2-(4-methylsulfonyl-1,4-diazepan-1-yl)-N-propan-2-ylacetamide

C11H23N3O3S — CID 47151722

IUPAC2-(4-methylsulfonyl-1,4-diazepan-1-yl)-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)CN1CCCN(S(C)(=O)=O)CC1
InChIInChI=1S/C11H23N3O3S/c1-10(2)12-11(15)9-13-5-4-6-14(8-7-13)18(3,16)17/h10H,4-9H2,1-3H3,(H,12,15)
InChIKeyYKSMQYYQYRAHFX-UHFFFAOYSA-N
MW277.39 g/mol
LogP-0.52
Rot. Bonds4

About 2-(4-methylsulfonyl-1,4-diazepan-1-yl)-N-propan-2-ylacetamide

2-(4-methylsulfonyl-1,4-diazepan-1-yl)-N-propan-2-ylacetamide (PubChem CID 47151722) has the molecular formula C11H23N3O3S and a molecular weight of 277.39 g/mol. Its IUPAC name is 2-(4-methylsulfonyl-1,4-diazepan-1-yl)-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-(4-methylsulfonyl-1,4-diazepan-1-yl)-N-propan-2-ylacetamide
PubChem CID47151722
Molecular FormulaC11H23N3O3S
Molecular Weight277.39 g/mol
Exact Mass277.15
IUPAC Name2-(4-methylsulfonyl-1,4-diazepan-1-yl)-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)CN1CCCN(S(C)(=O)=O)CC1
InChIInChI=1S/C11H23N3O3S/c1-10(2)12-11(15)9-13-5-4-6-14(8-7-13)18(3,16)17/h10H,4-9H2,1-3H3,(H,12,15)
InChIKeyYKSMQYYQYRAHFX-UHFFFAOYSA-N
XLogP-0.52
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.39
LogP ≤ 5-0.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylsulfonyl-1,4-diazepan-1-yl)-N-propan-2-ylacetamide?
The IUPAC name of 2-(4-methylsulfonyl-1,4-diazepan-1-yl)-N-propan-2-ylacetamide (CID 47151722) is 2-(4-methylsulfonyl-1,4-diazepan-1-yl)-N-propan-2-ylacetamide.
What is the SMILES notation for 2-(4-methylsulfonyl-1,4-diazepan-1-yl)-N-propan-2-ylacetamide?
The canonical SMILES for 2-(4-methylsulfonyl-1,4-diazepan-1-yl)-N-propan-2-ylacetamide is CC(C)NC(=O)CN1CCCN(S(C)(=O)=O)CC1.
What is the InChIKey of 2-(4-methylsulfonyl-1,4-diazepan-1-yl)-N-propan-2-ylacetamide?
The InChIKey is YKSMQYYQYRAHFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23N3O3S/c1-10(2)12-11(15)9-13-5-4-6-14(8-7-13)18(3,16)17/h10H,4-9H2,1-3H3,(H,12,15).
What are the key properties of 2-(4-methylsulfonyl-1,4-diazepan-1-yl)-N-propan-2-ylacetamide?
2-(4-methylsulfonyl-1,4-diazepan-1-yl)-N-propan-2-ylacetamide has a molecular weight of 277.39 g/mol, XLogP of -0.52, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylsulfonyl-1,4-diazepan-1-yl)-N-propan-2-ylacetamide is sourced from PubChem (CID 47151722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).