4-(3,4-dihydro-2H-chromen-6-ylsulfonyl)-3-(2-methylpropyl)-1,4-diazepan-2-one

C18H26N2O4S — CID 128506393

IUPAC4-(3,4-dihydro-2H-chromen-6-ylsulfonyl)-3-(2-methylpropyl)-1,4-diazepan-2-one
SMILESCC(C)CC1C(=O)NCCCN1S(=O)(=O)c1ccc2c(c1)CCCO2
InChIInChI=1S/C18H26N2O4S/c1-13(2)11-16-18(21)19-8-4-9-20(16)25(22,23)15-6-7-17-14(12-15)5-3-10-24-17/h6-7,12-13,16H,3-5,8-11H2,1-2H3,(H,19,21)
InChIKeyYFUOKJYREMTIDR-UHFFFAOYSA-N
MW366.48 g/mol
LogP1.94
Rot. Bonds4

About 4-(3,4-dihydro-2H-chromen-6-ylsulfonyl)-3-(2-methylpropyl)-1,4-diazepan-2-one

4-(3,4-dihydro-2H-chromen-6-ylsulfonyl)-3-(2-methylpropyl)-1,4-diazepan-2-one (PubChem CID 128506393) has the molecular formula C18H26N2O4S and a molecular weight of 366.48 g/mol. Its IUPAC name is 4-(3,4-dihydro-2H-chromen-6-ylsulfonyl)-3-(2-methylpropyl)-1,4-diazepan-2-one.

Molecular Properties

Compound Name4-(3,4-dihydro-2H-chromen-6-ylsulfonyl)-3-(2-methylpropyl)-1,4-diazepan-2-one
PubChem CID128506393
Molecular FormulaC18H26N2O4S
Molecular Weight366.48 g/mol
Exact Mass366.16
IUPAC Name4-(3,4-dihydro-2H-chromen-6-ylsulfonyl)-3-(2-methylpropyl)-1,4-diazepan-2-one
SMILESCC(C)CC1C(=O)NCCCN1S(=O)(=O)c1ccc2c(c1)CCCO2
InChIInChI=1S/C18H26N2O4S/c1-13(2)11-16-18(21)19-8-4-9-20(16)25(22,23)15-6-7-17-14(12-15)5-3-10-24-17/h6-7,12-13,16H,3-5,8-11H2,1-2H3,(H,19,21)
InChIKeyYFUOKJYREMTIDR-UHFFFAOYSA-N
XLogP1.94
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.48
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dihydro-2H-chromen-6-ylsulfonyl)-3-(2-methylpropyl)-1,4-diazepan-2-one?
The IUPAC name of 4-(3,4-dihydro-2H-chromen-6-ylsulfonyl)-3-(2-methylpropyl)-1,4-diazepan-2-one (CID 128506393) is 4-(3,4-dihydro-2H-chromen-6-ylsulfonyl)-3-(2-methylpropyl)-1,4-diazepan-2-one.
What is the SMILES notation for 4-(3,4-dihydro-2H-chromen-6-ylsulfonyl)-3-(2-methylpropyl)-1,4-diazepan-2-one?
The canonical SMILES for 4-(3,4-dihydro-2H-chromen-6-ylsulfonyl)-3-(2-methylpropyl)-1,4-diazepan-2-one is CC(C)CC1C(=O)NCCCN1S(=O)(=O)c1ccc2c(c1)CCCO2.
What is the InChIKey of 4-(3,4-dihydro-2H-chromen-6-ylsulfonyl)-3-(2-methylpropyl)-1,4-diazepan-2-one?
The InChIKey is YFUOKJYREMTIDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O4S/c1-13(2)11-16-18(21)19-8-4-9-20(16)25(22,23)15-6-7-17-14(12-15)5-3-10-24-17/h6-7,12-13,16H,3-5,8-11H2,1-2H3,(H,19,21).
What are the key properties of 4-(3,4-dihydro-2H-chromen-6-ylsulfonyl)-3-(2-methylpropyl)-1,4-diazepan-2-one?
4-(3,4-dihydro-2H-chromen-6-ylsulfonyl)-3-(2-methylpropyl)-1,4-diazepan-2-one has a molecular weight of 366.48 g/mol, XLogP of 1.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dihydro-2H-chromen-6-ylsulfonyl)-3-(2-methylpropyl)-1,4-diazepan-2-one is sourced from PubChem (CID 128506393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).