4-[5-(aminomethyl)-2-methylphenyl]sulfonyl-1-methyl-1,4-diazepan-2-one

C14H21N3O3S — CID 102888753

IUPAC4-[5-(aminomethyl)-2-methylphenyl]sulfonyl-1-methyl-1,4-diazepan-2-one
SMILESCc1ccc(CN)cc1S(=O)(=O)N1CCCN(C)C(=O)C1
InChIInChI=1S/C14H21N3O3S/c1-11-4-5-12(9-15)8-13(11)21(19,20)17-7-3-6-16(2)14(18)10-17/h4-5,8H,3,6-7,9-10,15H2,1-2H3
InChIKeyWLDVYLWEBOYBNX-UHFFFAOYSA-N
MW311.41 g/mol
LogP0.31
Rot. Bonds3

About 4-[5-(aminomethyl)-2-methylphenyl]sulfonyl-1-methyl-1,4-diazepan-2-one

4-[5-(aminomethyl)-2-methylphenyl]sulfonyl-1-methyl-1,4-diazepan-2-one (PubChem CID 102888753) has the molecular formula C14H21N3O3S and a molecular weight of 311.41 g/mol. Its IUPAC name is 4-[5-(aminomethyl)-2-methylphenyl]sulfonyl-1-methyl-1,4-diazepan-2-one.

Molecular Properties

Compound Name4-[5-(aminomethyl)-2-methylphenyl]sulfonyl-1-methyl-1,4-diazepan-2-one
PubChem CID102888753
Molecular FormulaC14H21N3O3S
Molecular Weight311.41 g/mol
Exact Mass311.13
IUPAC Name4-[5-(aminomethyl)-2-methylphenyl]sulfonyl-1-methyl-1,4-diazepan-2-one
SMILESCc1ccc(CN)cc1S(=O)(=O)N1CCCN(C)C(=O)C1
InChIInChI=1S/C14H21N3O3S/c1-11-4-5-12(9-15)8-13(11)21(19,20)17-7-3-6-16(2)14(18)10-17/h4-5,8H,3,6-7,9-10,15H2,1-2H3
InChIKeyWLDVYLWEBOYBNX-UHFFFAOYSA-N
XLogP0.31
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 50.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[5-(aminomethyl)-2-methylphenyl]sulfonyl-4-methylazepan-4-ol
CID 107404137
4-(2-bromo-4-methylphenyl)sulfonyl-1-methyl-1,4-diazepan-2-one
CID 102847434
4-(3-amino-2,4-difluorophenyl)sulfonyl-1-methyl-1,4-diazepan-2-one
CID 107343955
4-[(4-amino-3-pyridinyl)sulfonyl]-1-methyl-1,4-diazepan-2-one
CID 102892173
4-(4-methoxy-2,5-dimethylphenyl)sulfonyl-1-methylpiperazin-2-one
CID 110708150
4-[4-(aminomethyl)-2-(trifluoromethyl)phenyl]-1-methyl-1,4-diazepan-2-one
CID 102889764
[4-methoxy-3-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]phenyl]methanamine
CID 106317332
5-bromo-4-[(4-methyl-3-oxo-1,4-diazepan-1-yl)sulfonyl]thiophene-2-carboxylic acid
CID 102888695
[3-methyl-4-(4-methylpiperidin-1-yl)sulfonylphenyl]methanamine
CID 106996541
1-(4-methyl-3-pyrrolidin-1-ylsulfonylphenyl)sulfonylpyrrolidine
CID 646959
[1-[4-(aminomethyl)-2-methylphenyl]sulfonylpiperidin-3-yl]methanol
CID 106996739
1-methyl-4-(2,4,6-trimethylphenyl)sulfonylpiperazin-2-one
CID 110708137

Frequently Asked Questions

What is the IUPAC name of 4-[5-(aminomethyl)-2-methylphenyl]sulfonyl-1-methyl-1,4-diazepan-2-one?
The IUPAC name of 4-[5-(aminomethyl)-2-methylphenyl]sulfonyl-1-methyl-1,4-diazepan-2-one (CID 102888753) is 4-[5-(aminomethyl)-2-methylphenyl]sulfonyl-1-methyl-1,4-diazepan-2-one.
What is the SMILES notation for 4-[5-(aminomethyl)-2-methylphenyl]sulfonyl-1-methyl-1,4-diazepan-2-one?
The canonical SMILES for 4-[5-(aminomethyl)-2-methylphenyl]sulfonyl-1-methyl-1,4-diazepan-2-one is Cc1ccc(CN)cc1S(=O)(=O)N1CCCN(C)C(=O)C1.
What is the InChIKey of 4-[5-(aminomethyl)-2-methylphenyl]sulfonyl-1-methyl-1,4-diazepan-2-one?
The InChIKey is WLDVYLWEBOYBNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3S/c1-11-4-5-12(9-15)8-13(11)21(19,20)17-7-3-6-16(2)14(18)10-17/h4-5,8H,3,6-7,9-10,15H2,1-2H3.
What are the key properties of 4-[5-(aminomethyl)-2-methylphenyl]sulfonyl-1-methyl-1,4-diazepan-2-one?
4-[5-(aminomethyl)-2-methylphenyl]sulfonyl-1-methyl-1,4-diazepan-2-one has a molecular weight of 311.41 g/mol, XLogP of 0.31, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(aminomethyl)-2-methylphenyl]sulfonyl-1-methyl-1,4-diazepan-2-one is sourced from PubChem (CID 102888753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).