2,3-dihydro-1H-inden-5-yl-(4-ethylsulfonyl-1,4-diazepan-1-yl)methanone

C17H24N2O3S — CID 110810059

IUPAC2,3-dihydro-1H-inden-5-yl-(4-ethylsulfonyl-1,4-diazepan-1-yl)methanone
SMILESCCS(=O)(=O)N1CCCN(C(=O)c2ccc3c(c2)CCC3)CC1
InChIInChI=1S/C17H24N2O3S/c1-2-23(21,22)19-10-4-9-18(11-12-19)17(20)16-8-7-14-5-3-6-15(14)13-16/h7-8,13H,2-6,9-12H2,1H3
InChIKeyDNUMRJFSZJRGCX-UHFFFAOYSA-N
MW336.46 g/mol
LogP1.67
Rot. Bonds3

About 2,3-dihydro-1H-inden-5-yl-(4-ethylsulfonyl-1,4-diazepan-1-yl)methanone

2,3-dihydro-1H-inden-5-yl-(4-ethylsulfonyl-1,4-diazepan-1-yl)methanone (PubChem CID 110810059) has the molecular formula C17H24N2O3S and a molecular weight of 336.46 g/mol. Its IUPAC name is 2,3-dihydro-1H-inden-5-yl-(4-ethylsulfonyl-1,4-diazepan-1-yl)methanone.

Molecular Properties

Compound Name2,3-dihydro-1H-inden-5-yl-(4-ethylsulfonyl-1,4-diazepan-1-yl)methanone
PubChem CID110810059
Molecular FormulaC17H24N2O3S
Molecular Weight336.46 g/mol
Exact Mass336.15
IUPAC Name2,3-dihydro-1H-inden-5-yl-(4-ethylsulfonyl-1,4-diazepan-1-yl)methanone
SMILESCCS(=O)(=O)N1CCCN(C(=O)c2ccc3c(c2)CCC3)CC1
InChIInChI=1S/C17H24N2O3S/c1-2-23(21,22)19-10-4-9-18(11-12-19)17(20)16-8-7-14-5-3-6-15(14)13-16/h7-8,13H,2-6,9-12H2,1H3
InChIKeyDNUMRJFSZJRGCX-UHFFFAOYSA-N
XLogP1.67
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.46
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2,3-dihydro-1H-inden-5-yl-(4-methylsulfonylpiperazin-1-yl)methanone
CID 51305538
N,N-dimethyl-4-(5,6,7,8-tetrahydronaphthalene-2-carbonyl)-1,4-diazepane-1-sulfonamide
CID 110810347
(4-methylsulfonylpiperazin-1-yl)-(5,6,7,8-tetrahydronaphthalen-2-yl)methanone
CID 51305545
ethyl 4-(2,3-dihydro-1H-indene-5-carbonyl)-1,4-diazepane-1-carboxylate
CID 110808962
5-(4-ethylsulfonyl-1,4-diazepane-1-carbonyl)-1,3-dihydroindol-2-one
CID 110810080
[4-(2,3-dihydro-1H-indene-5-carbonyl)-1,4-diazepan-1-yl]-phenylmethanone
CID 38461269
2,3-dihydro-1-benzofuran-5-yl-(4-propylsulfonyl-1,4-diazepan-1-yl)methanone
CID 110810264
(4-ethylsulfonyl-1,4-diazepan-1-yl)-(2-methyl-1,3-benzoxazol-6-yl)methanone
CID 110810122
2-(4-ethylsulfonylpiperazin-1-yl)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanone
CID 110368725
2,3-dihydro-1H-inden-5-yl-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]methanone
CID 9011607
methyl 4-(5,6,7,8-tetrahydronaphthalene-2-carbonyl)-1,4-diazepane-1-carboxylate
CID 110808701
(4-ethylsulfonyl-1,4-diazepan-1-yl)-(1-methylpyrrol-3-yl)methanone
CID 110810097

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1H-inden-5-yl-(4-ethylsulfonyl-1,4-diazepan-1-yl)methanone?
The IUPAC name of 2,3-dihydro-1H-inden-5-yl-(4-ethylsulfonyl-1,4-diazepan-1-yl)methanone (CID 110810059) is 2,3-dihydro-1H-inden-5-yl-(4-ethylsulfonyl-1,4-diazepan-1-yl)methanone.
What is the SMILES notation for 2,3-dihydro-1H-inden-5-yl-(4-ethylsulfonyl-1,4-diazepan-1-yl)methanone?
The canonical SMILES for 2,3-dihydro-1H-inden-5-yl-(4-ethylsulfonyl-1,4-diazepan-1-yl)methanone is CCS(=O)(=O)N1CCCN(C(=O)c2ccc3c(c2)CCC3)CC1.
What is the InChIKey of 2,3-dihydro-1H-inden-5-yl-(4-ethylsulfonyl-1,4-diazepan-1-yl)methanone?
The InChIKey is DNUMRJFSZJRGCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O3S/c1-2-23(21,22)19-10-4-9-18(11-12-19)17(20)16-8-7-14-5-3-6-15(14)13-16/h7-8,13H,2-6,9-12H2,1H3.
What are the key properties of 2,3-dihydro-1H-inden-5-yl-(4-ethylsulfonyl-1,4-diazepan-1-yl)methanone?
2,3-dihydro-1H-inden-5-yl-(4-ethylsulfonyl-1,4-diazepan-1-yl)methanone has a molecular weight of 336.46 g/mol, XLogP of 1.67, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydro-1H-inden-5-yl-(4-ethylsulfonyl-1,4-diazepan-1-yl)methanone is sourced from PubChem (CID 110810059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).