1-(3,4-dihydro-2H-chromen-6-ylsulfonyl)-1,4-diazepane

C14H20N2O3S — CID 98781188

IUPAC1-(3,4-dihydro-2H-chromen-6-ylsulfonyl)-1,4-diazepane
SMILESO=S(=O)(c1ccc2c(c1)CCCO2)N1CCCNCC1
InChIInChI=1S/C14H20N2O3S/c17-20(18,16-8-2-6-15-7-9-16)13-4-5-14-12(11-13)3-1-10-19-14/h4-5,11,15H,1-3,6-10H2
InChIKeyBTPLJIKJLRWRLC-UHFFFAOYSA-N
MW296.39 g/mol
LogP1.00
Rot. Bonds2

About 1-(3,4-dihydro-2H-chromen-6-ylsulfonyl)-1,4-diazepane

1-(3,4-dihydro-2H-chromen-6-ylsulfonyl)-1,4-diazepane (PubChem CID 98781188) has the molecular formula C14H20N2O3S and a molecular weight of 296.39 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-chromen-6-ylsulfonyl)-1,4-diazepane.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-chromen-6-ylsulfonyl)-1,4-diazepane
PubChem CID98781188
Molecular FormulaC14H20N2O3S
Molecular Weight296.39 g/mol
Exact Mass296.12
IUPAC Name1-(3,4-dihydro-2H-chromen-6-ylsulfonyl)-1,4-diazepane
SMILESO=S(=O)(c1ccc2c(c1)CCCO2)N1CCCNCC1
InChIInChI=1S/C14H20N2O3S/c17-20(18,16-8-2-6-15-7-9-16)13-4-5-14-12(11-13)3-1-10-19-14/h4-5,11,15H,1-3,6-10H2
InChIKeyBTPLJIKJLRWRLC-UHFFFAOYSA-N
XLogP1.00
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-1,4-diazepane
CID 43362279
1,4-bis(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-1,4-diazepane
CID 55511916
1-(3,4-dihydro-2H-chromen-6-ylsulfonyl)-4-ethylsulfonylpiperazine
CID 110819027
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazine;hydrochloride
CID 2758366
2-(3,4-dihydro-2H-chromen-6-ylsulfonyl)-3,4-dihydro-1H-isoquinoline
CID 110705617
1-(1,4-diazepan-1-yl)-2-(3,4-dihydro-2H-chromen-6-yl)ethanone
CID 96669750
1-[4-(3,4-dihydro-2H-chromen-6-ylsulfonyl)-1,4-diazepan-1-yl]-2-methylpropan-1-one
CID 75399279
3,4-dihydro-2H-chromene-6-sulfonic acid
CID 22471808
6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-1,4-benzoxazine
CID 82098760
1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)piperidin-4-amine
CID 43556396
1-(3,4-dihydro-2H-chromen-6-yl)piperazine
CID 15485010
(3S,4S)-1-(3,4-dihydro-2H-chromen-6-ylsulfonyl)-4-methylpyrrolidine-3-carboxylic acid
CID 122103880

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-chromen-6-ylsulfonyl)-1,4-diazepane?
The IUPAC name of 1-(3,4-dihydro-2H-chromen-6-ylsulfonyl)-1,4-diazepane (CID 98781188) is 1-(3,4-dihydro-2H-chromen-6-ylsulfonyl)-1,4-diazepane.
What is the SMILES notation for 1-(3,4-dihydro-2H-chromen-6-ylsulfonyl)-1,4-diazepane?
The canonical SMILES for 1-(3,4-dihydro-2H-chromen-6-ylsulfonyl)-1,4-diazepane is O=S(=O)(c1ccc2c(c1)CCCO2)N1CCCNCC1.
What is the InChIKey of 1-(3,4-dihydro-2H-chromen-6-ylsulfonyl)-1,4-diazepane?
The InChIKey is BTPLJIKJLRWRLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3S/c17-20(18,16-8-2-6-15-7-9-16)13-4-5-14-12(11-13)3-1-10-19-14/h4-5,11,15H,1-3,6-10H2.
What are the key properties of 1-(3,4-dihydro-2H-chromen-6-ylsulfonyl)-1,4-diazepane?
1-(3,4-dihydro-2H-chromen-6-ylsulfonyl)-1,4-diazepane has a molecular weight of 296.39 g/mol, XLogP of 1.00, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-chromen-6-ylsulfonyl)-1,4-diazepane is sourced from PubChem (CID 98781188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).