4-[(6-amino-1H-indol-3-yl)sulfonyl]-1,4-diazepan-2-one

C13H16N4O3S — CID 66000546

IUPAC4-[(6-amino-1H-indol-3-yl)sulfonyl]-1,4-diazepan-2-one
SMILESNc1ccc2c(S(=O)(=O)N3CCCNC(=O)C3)c[nH]c2c1
InChIInChI=1S/C13H16N4O3S/c14-9-2-3-10-11(6-9)16-7-12(10)21(19,20)17-5-1-4-15-13(18)8-17/h2-3,6-7,16H,1,4-5,8,14H2,(H,15,18)
InChIKeyUSJCFWBAALXUGA-UHFFFAOYSA-N
MW308.36 g/mol
LogP0.26
Rot. Bonds2

About 4-[(6-amino-1H-indol-3-yl)sulfonyl]-1,4-diazepan-2-one

4-[(6-amino-1H-indol-3-yl)sulfonyl]-1,4-diazepan-2-one (PubChem CID 66000546) has the molecular formula C13H16N4O3S and a molecular weight of 308.36 g/mol. Its IUPAC name is 4-[(6-amino-1H-indol-3-yl)sulfonyl]-1,4-diazepan-2-one.

Molecular Properties

Compound Name4-[(6-amino-1H-indol-3-yl)sulfonyl]-1,4-diazepan-2-one
PubChem CID66000546
Molecular FormulaC13H16N4O3S
Molecular Weight308.36 g/mol
Exact Mass308.09
IUPAC Name4-[(6-amino-1H-indol-3-yl)sulfonyl]-1,4-diazepan-2-one
SMILESNc1ccc2c(S(=O)(=O)N3CCCNC(=O)C3)c[nH]c2c1
InChIInChI=1S/C13H16N4O3S/c14-9-2-3-10-11(6-9)16-7-12(10)21(19,20)17-5-1-4-15-13(18)8-17/h2-3,6-7,16H,1,4-5,8,14H2,(H,15,18)
InChIKeyUSJCFWBAALXUGA-UHFFFAOYSA-N
XLogP0.26
TPSA108.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 50.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-pyrrolidin-1-ylsulfonyl-1H-indol-5-amine
CID 64852644
3-(3-methoxypiperidin-1-yl)sulfonyl-1H-indol-6-amine
CID 102955337
5-amino-2-[(3-oxo-1,4-diazepan-1-yl)sulfonyl]benzonitrile
CID 65360997
4-(6-amino-1H-indole-3-carbonyl)-1,4-diazepan-2-one
CID 65360926
3-(3-methoxypyrrolidin-1-yl)sulfonyl-1H-indol-6-amine
CID 103530237
4-[(5-amino-1H-indol-3-yl)sulfonyl]piperazine-2,6-dione
CID 66085638
1-[(6-amino-1H-indol-3-yl)sulfonyl]-3-propan-2-ylazetidin-3-ol
CID 107212999
4-(5-amino-2-bromophenyl)sulfonylpiperazin-2-one
CID 65202086
4-(2-amino-4,5-dimethylphenyl)sulfonyl-1,4-diazepan-2-one
CID 65361241
4-(4-amino-2-bromophenyl)sulfonylpiperazin-2-one
CID 43255788
3-morpholin-4-ylsulfonyl-1H-indol-5-amine
CID 14736107
4-(2,5-dimethylphenyl)sulfonyl-1,4-diazepan-2-one
CID 62896508

Frequently Asked Questions

What is the IUPAC name of 4-[(6-amino-1H-indol-3-yl)sulfonyl]-1,4-diazepan-2-one?
The IUPAC name of 4-[(6-amino-1H-indol-3-yl)sulfonyl]-1,4-diazepan-2-one (CID 66000546) is 4-[(6-amino-1H-indol-3-yl)sulfonyl]-1,4-diazepan-2-one.
What is the SMILES notation for 4-[(6-amino-1H-indol-3-yl)sulfonyl]-1,4-diazepan-2-one?
The canonical SMILES for 4-[(6-amino-1H-indol-3-yl)sulfonyl]-1,4-diazepan-2-one is Nc1ccc2c(S(=O)(=O)N3CCCNC(=O)C3)c[nH]c2c1.
What is the InChIKey of 4-[(6-amino-1H-indol-3-yl)sulfonyl]-1,4-diazepan-2-one?
The InChIKey is USJCFWBAALXUGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O3S/c14-9-2-3-10-11(6-9)16-7-12(10)21(19,20)17-5-1-4-15-13(18)8-17/h2-3,6-7,16H,1,4-5,8,14H2,(H,15,18).
What are the key properties of 4-[(6-amino-1H-indol-3-yl)sulfonyl]-1,4-diazepan-2-one?
4-[(6-amino-1H-indol-3-yl)sulfonyl]-1,4-diazepan-2-one has a molecular weight of 308.36 g/mol, XLogP of 0.26, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-amino-1H-indol-3-yl)sulfonyl]-1,4-diazepan-2-one is sourced from PubChem (CID 66000546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).