5-(4-ethylsulfonyl-1,4-diazepane-1-carbonyl)-1,3-dihydroindol-2-one

C16H21N3O4S — CID 110810080

IUPAC5-(4-ethylsulfonyl-1,4-diazepane-1-carbonyl)-1,3-dihydroindol-2-one
SMILESCCS(=O)(=O)N1CCCN(C(=O)c2ccc3c(c2)CC(=O)N3)CC1
InChIInChI=1S/C16H21N3O4S/c1-2-24(22,23)19-7-3-6-18(8-9-19)16(21)12-4-5-14-13(10-12)11-15(20)17-14/h4-5,10H,2-3,6-9,11H2,1H3,(H,17,20)
InChIKeySIKPXSSRPFWUCW-UHFFFAOYSA-N
MW351.43 g/mol
LogP0.68
Rot. Bonds3

About 5-(4-ethylsulfonyl-1,4-diazepane-1-carbonyl)-1,3-dihydroindol-2-one

5-(4-ethylsulfonyl-1,4-diazepane-1-carbonyl)-1,3-dihydroindol-2-one (PubChem CID 110810080) has the molecular formula C16H21N3O4S and a molecular weight of 351.43 g/mol. Its IUPAC name is 5-(4-ethylsulfonyl-1,4-diazepane-1-carbonyl)-1,3-dihydroindol-2-one.

Molecular Properties

Compound Name5-(4-ethylsulfonyl-1,4-diazepane-1-carbonyl)-1,3-dihydroindol-2-one
PubChem CID110810080
Molecular FormulaC16H21N3O4S
Molecular Weight351.43 g/mol
Exact Mass351.13
IUPAC Name5-(4-ethylsulfonyl-1,4-diazepane-1-carbonyl)-1,3-dihydroindol-2-one
SMILESCCS(=O)(=O)N1CCCN(C(=O)c2ccc3c(c2)CC(=O)N3)CC1
InChIInChI=1S/C16H21N3O4S/c1-2-24(22,23)19-7-3-6-18(8-9-19)16(21)12-4-5-14-13(10-12)11-15(20)17-14/h4-5,10H,2-3,6-9,11H2,1H3,(H,17,20)
InChIKeySIKPXSSRPFWUCW-UHFFFAOYSA-N
XLogP0.68
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-(4-methylsulfonyl-1,4-diazepane-1-carbonyl)-1,3-dihydroindol-2-one
CID 110809888
6-(4-propylsulfonylpiperazine-1-carbonyl)-3,4-dihydro-1H-quinolin-2-one
CID 110804837
2,3-dihydro-1H-inden-5-yl-(4-ethylsulfonyl-1,4-diazepan-1-yl)methanone
CID 110810059
5-(thiomorpholine-4-carbonyl)-1,3-dihydroindol-2-one
CID 113225087
5-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]-1,3-dihydroindol-2-one
CID 110800434
5-(3-hydroxy-3-methylpiperidine-1-carbonyl)-1,3-dihydroindol-2-one
CID 103878855
4-(2-oxo-1,3-dihydroindole-5-carbonyl)piperazine-2,6-dione
CID 102712522
5-[4-(aminomethyl)piperidine-1-carbonyl]-1,3-dihydroindol-2-one
CID 102711455
5-[4-methyl-4-(methylamino)piperidine-1-carbonyl]-1,3-dihydroindol-2-one
CID 102711671
5-(3,4-dimethylpiperazine-1-carbonyl)-1,3-dihydroindol-2-one
CID 103725306
6-(4-butanoylpiperazine-1-carbonyl)-3,4-dihydro-1H-quinolin-2-one
CID 110800015
5-[4-(6-methylpyridine-2-carbonyl)piperazine-1-carbonyl]-1,3-dihydroindol-2-one
CID 166380387

Frequently Asked Questions

What is the IUPAC name of 5-(4-ethylsulfonyl-1,4-diazepane-1-carbonyl)-1,3-dihydroindol-2-one?
The IUPAC name of 5-(4-ethylsulfonyl-1,4-diazepane-1-carbonyl)-1,3-dihydroindol-2-one (CID 110810080) is 5-(4-ethylsulfonyl-1,4-diazepane-1-carbonyl)-1,3-dihydroindol-2-one.
What is the SMILES notation for 5-(4-ethylsulfonyl-1,4-diazepane-1-carbonyl)-1,3-dihydroindol-2-one?
The canonical SMILES for 5-(4-ethylsulfonyl-1,4-diazepane-1-carbonyl)-1,3-dihydroindol-2-one is CCS(=O)(=O)N1CCCN(C(=O)c2ccc3c(c2)CC(=O)N3)CC1.
What is the InChIKey of 5-(4-ethylsulfonyl-1,4-diazepane-1-carbonyl)-1,3-dihydroindol-2-one?
The InChIKey is SIKPXSSRPFWUCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O4S/c1-2-24(22,23)19-7-3-6-18(8-9-19)16(21)12-4-5-14-13(10-12)11-15(20)17-14/h4-5,10H,2-3,6-9,11H2,1H3,(H,17,20).
What are the key properties of 5-(4-ethylsulfonyl-1,4-diazepane-1-carbonyl)-1,3-dihydroindol-2-one?
5-(4-ethylsulfonyl-1,4-diazepane-1-carbonyl)-1,3-dihydroindol-2-one has a molecular weight of 351.43 g/mol, XLogP of 0.68, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-ethylsulfonyl-1,4-diazepane-1-carbonyl)-1,3-dihydroindol-2-one is sourced from PubChem (CID 110810080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).