1-[4-(3,4-dihydro-2H-chromen-6-ylsulfonyl)-1,4-diazepan-1-yl]-2-methylpropan-1-one

C18H26N2O4S — CID 75399279

IUPAC1-[4-(3,4-dihydro-2H-chromen-6-ylsulfonyl)-1,4-diazepan-1-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1CCCN(S(=O)(=O)c2ccc3c(c2)CCCO3)CC1
InChIInChI=1S/C18H26N2O4S/c1-14(2)18(21)19-8-4-9-20(11-10-19)25(22,23)16-6-7-17-15(13-16)5-3-12-24-17/h6-7,13-14H,3-5,8-12H2,1-2H3
InChIKeyDFYSCXIUEJBSMU-UHFFFAOYSA-N
MW366.48 g/mol
LogP1.89
Rot. Bonds3

About 1-[4-(3,4-dihydro-2H-chromen-6-ylsulfonyl)-1,4-diazepan-1-yl]-2-methylpropan-1-one

1-[4-(3,4-dihydro-2H-chromen-6-ylsulfonyl)-1,4-diazepan-1-yl]-2-methylpropan-1-one (PubChem CID 75399279) has the molecular formula C18H26N2O4S and a molecular weight of 366.48 g/mol. Its IUPAC name is 1-[4-(3,4-dihydro-2H-chromen-6-ylsulfonyl)-1,4-diazepan-1-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[4-(3,4-dihydro-2H-chromen-6-ylsulfonyl)-1,4-diazepan-1-yl]-2-methylpropan-1-one
PubChem CID75399279
Molecular FormulaC18H26N2O4S
Molecular Weight366.48 g/mol
Exact Mass366.16
IUPAC Name1-[4-(3,4-dihydro-2H-chromen-6-ylsulfonyl)-1,4-diazepan-1-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1CCCN(S(=O)(=O)c2ccc3c(c2)CCCO3)CC1
InChIInChI=1S/C18H26N2O4S/c1-14(2)18(21)19-8-4-9-20(11-10-19)25(22,23)16-6-7-17-15(13-16)5-3-12-24-17/h6-7,13-14H,3-5,8-12H2,1-2H3
InChIKeyDFYSCXIUEJBSMU-UHFFFAOYSA-N
XLogP1.89
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.48
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(1,3-benzodioxol-5-ylsulfonyl)-1,4-diazepan-1-yl]-2-methylpropan-1-one
CID 110796917
1-[4-[2-(3,4-dihydro-2H-chromen-6-yl)acetyl]-1,4-diazepan-1-yl]-2-methylpropan-1-one
CID 110806382
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
(2S)-2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 9357149
1-[4-[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]-1,4-diazepan-1-yl]-2-methylpropan-1-one
CID 110806404
1-(3,4-dihydro-2H-chromen-6-ylsulfonyl)-1,4-diazepane
CID 98781188
1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,4-diazepan-1-yl]-2-methyl-3-(methylamino)propan-1-one;hydrochloride
CID 119762418
tert-butyl 4-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)piperazine-1-carboxylate
CID 51301240
2-methyl-1-[4-[4-(2-methylpropyl)phenyl]sulfonyl-1,4-diazepan-1-yl]propan-1-one
CID 110796956
[1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 51294863
(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-[4-(3,4-dihydro-2H-chromen-6-ylsulfonyl)-1,4-diazepan-1-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[4-(3,4-dihydro-2H-chromen-6-ylsulfonyl)-1,4-diazepan-1-yl]-2-methylpropan-1-one (CID 75399279) is 1-[4-(3,4-dihydro-2H-chromen-6-ylsulfonyl)-1,4-diazepan-1-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[4-(3,4-dihydro-2H-chromen-6-ylsulfonyl)-1,4-diazepan-1-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[4-(3,4-dihydro-2H-chromen-6-ylsulfonyl)-1,4-diazepan-1-yl]-2-methylpropan-1-one is CC(C)C(=O)N1CCCN(S(=O)(=O)c2ccc3c(c2)CCCO3)CC1.
What is the InChIKey of 1-[4-(3,4-dihydro-2H-chromen-6-ylsulfonyl)-1,4-diazepan-1-yl]-2-methylpropan-1-one?
The InChIKey is DFYSCXIUEJBSMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O4S/c1-14(2)18(21)19-8-4-9-20(11-10-19)25(22,23)16-6-7-17-15(13-16)5-3-12-24-17/h6-7,13-14H,3-5,8-12H2,1-2H3.
What are the key properties of 1-[4-(3,4-dihydro-2H-chromen-6-ylsulfonyl)-1,4-diazepan-1-yl]-2-methylpropan-1-one?
1-[4-(3,4-dihydro-2H-chromen-6-ylsulfonyl)-1,4-diazepan-1-yl]-2-methylpropan-1-one has a molecular weight of 366.48 g/mol, XLogP of 1.89, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,4-dihydro-2H-chromen-6-ylsulfonyl)-1,4-diazepan-1-yl]-2-methylpropan-1-one is sourced from PubChem (CID 75399279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).