2-[4-(3-methylsulfonylpropanoyl)-1,4-diazepan-1-yl]acetic acid

C11H20N2O5S — CID 55119434

IUPAC2-[4-(3-methylsulfonylpropanoyl)-1,4-diazepan-1-yl]acetic acid
SMILESCS(=O)(=O)CCC(=O)N1CCCN(CC(=O)O)CC1
InChIInChI=1S/C11H20N2O5S/c1-19(17,18)8-3-10(14)13-5-2-4-12(6-7-13)9-11(15)16/h2-9H2,1H3,(H,15,16)
InChIKeyNUKVQNRQVMCUQD-UHFFFAOYSA-N
MW292.36 g/mol
LogP-0.96
Rot. Bonds5

About 2-[4-(3-methylsulfonylpropanoyl)-1,4-diazepan-1-yl]acetic acid

2-[4-(3-methylsulfonylpropanoyl)-1,4-diazepan-1-yl]acetic acid (PubChem CID 55119434) has the molecular formula C11H20N2O5S and a molecular weight of 292.36 g/mol. Its IUPAC name is 2-[4-(3-methylsulfonylpropanoyl)-1,4-diazepan-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(3-methylsulfonylpropanoyl)-1,4-diazepan-1-yl]acetic acid
PubChem CID55119434
Molecular FormulaC11H20N2O5S
Molecular Weight292.36 g/mol
Exact Mass292.11
IUPAC Name2-[4-(3-methylsulfonylpropanoyl)-1,4-diazepan-1-yl]acetic acid
SMILESCS(=O)(=O)CCC(=O)N1CCCN(CC(=O)O)CC1
InChIInChI=1S/C11H20N2O5S/c1-19(17,18)8-3-10(14)13-5-2-4-12(6-7-13)9-11(15)16/h2-9H2,1H3,(H,15,16)
InChIKeyNUKVQNRQVMCUQD-UHFFFAOYSA-N
XLogP-0.96
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 5-0.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-methylsulfonylpropanoyl)-1,4-diazepan-1-yl]acetic acid?
The IUPAC name of 2-[4-(3-methylsulfonylpropanoyl)-1,4-diazepan-1-yl]acetic acid (CID 55119434) is 2-[4-(3-methylsulfonylpropanoyl)-1,4-diazepan-1-yl]acetic acid.
What is the SMILES notation for 2-[4-(3-methylsulfonylpropanoyl)-1,4-diazepan-1-yl]acetic acid?
The canonical SMILES for 2-[4-(3-methylsulfonylpropanoyl)-1,4-diazepan-1-yl]acetic acid is CS(=O)(=O)CCC(=O)N1CCCN(CC(=O)O)CC1.
What is the InChIKey of 2-[4-(3-methylsulfonylpropanoyl)-1,4-diazepan-1-yl]acetic acid?
The InChIKey is NUKVQNRQVMCUQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O5S/c1-19(17,18)8-3-10(14)13-5-2-4-12(6-7-13)9-11(15)16/h2-9H2,1H3,(H,15,16).
What are the key properties of 2-[4-(3-methylsulfonylpropanoyl)-1,4-diazepan-1-yl]acetic acid?
2-[4-(3-methylsulfonylpropanoyl)-1,4-diazepan-1-yl]acetic acid has a molecular weight of 292.36 g/mol, XLogP of -0.96, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-methylsulfonylpropanoyl)-1,4-diazepan-1-yl]acetic acid is sourced from PubChem (CID 55119434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).