1-[5-(aminomethyl)-2-methylphenyl]sulfonyl-4-methylazepan-4-ol

C15H24N2O3S — CID 107404137

IUPAC1-[5-(aminomethyl)-2-methylphenyl]sulfonyl-4-methylazepan-4-ol
SMILESCc1ccc(CN)cc1S(=O)(=O)N1CCCC(C)(O)CC1
InChIInChI=1S/C15H24N2O3S/c1-12-4-5-13(11-16)10-14(12)21(19,20)17-8-3-6-15(2,18)7-9-17/h4-5,10,18H,3,6-9,11,16H2,1-2H3
InChIKeyMUOGYOFDIZWVTG-UHFFFAOYSA-N
MW312.44 g/mol
LogP1.38
Rot. Bonds3

About 1-[5-(aminomethyl)-2-methylphenyl]sulfonyl-4-methylazepan-4-ol

1-[5-(aminomethyl)-2-methylphenyl]sulfonyl-4-methylazepan-4-ol (PubChem CID 107404137) has the molecular formula C15H24N2O3S and a molecular weight of 312.44 g/mol. Its IUPAC name is 1-[5-(aminomethyl)-2-methylphenyl]sulfonyl-4-methylazepan-4-ol.

Molecular Properties

Compound Name1-[5-(aminomethyl)-2-methylphenyl]sulfonyl-4-methylazepan-4-ol
PubChem CID107404137
Molecular FormulaC15H24N2O3S
Molecular Weight312.44 g/mol
Exact Mass312.15
IUPAC Name1-[5-(aminomethyl)-2-methylphenyl]sulfonyl-4-methylazepan-4-ol
SMILESCc1ccc(CN)cc1S(=O)(=O)N1CCCC(C)(O)CC1
InChIInChI=1S/C15H24N2O3S/c1-12-4-5-13(11-16)10-14(12)21(19,20)17-8-3-6-15(2,18)7-9-17/h4-5,10,18H,3,6-9,11,16H2,1-2H3
InChIKeyMUOGYOFDIZWVTG-UHFFFAOYSA-N
XLogP1.38
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.44
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-hydroxy-4-methylazepan-1-yl)sulfonyl-4-methylbenzonitrile
CID 107404581
1-(2,5-dimethylphenyl)sulfonyl-4-methylpiperidin-4-ol
CID 81104027
1-(2-amino-3,6-dimethylphenyl)sulfonyl-4-methylazepan-4-ol
CID 107403545
4-[5-(aminomethyl)-2-methylphenyl]sulfonyl-1-methyl-1,4-diazepan-2-one
CID 102888753
1-(3-amino-2,4-difluorophenyl)sulfonyl-4-methylazepan-4-ol
CID 107403521
1-(5-amino-2,3-dimethylphenyl)sulfonyl-4-methylpiperidin-4-ol
CID 81096527
[4-(4,4-dimethylpiperidin-1-yl)sulfonyl-3-fluorophenyl]methanamine
CID 79189556
2-(4-hydroxy-4-methylazepan-1-yl)sulfonylbenzenecarbothioamide
CID 107404607
1-(3,4-dimethylphenyl)sulfonyl-4-methylpiperidin-4-ol
CID 81103770
1-(benzenesulfonyl)-4-methylazepan-4-ol
CID 107407045
5-(4-hydroxy-4-methylazepan-1-yl)sulfonylfuran-2-carboxylic acid
CID 107404061
1-[4-(ethylamino)phenyl]sulfonyl-4-methylazepan-4-ol
CID 107408422

Frequently Asked Questions

What is the IUPAC name of 1-[5-(aminomethyl)-2-methylphenyl]sulfonyl-4-methylazepan-4-ol?
The IUPAC name of 1-[5-(aminomethyl)-2-methylphenyl]sulfonyl-4-methylazepan-4-ol (CID 107404137) is 1-[5-(aminomethyl)-2-methylphenyl]sulfonyl-4-methylazepan-4-ol.
What is the SMILES notation for 1-[5-(aminomethyl)-2-methylphenyl]sulfonyl-4-methylazepan-4-ol?
The canonical SMILES for 1-[5-(aminomethyl)-2-methylphenyl]sulfonyl-4-methylazepan-4-ol is Cc1ccc(CN)cc1S(=O)(=O)N1CCCC(C)(O)CC1.
What is the InChIKey of 1-[5-(aminomethyl)-2-methylphenyl]sulfonyl-4-methylazepan-4-ol?
The InChIKey is MUOGYOFDIZWVTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O3S/c1-12-4-5-13(11-16)10-14(12)21(19,20)17-8-3-6-15(2,18)7-9-17/h4-5,10,18H,3,6-9,11,16H2,1-2H3.
What are the key properties of 1-[5-(aminomethyl)-2-methylphenyl]sulfonyl-4-methylazepan-4-ol?
1-[5-(aminomethyl)-2-methylphenyl]sulfonyl-4-methylazepan-4-ol has a molecular weight of 312.44 g/mol, XLogP of 1.38, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(aminomethyl)-2-methylphenyl]sulfonyl-4-methylazepan-4-ol is sourced from PubChem (CID 107404137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).