1-(3-amino-2,4-difluorophenyl)sulfonyl-4-methylazepan-4-ol

C13H18F2N2O3S — CID 107403521

IUPAC1-(3-amino-2,4-difluorophenyl)sulfonyl-4-methylazepan-4-ol
SMILESCC1(O)CCCN(S(=O)(=O)c2ccc(F)c(N)c2F)CC1
InChIInChI=1S/C13H18F2N2O3S/c1-13(18)5-2-7-17(8-6-13)21(19,20)10-4-3-9(14)12(16)11(10)15/h3-4,18H,2,5-8,16H2,1H3
InChIKeyVOTPOWUOTMVMAN-UHFFFAOYSA-N
MW320.36 g/mol
LogP1.47
Rot. Bonds2

About 1-(3-amino-2,4-difluorophenyl)sulfonyl-4-methylazepan-4-ol

1-(3-amino-2,4-difluorophenyl)sulfonyl-4-methylazepan-4-ol (PubChem CID 107403521) has the molecular formula C13H18F2N2O3S and a molecular weight of 320.36 g/mol. Its IUPAC name is 1-(3-amino-2,4-difluorophenyl)sulfonyl-4-methylazepan-4-ol.

Molecular Properties

Compound Name1-(3-amino-2,4-difluorophenyl)sulfonyl-4-methylazepan-4-ol
PubChem CID107403521
Molecular FormulaC13H18F2N2O3S
Molecular Weight320.36 g/mol
Exact Mass320.10
IUPAC Name1-(3-amino-2,4-difluorophenyl)sulfonyl-4-methylazepan-4-ol
SMILESCC1(O)CCCN(S(=O)(=O)c2ccc(F)c(N)c2F)CC1
InChIInChI=1S/C13H18F2N2O3S/c1-13(18)5-2-7-17(8-6-13)21(19,20)10-4-3-9(14)12(16)11(10)15/h3-4,18H,2,5-8,16H2,1H3
InChIKeyVOTPOWUOTMVMAN-UHFFFAOYSA-N
XLogP1.47
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.36
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-(3-amino-2,4-difluorophenyl)sulfonyl-4-methylazepan-4-ol 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-amino-2,4-difluorophenyl)sulfonyl-4-methylpiperidin-4-ol
CID 107343719
1-(3-amino-4-bromo-5-chloro-2-fluorophenyl)sulfonyl-4-methylpiperidin-4-ol
CID 103077595
1-(2-amino-3,6-dimethylphenyl)sulfonyl-4-methylazepan-4-ol
CID 107403545
1-(3-amino-5-fluoro-4-methylphenyl)sulfonyl-4-methylazepan-4-ol
CID 107403556
4-(3-amino-2,4-difluorophenyl)sulfonyl-1-methyl-1,4-diazepan-2-one
CID 107343955
2,6-difluoro-3-(3-methylpiperidin-1-yl)sulfonylaniline
CID 107342987
2-(4-hydroxy-4-methylazepan-1-yl)sulfonylbenzenecarbothioamide
CID 107404607
1-(benzenesulfonyl)-4-methylazepan-4-ol
CID 107407045
1-(2-chloro-4-fluorophenyl)sulfonyl-4-methylpiperidin-4-ol
CID 81103524
1-(2-chloro-4-fluorophenyl)sulfonyl-3-methylpiperidin-3-ol
CID 115872362
3-chloro-4-(4-hydroxy-4-methylazepan-1-yl)sulfonylbenzonitrile
CID 107404572
1-[5-(aminomethyl)-2-methylphenyl]sulfonyl-4-methylazepan-4-ol
CID 107404137

Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-2,4-difluorophenyl)sulfonyl-4-methylazepan-4-ol?
The IUPAC name of 1-(3-amino-2,4-difluorophenyl)sulfonyl-4-methylazepan-4-ol (CID 107403521) is 1-(3-amino-2,4-difluorophenyl)sulfonyl-4-methylazepan-4-ol.
What is the SMILES notation for 1-(3-amino-2,4-difluorophenyl)sulfonyl-4-methylazepan-4-ol?
The canonical SMILES for 1-(3-amino-2,4-difluorophenyl)sulfonyl-4-methylazepan-4-ol is CC1(O)CCCN(S(=O)(=O)c2ccc(F)c(N)c2F)CC1.
What is the InChIKey of 1-(3-amino-2,4-difluorophenyl)sulfonyl-4-methylazepan-4-ol?
The InChIKey is VOTPOWUOTMVMAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F2N2O3S/c1-13(18)5-2-7-17(8-6-13)21(19,20)10-4-3-9(14)12(16)11(10)15/h3-4,18H,2,5-8,16H2,1H3.
What are the key properties of 1-(3-amino-2,4-difluorophenyl)sulfonyl-4-methylazepan-4-ol?
1-(3-amino-2,4-difluorophenyl)sulfonyl-4-methylazepan-4-ol has a molecular weight of 320.36 g/mol, XLogP of 1.47, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-amino-2,4-difluorophenyl)sulfonyl-4-methylazepan-4-ol is sourced from PubChem (CID 107403521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).