2-methyl-1-(4-propan-2-ylsulfonyl-1,4-diazepan-1-yl)propan-1-one

C12H24N2O3S — CID 53016337

IUPAC2-methyl-1-(4-propan-2-ylsulfonyl-1,4-diazepan-1-yl)propan-1-one
SMILESCC(C)C(=O)N1CCCN(S(=O)(=O)C(C)C)CC1
InChIInChI=1S/C12H24N2O3S/c1-10(2)12(15)13-6-5-7-14(9-8-13)18(16,17)11(3)4/h10-11H,5-9H2,1-4H3
InChIKeyOPBHTTOJCRIWLE-UHFFFAOYSA-N
MW276.40 g/mol
LogP0.91
Rot. Bonds3

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

2-methyl-1-(4-propan-2-ylsulfonyl-1,4-diazepan-1-yl)propan-1-one (PubChem CID 53016337) has the molecular formula C12H24N2O3S and a molecular weight of 276.40 g/mol. Its IUPAC name is 2-methyl-1-(4-propan-2-ylsulfonyl-1,4-diazepan-1-yl)propan-1-one.

Molecular Properties

Compound Name2-methyl-1-(4-propan-2-ylsulfonyl-1,4-diazepan-1-yl)propan-1-one
PubChem CID53016337
Molecular FormulaC12H24N2O3S
Molecular Weight276.40 g/mol
Exact Mass276.15
IUPAC Name2-methyl-1-(4-propan-2-ylsulfonyl-1,4-diazepan-1-yl)propan-1-one
SMILESCC(C)C(=O)N1CCCN(S(=O)(=O)C(C)C)CC1
InChIInChI=1S/C12H24N2O3S/c1-10(2)12(15)13-6-5-7-14(9-8-13)18(16,17)11(3)4/h10-11H,5-9H2,1-4H3
InChIKeyOPBHTTOJCRIWLE-UHFFFAOYSA-N
XLogP0.91
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.40
LogP ≤ 50.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(4-propan-2-ylsulfonyl-1,4-diazepan-1-yl)propan-1-one?
The IUPAC name of 2-methyl-1-(4-propan-2-ylsulfonyl-1,4-diazepan-1-yl)propan-1-one (CID 53016337) is 2-methyl-1-(4-propan-2-ylsulfonyl-1,4-diazepan-1-yl)propan-1-one.
What is the SMILES notation for 2-methyl-1-(4-propan-2-ylsulfonyl-1,4-diazepan-1-yl)propan-1-one?
The canonical SMILES for 2-methyl-1-(4-propan-2-ylsulfonyl-1,4-diazepan-1-yl)propan-1-one is CC(C)C(=O)N1CCCN(S(=O)(=O)C(C)C)CC1.
What is the InChIKey of 2-methyl-1-(4-propan-2-ylsulfonyl-1,4-diazepan-1-yl)propan-1-one?
The InChIKey is OPBHTTOJCRIWLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O3S/c1-10(2)12(15)13-6-5-7-14(9-8-13)18(16,17)11(3)4/h10-11H,5-9H2,1-4H3.
What are the key properties of 2-methyl-1-(4-propan-2-ylsulfonyl-1,4-diazepan-1-yl)propan-1-one?
2-methyl-1-(4-propan-2-ylsulfonyl-1,4-diazepan-1-yl)propan-1-one has a molecular weight of 276.40 g/mol, XLogP of 0.91, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(4-propan-2-ylsulfonyl-1,4-diazepan-1-yl)propan-1-one is sourced from PubChem (CID 53016337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).