2,3-dihydro-1-benzofuran-5-yl-(4-propylsulfonyl-1,4-diazepan-1-yl)methanone

C17H24N2O4S — CID 110810264

IUPAC2,3-dihydro-1-benzofuran-5-yl-(4-propylsulfonyl-1,4-diazepan-1-yl)methanone
SMILESCCCS(=O)(=O)N1CCCN(C(=O)c2ccc3c(c2)CCO3)CC1
InChIInChI=1S/C17H24N2O4S/c1-2-12-24(21,22)19-8-3-7-18(9-10-19)17(20)15-4-5-16-14(13-15)6-11-23-16/h4-5,13H,2-3,6-12H2,1H3
InChIKeyMJIPBPFUABIJKR-UHFFFAOYSA-N
MW352.46 g/mol
LogP1.51
Rot. Bonds4

About 2,3-dihydro-1-benzofuran-5-yl-(4-propylsulfonyl-1,4-diazepan-1-yl)methanone

2,3-dihydro-1-benzofuran-5-yl-(4-propylsulfonyl-1,4-diazepan-1-yl)methanone (PubChem CID 110810264) has the molecular formula C17H24N2O4S and a molecular weight of 352.46 g/mol. Its IUPAC name is 2,3-dihydro-1-benzofuran-5-yl-(4-propylsulfonyl-1,4-diazepan-1-yl)methanone.

Molecular Properties

Compound Name2,3-dihydro-1-benzofuran-5-yl-(4-propylsulfonyl-1,4-diazepan-1-yl)methanone
PubChem CID110810264
Molecular FormulaC17H24N2O4S
Molecular Weight352.46 g/mol
Exact Mass352.15
IUPAC Name2,3-dihydro-1-benzofuran-5-yl-(4-propylsulfonyl-1,4-diazepan-1-yl)methanone
SMILESCCCS(=O)(=O)N1CCCN(C(=O)c2ccc3c(c2)CCO3)CC1
InChIInChI=1S/C17H24N2O4S/c1-2-12-24(21,22)19-8-3-7-18(9-10-19)17(20)15-4-5-16-14(13-15)6-11-23-16/h4-5,13H,2-3,6-12H2,1H3
InChIKeyMJIPBPFUABIJKR-UHFFFAOYSA-N
XLogP1.51
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.46
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2,3-dihydro-1-benzofuran-5-carbonyl)piperazine-1-sulfonamide
CID 62199773
2,3-dihydro-1-benzofuran-5-yl(pyrrolidin-1-yl)methanone
CID 60739558
2,3-dihydro-1-benzofuran-5-yl-[4-(1-methylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110816782
(4-fluorophenyl)-(4-propylsulfonyl-1,4-diazepan-1-yl)methanone
CID 110798399
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
2,3-dihydro-1-benzofuran-5-yl-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]methanone
CID 37439719
(3-fluorophenyl)-(4-propylsulfonyl-1,4-diazepan-1-yl)methanone
CID 110798366
[4-(benzenesulfonyl)piperazin-1-yl]-(2,3-dihydro-1-benzofuran-5-yl)methanone
CID 110805144
6-(4-propylsulfonylpiperazine-1-carbonyl)-3,4-dihydro-1H-quinolin-2-one
CID 110804837
3H-benzimidazol-5-yl-(4-propylsulfonyl-1,4-diazepan-1-yl)methanone
CID 110810196
3,4-dihydro-2H-chromen-6-yl(piperidin-1-yl)methanone
CID 110693318

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1-benzofuran-5-yl-(4-propylsulfonyl-1,4-diazepan-1-yl)methanone?
The IUPAC name of 2,3-dihydro-1-benzofuran-5-yl-(4-propylsulfonyl-1,4-diazepan-1-yl)methanone (CID 110810264) is 2,3-dihydro-1-benzofuran-5-yl-(4-propylsulfonyl-1,4-diazepan-1-yl)methanone.
What is the SMILES notation for 2,3-dihydro-1-benzofuran-5-yl-(4-propylsulfonyl-1,4-diazepan-1-yl)methanone?
The canonical SMILES for 2,3-dihydro-1-benzofuran-5-yl-(4-propylsulfonyl-1,4-diazepan-1-yl)methanone is CCCS(=O)(=O)N1CCCN(C(=O)c2ccc3c(c2)CCO3)CC1.
What is the InChIKey of 2,3-dihydro-1-benzofuran-5-yl-(4-propylsulfonyl-1,4-diazepan-1-yl)methanone?
The InChIKey is MJIPBPFUABIJKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O4S/c1-2-12-24(21,22)19-8-3-7-18(9-10-19)17(20)15-4-5-16-14(13-15)6-11-23-16/h4-5,13H,2-3,6-12H2,1H3.
What are the key properties of 2,3-dihydro-1-benzofuran-5-yl-(4-propylsulfonyl-1,4-diazepan-1-yl)methanone?
2,3-dihydro-1-benzofuran-5-yl-(4-propylsulfonyl-1,4-diazepan-1-yl)methanone has a molecular weight of 352.46 g/mol, XLogP of 1.51, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydro-1-benzofuran-5-yl-(4-propylsulfonyl-1,4-diazepan-1-yl)methanone is sourced from PubChem (CID 110810264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).