1-(3-amino-5-fluoro-4-methylphenyl)sulfonyl-4-methylazepan-4-ol

C14H21FN2O3S — CID 107403556

IUPAC1-(3-amino-5-fluoro-4-methylphenyl)sulfonyl-4-methylazepan-4-ol
SMILESCc1c(N)cc(S(=O)(=O)N2CCCC(C)(O)CC2)cc1F
InChIInChI=1S/C14H21FN2O3S/c1-10-12(15)8-11(9-13(10)16)21(19,20)17-6-3-4-14(2,18)5-7-17/h8-9,18H,3-7,16H2,1-2H3
InChIKeyQHAVXKJPMKVXMU-UHFFFAOYSA-N
MW316.40 g/mol
LogP1.64
Rot. Bonds2

About 1-(3-amino-5-fluoro-4-methylphenyl)sulfonyl-4-methylazepan-4-ol

1-(3-amino-5-fluoro-4-methylphenyl)sulfonyl-4-methylazepan-4-ol (PubChem CID 107403556) has the molecular formula C14H21FN2O3S and a molecular weight of 316.40 g/mol. Its IUPAC name is 1-(3-amino-5-fluoro-4-methylphenyl)sulfonyl-4-methylazepan-4-ol.

Molecular Properties

Compound Name1-(3-amino-5-fluoro-4-methylphenyl)sulfonyl-4-methylazepan-4-ol
PubChem CID107403556
Molecular FormulaC14H21FN2O3S
Molecular Weight316.40 g/mol
Exact Mass316.13
IUPAC Name1-(3-amino-5-fluoro-4-methylphenyl)sulfonyl-4-methylazepan-4-ol
SMILESCc1c(N)cc(S(=O)(=O)N2CCCC(C)(O)CC2)cc1F
InChIInChI=1S/C14H21FN2O3S/c1-10-12(15)8-11(9-13(10)16)21(19,20)17-6-3-4-14(2,18)5-7-17/h8-9,18H,3-7,16H2,1-2H3
InChIKeyQHAVXKJPMKVXMU-UHFFFAOYSA-N
XLogP1.64
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(3-amino-5-chloro-4-methylphenyl)sulfonyl-4-methylpiperidin-4-ol
CID 81096444
5-(4-ethylpiperazin-1-yl)sulfonyl-3-fluoro-2-methylaniline
CID 116791326
1-(3-amino-2,4-difluorophenyl)sulfonyl-4-methylazepan-4-ol
CID 107403521
1-(benzenesulfonyl)-4-methylazepan-4-ol
CID 107407045
5-(4,4-dimethylpiperidin-1-yl)sulfonyl-2-fluoro-3-methylaniline
CID 115421562
3-chloro-5-(4,4-dimethylpiperidin-1-yl)sulfonyl-2-methylaniline
CID 62937558
4-methyl-1-[4-(methylamino)phenyl]sulfonylazepan-4-ol
CID 107405201
1-(2-amino-3,6-dimethylphenyl)sulfonyl-4-methylazepan-4-ol
CID 107403545
1-(3-amino-4-methylphenyl)sulfonyl-3-methylpyrrolidin-3-ol
CID 103355073
5-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)-3-fluoro-2-methylaniline
CID 116792077
4-hydroxy-4-methylazepane-1-sulfonamide
CID 107406904
1-(5-amino-2,3-dimethylphenyl)sulfonyl-4-methylpiperidin-4-ol
CID 81096527

Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-5-fluoro-4-methylphenyl)sulfonyl-4-methylazepan-4-ol?
The IUPAC name of 1-(3-amino-5-fluoro-4-methylphenyl)sulfonyl-4-methylazepan-4-ol (CID 107403556) is 1-(3-amino-5-fluoro-4-methylphenyl)sulfonyl-4-methylazepan-4-ol.
What is the SMILES notation for 1-(3-amino-5-fluoro-4-methylphenyl)sulfonyl-4-methylazepan-4-ol?
The canonical SMILES for 1-(3-amino-5-fluoro-4-methylphenyl)sulfonyl-4-methylazepan-4-ol is Cc1c(N)cc(S(=O)(=O)N2CCCC(C)(O)CC2)cc1F.
What is the InChIKey of 1-(3-amino-5-fluoro-4-methylphenyl)sulfonyl-4-methylazepan-4-ol?
The InChIKey is QHAVXKJPMKVXMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21FN2O3S/c1-10-12(15)8-11(9-13(10)16)21(19,20)17-6-3-4-14(2,18)5-7-17/h8-9,18H,3-7,16H2,1-2H3.
What are the key properties of 1-(3-amino-5-fluoro-4-methylphenyl)sulfonyl-4-methylazepan-4-ol?
1-(3-amino-5-fluoro-4-methylphenyl)sulfonyl-4-methylazepan-4-ol has a molecular weight of 316.40 g/mol, XLogP of 1.64, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-amino-5-fluoro-4-methylphenyl)sulfonyl-4-methylazepan-4-ol is sourced from PubChem (CID 107403556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).