1-(2-amino-3,6-dimethylphenyl)sulfonyl-4-methylazepan-4-ol

C15H24N2O3S — CID 107403545

IUPAC1-(2-amino-3,6-dimethylphenyl)sulfonyl-4-methylazepan-4-ol
SMILESCc1ccc(C)c(S(=O)(=O)N2CCCC(C)(O)CC2)c1N
InChIInChI=1S/C15H24N2O3S/c1-11-5-6-12(2)14(13(11)16)21(19,20)17-9-4-7-15(3,18)8-10-17/h5-6,18H,4,7-10,16H2,1-3H3
InChIKeyXPHFSWZTTRVLTB-UHFFFAOYSA-N
MW312.44 g/mol
LogP1.81
Rot. Bonds2

About 1-(2-amino-3,6-dimethylphenyl)sulfonyl-4-methylazepan-4-ol

1-(2-amino-3,6-dimethylphenyl)sulfonyl-4-methylazepan-4-ol (PubChem CID 107403545) has the molecular formula C15H24N2O3S and a molecular weight of 312.44 g/mol. Its IUPAC name is 1-(2-amino-3,6-dimethylphenyl)sulfonyl-4-methylazepan-4-ol.

Molecular Properties

Compound Name1-(2-amino-3,6-dimethylphenyl)sulfonyl-4-methylazepan-4-ol
PubChem CID107403545
Molecular FormulaC15H24N2O3S
Molecular Weight312.44 g/mol
Exact Mass312.15
IUPAC Name1-(2-amino-3,6-dimethylphenyl)sulfonyl-4-methylazepan-4-ol
SMILESCc1ccc(C)c(S(=O)(=O)N2CCCC(C)(O)CC2)c1N
InChIInChI=1S/C15H24N2O3S/c1-11-5-6-12(2)14(13(11)16)21(19,20)17-9-4-7-15(3,18)8-10-17/h5-6,18H,4,7-10,16H2,1-3H3
InChIKeyXPHFSWZTTRVLTB-UHFFFAOYSA-N
XLogP1.81
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.44
LogP ≤ 51.81
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-(2-amino-3,6-dimethylphenyl)sulfonyl-3-methylpyrrolidin-3-ol
CID 103355133
1-(3-amino-2,4-difluorophenyl)sulfonyl-4-methylazepan-4-ol
CID 107403521
1-[5-(aminomethyl)-2-methylphenyl]sulfonyl-4-methylazepan-4-ol
CID 107404137
1-(benzenesulfonyl)-4-methylazepan-4-ol
CID 107407045
4-methyl-1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidin-4-ol
CID 81097436
3-(4-hydroxy-4-methylazepan-1-yl)sulfonyl-4-methylbenzonitrile
CID 107404581
4-hydroxy-4-methylazepane-1-sulfonamide
CID 107406904
1-(3,4-dimethylphenyl)sulfonyl-4-methylpiperidin-4-ol
CID 81103770
1-(3-amino-5-fluoro-4-methylphenyl)sulfonyl-4-methylazepan-4-ol
CID 107403556
1-(2,5-dimethylphenyl)sulfonyl-4-methylpiperidin-4-ol
CID 81104027
1-(2-amino-3,6-dimethylphenyl)sulfonyl-N,N-dimethylpiperidin-4-amine
CID 103171174
4-methyl-1-[4-(methylamino)phenyl]sulfonylazepan-4-ol
CID 107405201

Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-3,6-dimethylphenyl)sulfonyl-4-methylazepan-4-ol?
The IUPAC name of 1-(2-amino-3,6-dimethylphenyl)sulfonyl-4-methylazepan-4-ol (CID 107403545) is 1-(2-amino-3,6-dimethylphenyl)sulfonyl-4-methylazepan-4-ol.
What is the SMILES notation for 1-(2-amino-3,6-dimethylphenyl)sulfonyl-4-methylazepan-4-ol?
The canonical SMILES for 1-(2-amino-3,6-dimethylphenyl)sulfonyl-4-methylazepan-4-ol is Cc1ccc(C)c(S(=O)(=O)N2CCCC(C)(O)CC2)c1N.
What is the InChIKey of 1-(2-amino-3,6-dimethylphenyl)sulfonyl-4-methylazepan-4-ol?
The InChIKey is XPHFSWZTTRVLTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O3S/c1-11-5-6-12(2)14(13(11)16)21(19,20)17-9-4-7-15(3,18)8-10-17/h5-6,18H,4,7-10,16H2,1-3H3.
What are the key properties of 1-(2-amino-3,6-dimethylphenyl)sulfonyl-4-methylazepan-4-ol?
1-(2-amino-3,6-dimethylphenyl)sulfonyl-4-methylazepan-4-ol has a molecular weight of 312.44 g/mol, XLogP of 1.81, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-3,6-dimethylphenyl)sulfonyl-4-methylazepan-4-ol is sourced from PubChem (CID 107403545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).