4-[[4-(aminomethyl)phenyl]methylsulfonyl]-1,4-diazepan-2-one

C13H19N3O3S — CID 65366264

IUPAC4-[[4-(aminomethyl)phenyl]methylsulfonyl]-1,4-diazepan-2-one
SMILESNCc1ccc(CS(=O)(=O)N2CCCNC(=O)C2)cc1
InChIInChI=1S/C13H19N3O3S/c14-8-11-2-4-12(5-3-11)10-20(18,19)16-7-1-6-15-13(17)9-16/h2-5H,1,6-10,14H2,(H,15,17)
InChIKeyRPADGEQYJSZDJZ-UHFFFAOYSA-N
MW297.38 g/mol
LogP-0.20
Rot. Bonds4

About 4-[[4-(aminomethyl)phenyl]methylsulfonyl]-1,4-diazepan-2-one

4-[[4-(aminomethyl)phenyl]methylsulfonyl]-1,4-diazepan-2-one (PubChem CID 65366264) has the molecular formula C13H19N3O3S and a molecular weight of 297.38 g/mol. Its IUPAC name is 4-[[4-(aminomethyl)phenyl]methylsulfonyl]-1,4-diazepan-2-one.

Molecular Properties

Compound Name4-[[4-(aminomethyl)phenyl]methylsulfonyl]-1,4-diazepan-2-one
PubChem CID65366264
Molecular FormulaC13H19N3O3S
Molecular Weight297.38 g/mol
Exact Mass297.11
IUPAC Name4-[[4-(aminomethyl)phenyl]methylsulfonyl]-1,4-diazepan-2-one
SMILESNCc1ccc(CS(=O)(=O)N2CCCNC(=O)C2)cc1
InChIInChI=1S/C13H19N3O3S/c14-8-11-2-4-12(5-3-11)10-20(18,19)16-7-1-6-15-13(17)9-16/h2-5H,1,6-10,14H2,(H,15,17)
InChIKeyRPADGEQYJSZDJZ-UHFFFAOYSA-N
XLogP-0.20
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 5-0.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2-aminoethylsulfonyl)-1,4-diazepan-2-one
CID 65366505
4-(4-iodophenyl)sulfonyl-1,4-diazepan-2-one
CID 62898004
[4-[(4-methylazepan-1-yl)sulfonylmethyl]phenyl]methanamine
CID 63623208
[4-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-ylsulfonylmethyl)phenyl]methanamine
CID 63014488
4-[(3-nitrophenyl)methylsulfonyl]piperazin-2-one
CID 53417712
4-[(3-amino-2-pyridinyl)sulfonyl]-1,4-diazepan-2-one
CID 103306320
[4-[(2,6-dimethylmorpholin-4-yl)sulfonylmethyl]phenyl]methanamine
CID 43105697
[4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylsulfonylmethyl)phenyl]methanamine
CID 64575404
4-(3-bromophenyl)sulfonyl-1,4-diazepan-2-one
CID 62896700
4-[[5-(aminomethyl)-2-fluorophenyl]methyl]-1,4-diazepan-2-one
CID 65361334
2-[1-[[4-(aminomethyl)phenyl]methylsulfonyl]pyrrolidin-3-yl]ethanol
CID 114797376
4-thiophen-2-ylsulfonyl-1,4-diazepan-2-one
CID 62897265

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(aminomethyl)phenyl]methylsulfonyl]-1,4-diazepan-2-one?
The IUPAC name of 4-[[4-(aminomethyl)phenyl]methylsulfonyl]-1,4-diazepan-2-one (CID 65366264) is 4-[[4-(aminomethyl)phenyl]methylsulfonyl]-1,4-diazepan-2-one.
What is the SMILES notation for 4-[[4-(aminomethyl)phenyl]methylsulfonyl]-1,4-diazepan-2-one?
The canonical SMILES for 4-[[4-(aminomethyl)phenyl]methylsulfonyl]-1,4-diazepan-2-one is NCc1ccc(CS(=O)(=O)N2CCCNC(=O)C2)cc1.
What is the InChIKey of 4-[[4-(aminomethyl)phenyl]methylsulfonyl]-1,4-diazepan-2-one?
The InChIKey is RPADGEQYJSZDJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3S/c14-8-11-2-4-12(5-3-11)10-20(18,19)16-7-1-6-15-13(17)9-16/h2-5H,1,6-10,14H2,(H,15,17).
What are the key properties of 4-[[4-(aminomethyl)phenyl]methylsulfonyl]-1,4-diazepan-2-one?
4-[[4-(aminomethyl)phenyl]methylsulfonyl]-1,4-diazepan-2-one has a molecular weight of 297.38 g/mol, XLogP of -0.20, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(aminomethyl)phenyl]methylsulfonyl]-1,4-diazepan-2-one is sourced from PubChem (CID 65366264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).