4-[(2-aminophenyl)methylsulfonyl]-1-methyl-1,4-diazepan-2-one

C13H19N3O3S — CID 102888192

IUPAC4-[(2-aminophenyl)methylsulfonyl]-1-methyl-1,4-diazepan-2-one
SMILESCN1CCCN(S(=O)(=O)Cc2ccccc2N)CC1=O
InChIInChI=1S/C13H19N3O3S/c1-15-7-4-8-16(9-13(15)17)20(18,19)10-11-5-2-3-6-12(11)14/h2-3,5-6H,4,7-10,14H2,1H3
InChIKeyINDAHJWMCXSXRL-UHFFFAOYSA-N
MW297.38 g/mol
LogP0.26
Rot. Bonds3

About 4-[(2-aminophenyl)methylsulfonyl]-1-methyl-1,4-diazepan-2-one

4-[(2-aminophenyl)methylsulfonyl]-1-methyl-1,4-diazepan-2-one (PubChem CID 102888192) has the molecular formula C13H19N3O3S and a molecular weight of 297.38 g/mol. Its IUPAC name is 4-[(2-aminophenyl)methylsulfonyl]-1-methyl-1,4-diazepan-2-one.

Molecular Properties

Compound Name4-[(2-aminophenyl)methylsulfonyl]-1-methyl-1,4-diazepan-2-one
PubChem CID102888192
Molecular FormulaC13H19N3O3S
Molecular Weight297.38 g/mol
Exact Mass297.11
IUPAC Name4-[(2-aminophenyl)methylsulfonyl]-1-methyl-1,4-diazepan-2-one
SMILESCN1CCCN(S(=O)(=O)Cc2ccccc2N)CC1=O
InChIInChI=1S/C13H19N3O3S/c1-15-7-4-8-16(9-13(15)17)20(18,19)10-11-5-2-3-6-12(11)14/h2-3,5-6H,4,7-10,14H2,1H3
InChIKeyINDAHJWMCXSXRL-UHFFFAOYSA-N
XLogP0.26
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 50.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(3-methylpiperidin-1-yl)sulfonylmethyl]aniline
CID 62021640
2-[(4-methyl-3-oxo-1,4-diazepan-1-yl)sulfonyl]acetonitrile
CID 102847384
4-[(4-amino-3-pyridinyl)sulfonyl]-1-methyl-1,4-diazepan-2-one
CID 102892173
2-[[4-(cyclopropylmethyl)piperazin-1-yl]sulfonylmethyl]aniline
CID 62019983
1-[(2-aminophenyl)methyl]-4-methylpiperazine-2,5-dione
CID 79936217
4-(3-amino-2,4-difluorophenyl)sulfonyl-1-methyl-1,4-diazepan-2-one
CID 107343955
[1-[(2-aminophenyl)methylsulfonyl]azepan-2-yl]methanol
CID 116633902
4-[2-(chloromethyl)phenyl]sulfonyl-1-methylpiperazin-2-one
CID 114264391
4-[(4-methyl-3-oxopiperazin-1-yl)sulfonylmethyl]benzenecarbothioamide
CID 64693625
4-[5-(aminomethyl)-2-methylphenyl]sulfonyl-1-methyl-1,4-diazepan-2-one
CID 102888753
2-[(4-methyl-3-oxo-1,4-diazepan-1-yl)methyl]benzenecarbothioamide
CID 102889120
2-[[(3R)-3-methylmorpholin-4-yl]sulfonylmethyl]aniline
CID 106773734

Frequently Asked Questions

What is the IUPAC name of 4-[(2-aminophenyl)methylsulfonyl]-1-methyl-1,4-diazepan-2-one?
The IUPAC name of 4-[(2-aminophenyl)methylsulfonyl]-1-methyl-1,4-diazepan-2-one (CID 102888192) is 4-[(2-aminophenyl)methylsulfonyl]-1-methyl-1,4-diazepan-2-one.
What is the SMILES notation for 4-[(2-aminophenyl)methylsulfonyl]-1-methyl-1,4-diazepan-2-one?
The canonical SMILES for 4-[(2-aminophenyl)methylsulfonyl]-1-methyl-1,4-diazepan-2-one is CN1CCCN(S(=O)(=O)Cc2ccccc2N)CC1=O.
What is the InChIKey of 4-[(2-aminophenyl)methylsulfonyl]-1-methyl-1,4-diazepan-2-one?
The InChIKey is INDAHJWMCXSXRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3S/c1-15-7-4-8-16(9-13(15)17)20(18,19)10-11-5-2-3-6-12(11)14/h2-3,5-6H,4,7-10,14H2,1H3.
What are the key properties of 4-[(2-aminophenyl)methylsulfonyl]-1-methyl-1,4-diazepan-2-one?
4-[(2-aminophenyl)methylsulfonyl]-1-methyl-1,4-diazepan-2-one has a molecular weight of 297.38 g/mol, XLogP of 0.26, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-aminophenyl)methylsulfonyl]-1-methyl-1,4-diazepan-2-one is sourced from PubChem (CID 102888192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).