2-[[4-[2-(dimethylamino)-2-oxoethyl]-1,4-diazepan-1-yl]sulfonyl]acetic acid

C11H21N3O5S — CID 60951338

IUPAC2-[[4-[2-(dimethylamino)-2-oxoethyl]-1,4-diazepan-1-yl]sulfonyl]acetic acid
SMILESCN(C)C(=O)CN1CCCN(S(=O)(=O)CC(=O)O)CC1
InChIInChI=1S/C11H21N3O5S/c1-12(2)10(15)8-13-4-3-5-14(7-6-13)20(18,19)9-11(16)17/h3-9H2,1-2H3,(H,16,17)
InChIKeyMVCPYRSHIJFBFU-UHFFFAOYSA-N
MW307.37 g/mol
LogP-1.50
Rot. Bonds5

About 2-[[4-[2-(dimethylamino)-2-oxoethyl]-1,4-diazepan-1-yl]sulfonyl]acetic acid

2-[[4-[2-(dimethylamino)-2-oxoethyl]-1,4-diazepan-1-yl]sulfonyl]acetic acid (PubChem CID 60951338) has the molecular formula C11H21N3O5S and a molecular weight of 307.37 g/mol. Its IUPAC name is 2-[[4-[2-(dimethylamino)-2-oxoethyl]-1,4-diazepan-1-yl]sulfonyl]acetic acid.

Molecular Properties

Compound Name2-[[4-[2-(dimethylamino)-2-oxoethyl]-1,4-diazepan-1-yl]sulfonyl]acetic acid
PubChem CID60951338
Molecular FormulaC11H21N3O5S
Molecular Weight307.37 g/mol
Exact Mass307.12
IUPAC Name2-[[4-[2-(dimethylamino)-2-oxoethyl]-1,4-diazepan-1-yl]sulfonyl]acetic acid
SMILESCN(C)C(=O)CN1CCCN(S(=O)(=O)CC(=O)O)CC1
InChIInChI=1S/C11H21N3O5S/c1-12(2)10(15)8-13-4-3-5-14(7-6-13)20(18,19)9-11(16)17/h3-9H2,1-2H3,(H,16,17)
InChIKeyMVCPYRSHIJFBFU-UHFFFAOYSA-N
XLogP-1.50
TPSA98.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.37
LogP ≤ 5-1.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-(dimethylamino)-2-oxoethyl]-1,4-diazepan-1-yl]sulfonyl]acetic acid?
The IUPAC name of 2-[[4-[2-(dimethylamino)-2-oxoethyl]-1,4-diazepan-1-yl]sulfonyl]acetic acid (CID 60951338) is 2-[[4-[2-(dimethylamino)-2-oxoethyl]-1,4-diazepan-1-yl]sulfonyl]acetic acid.
What is the SMILES notation for 2-[[4-[2-(dimethylamino)-2-oxoethyl]-1,4-diazepan-1-yl]sulfonyl]acetic acid?
The canonical SMILES for 2-[[4-[2-(dimethylamino)-2-oxoethyl]-1,4-diazepan-1-yl]sulfonyl]acetic acid is CN(C)C(=O)CN1CCCN(S(=O)(=O)CC(=O)O)CC1.
What is the InChIKey of 2-[[4-[2-(dimethylamino)-2-oxoethyl]-1,4-diazepan-1-yl]sulfonyl]acetic acid?
The InChIKey is MVCPYRSHIJFBFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3O5S/c1-12(2)10(15)8-13-4-3-5-14(7-6-13)20(18,19)9-11(16)17/h3-9H2,1-2H3,(H,16,17).
What are the key properties of 2-[[4-[2-(dimethylamino)-2-oxoethyl]-1,4-diazepan-1-yl]sulfonyl]acetic acid?
2-[[4-[2-(dimethylamino)-2-oxoethyl]-1,4-diazepan-1-yl]sulfonyl]acetic acid has a molecular weight of 307.37 g/mol, XLogP of -1.50, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-(dimethylamino)-2-oxoethyl]-1,4-diazepan-1-yl]sulfonyl]acetic acid is sourced from PubChem (CID 60951338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).