1-(4-propan-2-ylsulfonyl-1,4-diazepan-1-yl)ethanone

C10H20N2O3S — CID 3690352

IUPAC1-(4-propan-2-ylsulfonyl-1,4-diazepan-1-yl)ethanone
SMILESCC(=O)N1CCCN(S(=O)(=O)C(C)C)CC1
InChIInChI=1S/C10H20N2O3S/c1-9(2)16(14,15)12-6-4-5-11(7-8-12)10(3)13/h9H,4-8H2,1-3H3
InChIKeyUIDKLQJHIVGMOB-UHFFFAOYSA-N
MW248.35 g/mol
LogP0.28
Rot. Bonds2

About 1-(4-propan-2-ylsulfonyl-1,4-diazepan-1-yl)ethanone

1-(4-propan-2-ylsulfonyl-1,4-diazepan-1-yl)ethanone (PubChem CID 3690352) has the molecular formula C10H20N2O3S and a molecular weight of 248.35 g/mol. Its IUPAC name is 1-(4-propan-2-ylsulfonyl-1,4-diazepan-1-yl)ethanone.

Molecular Properties

Compound Name1-(4-propan-2-ylsulfonyl-1,4-diazepan-1-yl)ethanone
PubChem CID3690352
Molecular FormulaC10H20N2O3S
Molecular Weight248.35 g/mol
Exact Mass248.12
IUPAC Name1-(4-propan-2-ylsulfonyl-1,4-diazepan-1-yl)ethanone
SMILESCC(=O)N1CCCN(S(=O)(=O)C(C)C)CC1
InChIInChI=1S/C10H20N2O3S/c1-9(2)16(14,15)12-6-4-5-11(7-8-12)10(3)13/h9H,4-8H2,1-3H3
InChIKeyUIDKLQJHIVGMOB-UHFFFAOYSA-N
XLogP0.28
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.35
LogP ≤ 50.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-propan-2-ylsulfonyl-1,4-diazepan-1-yl)ethanone?
The IUPAC name of 1-(4-propan-2-ylsulfonyl-1,4-diazepan-1-yl)ethanone (CID 3690352) is 1-(4-propan-2-ylsulfonyl-1,4-diazepan-1-yl)ethanone.
What is the SMILES notation for 1-(4-propan-2-ylsulfonyl-1,4-diazepan-1-yl)ethanone?
The canonical SMILES for 1-(4-propan-2-ylsulfonyl-1,4-diazepan-1-yl)ethanone is CC(=O)N1CCCN(S(=O)(=O)C(C)C)CC1.
What is the InChIKey of 1-(4-propan-2-ylsulfonyl-1,4-diazepan-1-yl)ethanone?
The InChIKey is UIDKLQJHIVGMOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2O3S/c1-9(2)16(14,15)12-6-4-5-11(7-8-12)10(3)13/h9H,4-8H2,1-3H3.
What are the key properties of 1-(4-propan-2-ylsulfonyl-1,4-diazepan-1-yl)ethanone?
1-(4-propan-2-ylsulfonyl-1,4-diazepan-1-yl)ethanone has a molecular weight of 248.35 g/mol, XLogP of 0.28, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-propan-2-ylsulfonyl-1,4-diazepan-1-yl)ethanone is sourced from PubChem (CID 3690352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).