1,4-bis(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-1,4-diazepane

C21H24N2O6S2 — CID 55511916

IUPAC1,4-bis(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-1,4-diazepane
SMILESO=S(=O)(c1ccc2c(c1)CCO2)N1CCCN(S(=O)(=O)c2ccc3c(c2)CCO3)CC1
InChIInChI=1S/C21H24N2O6S2/c24-30(25,18-2-4-20-16(14-18)6-12-28-20)22-8-1-9-23(11-10-22)31(26,27)19-3-5-21-17(15-19)7-13-29-21/h2-5,14-15H,1,6-13H2
InChIKeyWQBUEGBPZLSIHX-UHFFFAOYSA-N
MW464.57 g/mol
LogP1.64
Rot. Bonds4

About 1,4-bis(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-1,4-diazepane

1,4-bis(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-1,4-diazepane (PubChem CID 55511916) has the molecular formula C21H24N2O6S2 and a molecular weight of 464.57 g/mol. Its IUPAC name is 1,4-bis(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-1,4-diazepane.

Molecular Properties

Compound Name1,4-bis(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-1,4-diazepane
PubChem CID55511916
Molecular FormulaC21H24N2O6S2
Molecular Weight464.57 g/mol
Exact Mass464.11
IUPAC Name1,4-bis(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-1,4-diazepane
SMILESO=S(=O)(c1ccc2c(c1)CCO2)N1CCCN(S(=O)(=O)c2ccc3c(c2)CCO3)CC1
InChIInChI=1S/C21H24N2O6S2/c24-30(25,18-2-4-20-16(14-18)6-12-28-20)22-8-1-9-23(11-10-22)31(26,27)19-3-5-21-17(15-19)7-13-29-21/h2-5,14-15H,1,6-13H2
InChIKeyWQBUEGBPZLSIHX-UHFFFAOYSA-N
XLogP1.64
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.57
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-N,N-diethylpiperazine-1-sulfonamide
CID 55502979
1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)piperidin-4-amine
CID 43556396
1-(3,4-dihydro-2H-chromen-6-ylsulfonyl)-4-ethylsulfonylpiperazine
CID 110819027
1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-4-pyridin-3-ylsulfonylpiperazine
CID 55627540
1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)pyrrolidine-3,4-diol
CID 106672599
1-(3,4-dihydro-2H-chromen-6-ylsulfonyl)-1,4-diazepane
CID 98781188
[1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 51294863
[1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)piperidin-3-yl]methanol
CID 43589686
1-[4-(3,4-dihydro-2H-chromen-6-ylsulfonyl)-1,4-diazepan-1-yl]-2-methylpropan-1-one
CID 75399279
(3R)-1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)pyrrolidin-3-ol
CID 66291738
tert-butyl 4-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)piperazine-1-carboxylate
CID 51301240
N-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-2,3-dihydro-1-benzofuran-5-sulfonamide
CID 55362628

Frequently Asked Questions

What is the IUPAC name of 1,4-bis(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-1,4-diazepane?
The IUPAC name of 1,4-bis(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-1,4-diazepane (CID 55511916) is 1,4-bis(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-1,4-diazepane.
What is the SMILES notation for 1,4-bis(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-1,4-diazepane?
The canonical SMILES for 1,4-bis(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-1,4-diazepane is O=S(=O)(c1ccc2c(c1)CCO2)N1CCCN(S(=O)(=O)c2ccc3c(c2)CCO3)CC1.
What is the InChIKey of 1,4-bis(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-1,4-diazepane?
The InChIKey is WQBUEGBPZLSIHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O6S2/c24-30(25,18-2-4-20-16(14-18)6-12-28-20)22-8-1-9-23(11-10-22)31(26,27)19-3-5-21-17(15-19)7-13-29-21/h2-5,14-15H,1,6-13H2.
What are the key properties of 1,4-bis(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-1,4-diazepane?
1,4-bis(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-1,4-diazepane has a molecular weight of 464.57 g/mol, XLogP of 1.64, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-1,4-diazepane is sourced from PubChem (CID 55511916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).