N-[1-(3,4-difluorophenyl)-1-hydroxypropan-2-yl]-2-methylbutane-1-sulfonamide

C14H21F2NO3S — CID 111753587

IUPACN-[1-(3,4-difluorophenyl)-1-hydroxypropan-2-yl]-2-methylbutane-1-sulfonamide
SMILESCCC(C)CS(=O)(=O)NC(C)C(O)c1ccc(F)c(F)c1
InChIInChI=1S/C14H21F2NO3S/c1-4-9(2)8-21(19,20)17-10(3)14(18)11-5-6-12(15)13(16)7-11/h5-7,9-10,14,17-18H,4,8H2,1-3H3
InChIKeyBUXHERTXEIMJRV-UHFFFAOYSA-N
MW321.39 g/mol
LogP2.35
Rot. Bonds7

About N-[1-(3,4-difluorophenyl)-1-hydroxypropan-2-yl]-2-methylbutane-1-sulfonamide

N-[1-(3,4-difluorophenyl)-1-hydroxypropan-2-yl]-2-methylbutane-1-sulfonamide (PubChem CID 111753587) has the molecular formula C14H21F2NO3S and a molecular weight of 321.39 g/mol. Its IUPAC name is N-[1-(3,4-difluorophenyl)-1-hydroxypropan-2-yl]-2-methylbutane-1-sulfonamide.

Molecular Properties

Compound NameN-[1-(3,4-difluorophenyl)-1-hydroxypropan-2-yl]-2-methylbutane-1-sulfonamide
PubChem CID111753587
Molecular FormulaC14H21F2NO3S
Molecular Weight321.39 g/mol
Exact Mass321.12
IUPAC NameN-[1-(3,4-difluorophenyl)-1-hydroxypropan-2-yl]-2-methylbutane-1-sulfonamide
SMILESCCC(C)CS(=O)(=O)NC(C)C(O)c1ccc(F)c(F)c1
InChIInChI=1S/C14H21F2NO3S/c1-4-9(2)8-21(19,20)17-10(3)14(18)11-5-6-12(15)13(16)7-11/h5-7,9-10,14,17-18H,4,8H2,1-3H3
InChIKeyBUXHERTXEIMJRV-UHFFFAOYSA-N
XLogP2.35
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.39
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze N-[1-(3,4-difluorophenyl)-1-hydroxypropan-2-yl]-2-methylbutane-1-sulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3,4-difluorophenyl)-2-(propylamino)propan-1-ol
CID 82316258
1-(3,4-difluorophenyl)-2-(ethylamino)-3-methylbutan-1-ol
CID 82316344
(1R)-1-(3,4-difluorophenyl)propan-1-ol
CID 58995112
(1R)-1-(3,4-difluorophenyl)propan-1-ol;(1S)-1-(3,4-difluorophenyl)propan-1-ol
CID 159931966
1-(3,4-difluorophenyl)-2-[(6-ethyl-2-methylpyrimidin-4-yl)amino]propan-1-ol
CID 133461614
1-[1-(3,4-difluorophenyl)-1-hydroxypropan-2-yl]-3-[2-[ethyl(propan-2-yl)amino]ethyl]urea
CID 111751065
N-[1-(3,4-difluorophenyl)ethyl]-2-ethylbutanamide
CID 78778244
4-[[1-(3,4-difluorophenyl)-1-hydroxypropan-2-yl]amino]pentan-1-ol
CID 110011197
2-chloro-1-(3,4-difluorophenyl)propan-1-ol
CID 116863660
N-[1-(3,4-difluorophenyl)ethyl]methanesulfonamide
CID 47121816
ethyl 4-(3,4-difluorophenyl)-4-hydroxy-3-methylbutanoate
CID 146576795
(1S,2R)-2-[[4-(diethylamino)phenyl]methylamino]-1-(3,4-difluorophenyl)propan-1-ol
CID 124683676

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,4-difluorophenyl)-1-hydroxypropan-2-yl]-2-methylbutane-1-sulfonamide?
The IUPAC name of N-[1-(3,4-difluorophenyl)-1-hydroxypropan-2-yl]-2-methylbutane-1-sulfonamide (CID 111753587) is N-[1-(3,4-difluorophenyl)-1-hydroxypropan-2-yl]-2-methylbutane-1-sulfonamide.
What is the SMILES notation for N-[1-(3,4-difluorophenyl)-1-hydroxypropan-2-yl]-2-methylbutane-1-sulfonamide?
The canonical SMILES for N-[1-(3,4-difluorophenyl)-1-hydroxypropan-2-yl]-2-methylbutane-1-sulfonamide is CCC(C)CS(=O)(=O)NC(C)C(O)c1ccc(F)c(F)c1.
What is the InChIKey of N-[1-(3,4-difluorophenyl)-1-hydroxypropan-2-yl]-2-methylbutane-1-sulfonamide?
The InChIKey is BUXHERTXEIMJRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F2NO3S/c1-4-9(2)8-21(19,20)17-10(3)14(18)11-5-6-12(15)13(16)7-11/h5-7,9-10,14,17-18H,4,8H2,1-3H3.
What are the key properties of N-[1-(3,4-difluorophenyl)-1-hydroxypropan-2-yl]-2-methylbutane-1-sulfonamide?
N-[1-(3,4-difluorophenyl)-1-hydroxypropan-2-yl]-2-methylbutane-1-sulfonamide has a molecular weight of 321.39 g/mol, XLogP of 2.35, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,4-difluorophenyl)-1-hydroxypropan-2-yl]-2-methylbutane-1-sulfonamide is sourced from PubChem (CID 111753587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).