2-ol?
The InChIKey is KWOFFDBKAYHBKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F2NO3S/c1-9(2)6-16-7-10(17)8-20(18,19)11-3-4-12(14)13(15)5-11/h3-5,9-10,16-17H,6-8H2,1-2H3.
What are the key properties of 1-(3,4-difluorophenyl)sulfonyl-3-(2-methylpropylamino)propan-2-ol?
1-(3,4-difluorophenyl)sulfonyl-3-(2-methylpropylamino)propan-2-ol has a molecular weight of 307.36 g/mol, XLogP of 1.35, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-difluorophenyl)sulfonyl-3-(2-methylpropylamino)propan-2-ol is sourced from PubChem (CID 115476603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).