(4-ethylsulfonyl-1,4-diazepan-1-yl)-(furan-3-yl)methanone

C12H18N2O4S — CID 53016384

IUPAC(4-ethylsulfonyl-1,4-diazepan-1-yl)-(furan-3-yl)methanone
SMILESCCS(=O)(=O)N1CCCN(C(=O)c2ccoc2)CC1
InChIInChI=1S/C12H18N2O4S/c1-2-19(16,17)14-6-3-5-13(7-8-14)12(15)11-4-9-18-10-11/h4,9-10H,2-3,5-8H2,1H3
InChIKeyDWQZYNIXRMNKJY-UHFFFAOYSA-N
MW286.35 g/mol
LogP0.78
Rot. Bonds3

About (4-ethylsulfonyl-1,4-diazepan-1-yl)-(furan-3-yl)methanone

(4-ethylsulfonyl-1,4-diazepan-1-yl)-(furan-3-yl)methanone (PubChem CID 53016384) has the molecular formula C12H18N2O4S and a molecular weight of 286.35 g/mol. Its IUPAC name is (4-ethylsulfonyl-1,4-diazepan-1-yl)-(furan-3-yl)methanone.

Molecular Properties

Compound Name(4-ethylsulfonyl-1,4-diazepan-1-yl)-(furan-3-yl)methanone
PubChem CID53016384
Molecular FormulaC12H18N2O4S
Molecular Weight286.35 g/mol
Exact Mass286.10
IUPAC Name(4-ethylsulfonyl-1,4-diazepan-1-yl)-(furan-3-yl)methanone
SMILESCCS(=O)(=O)N1CCCN(C(=O)c2ccoc2)CC1
InChIInChI=1S/C12H18N2O4S/c1-2-19(16,17)14-6-3-5-13(7-8-14)12(15)11-4-9-18-10-11/h4,9-10H,2-3,5-8H2,1H3
InChIKeyDWQZYNIXRMNKJY-UHFFFAOYSA-N
XLogP0.78
TPSA70.83 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 50.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4-ethylsulfonyl-1,4-diazepan-1-yl)-(1-methylpyrrol-3-yl)methanone
CID 110810097
(4-ethylsulfonyl-1,4-diazepan-1-yl)-(4-pyrrol-1-ylphenyl)methanone
CID 110810041
furan-3-yl-[4-(oxan-2-ylmethylsulfonyl)piperazin-1-yl]methanone
CID 102555700
2,3-dihydro-1H-inden-5-yl-(4-ethylsulfonyl-1,4-diazepan-1-yl)methanone
CID 110810059
phenyl-(4-propylsulfonyl-1,4-diazepan-1-yl)methanone
CID 110798192
(2-chlorophenyl)-(4-ethylsulfonyl-1,4-diazepan-1-yl)methanone
CID 110798797
(4-fluorophenyl)-(4-propylsulfonyl-1,4-diazepan-1-yl)methanone
CID 110798399
(4-ethylsulfonyl-1,4-diazepan-1-yl)-(2-methyl-1,3-benzoxazol-6-yl)methanone
CID 110810122
(4-ethylsulfonyl-1,4-diazepan-1-yl)-(2-methyl-3H-benzimidazol-5-yl)methanone
CID 110810124
(4-ethylsulfonyl-1,4-diazepan-1-yl)-(2,3,5,6-tetramethylphenyl)methanone
CID 110810074
5-(4-ethylsulfonyl-1,4-diazepane-1-carbonyl)-1,3-dihydroindol-2-one
CID 110810080
1-[4-(furan-3-carbonyl)piperazin-1-yl]octan-1-one
CID 134022004

Frequently Asked Questions

What is the IUPAC name of (4-ethylsulfonyl-1,4-diazepan-1-yl)-(furan-3-yl)methanone?
The IUPAC name of (4-ethylsulfonyl-1,4-diazepan-1-yl)-(furan-3-yl)methanone (CID 53016384) is (4-ethylsulfonyl-1,4-diazepan-1-yl)-(furan-3-yl)methanone.
What is the SMILES notation for (4-ethylsulfonyl-1,4-diazepan-1-yl)-(furan-3-yl)methanone?
The canonical SMILES for (4-ethylsulfonyl-1,4-diazepan-1-yl)-(furan-3-yl)methanone is CCS(=O)(=O)N1CCCN(C(=O)c2ccoc2)CC1.
What is the InChIKey of (4-ethylsulfonyl-1,4-diazepan-1-yl)-(furan-3-yl)methanone?
The InChIKey is DWQZYNIXRMNKJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4S/c1-2-19(16,17)14-6-3-5-13(7-8-14)12(15)11-4-9-18-10-11/h4,9-10H,2-3,5-8H2,1H3.
What are the key properties of (4-ethylsulfonyl-1,4-diazepan-1-yl)-(furan-3-yl)methanone?
(4-ethylsulfonyl-1,4-diazepan-1-yl)-(furan-3-yl)methanone has a molecular weight of 286.35 g/mol, XLogP of 0.78, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethylsulfonyl-1,4-diazepan-1-yl)-(furan-3-yl)methanone is sourced from PubChem (CID 53016384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).