3-[[4-[2-(dimethylamino)-2-oxoethyl]-1,4-diazepan-1-yl]sulfonyl]propanoic acid

C12H23N3O5S — CID 60951472

IUPAC3-[[4-[2-(dimethylamino)-2-oxoethyl]-1,4-diazepan-1-yl]sulfonyl]propanoic acid
SMILESCN(C)C(=O)CN1CCCN(S(=O)(=O)CCC(=O)O)CC1
InChIInChI=1S/C12H23N3O5S/c1-13(2)11(16)10-14-5-3-6-15(8-7-14)21(19,20)9-4-12(17)18/h3-10H2,1-2H3,(H,17,18)
InChIKeyBXWQBJKBZHVKOK-UHFFFAOYSA-N
MW321.40 g/mol
LogP-1.11
Rot. Bonds6

About 3-[[4-[2-(dimethylamino)-2-oxoethyl]-1,4-diazepan-1-yl]sulfonyl]propanoic acid

3-[[4-[2-(dimethylamino)-2-oxoethyl]-1,4-diazepan-1-yl]sulfonyl]propanoic acid (PubChem CID 60951472) has the molecular formula C12H23N3O5S and a molecular weight of 321.40 g/mol. Its IUPAC name is 3-[[4-[2-(dimethylamino)-2-oxoethyl]-1,4-diazepan-1-yl]sulfonyl]propanoic acid.

Molecular Properties

Compound Name3-[[4-[2-(dimethylamino)-2-oxoethyl]-1,4-diazepan-1-yl]sulfonyl]propanoic acid
PubChem CID60951472
Molecular FormulaC12H23N3O5S
Molecular Weight321.40 g/mol
Exact Mass321.14
IUPAC Name3-[[4-[2-(dimethylamino)-2-oxoethyl]-1,4-diazepan-1-yl]sulfonyl]propanoic acid
SMILESCN(C)C(=O)CN1CCCN(S(=O)(=O)CCC(=O)O)CC1
InChIInChI=1S/C12H23N3O5S/c1-13(2)11(16)10-14-5-3-6-15(8-7-14)21(19,20)9-4-12(17)18/h3-10H2,1-2H3,(H,17,18)
InChIKeyBXWQBJKBZHVKOK-UHFFFAOYSA-N
XLogP-1.11
TPSA98.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 5-1.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(chloromethylsulfonyl)-1,4-diazepan-1-yl]-N,N-dimethylacetamide
CID 55246213
N,N-dimethyl-2-(4-propan-2-ylsulfonyl-1,4-diazepan-1-yl)acetamide
CID 61355697
2-(azetidin-1-yl)-N,N-dimethylacetamide
CID 69256971
2-[4-(2-methylsulfonylethylsulfonyl)-1,4-diazepan-1-yl]acetic acid
CID 63245046
N,N-dimethyl-2-(4-sulfamoylpiperazin-1-yl)acetamide
CID 112683880
2-[4-(4-methoxy-4-oxobutyl)sulfonyl-1,4-diazepan-1-yl]acetic acid
CID 62823770
2-(4-acetyl-1,4-diazepan-1-yl)-N,N-dimethylacetamide
CID 60699636
2-[4-(2-methylsulfonylethylsulfonyl)piperazin-1-yl]acetic acid
CID 63245132
3-(4-tert-butylpiperazin-1-yl)sulfonylpropanoic acid
CID 61432663
N,N-dimethyl-2-[4-(2-piperidin-1-ylethyl)piperazin-1-yl]acetamide;ethane
CID 142367549
4,7-bis(carboxymethyl)-10-[2-(dimethylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododecane-1-carboxylic acid
CID 20603350
3-[(3S)-3-hydroxypiperidin-1-yl]sulfonylpropanoic acid
CID 93086343

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[2-(dimethylamino)-2-oxoethyl]-1,4-diazepan-1-yl]sulfonyl]propanoic acid?
The IUPAC name of 3-[[4-[2-(dimethylamino)-2-oxoethyl]-1,4-diazepan-1-yl]sulfonyl]propanoic acid (CID 60951472) is 3-[[4-[2-(dimethylamino)-2-oxoethyl]-1,4-diazepan-1-yl]sulfonyl]propanoic acid.
What is the SMILES notation for 3-[[4-[2-(dimethylamino)-2-oxoethyl]-1,4-diazepan-1-yl]sulfonyl]propanoic acid?
The canonical SMILES for 3-[[4-[2-(dimethylamino)-2-oxoethyl]-1,4-diazepan-1-yl]sulfonyl]propanoic acid is CN(C)C(=O)CN1CCCN(S(=O)(=O)CCC(=O)O)CC1.
What is the InChIKey of 3-[[4-[2-(dimethylamino)-2-oxoethyl]-1,4-diazepan-1-yl]sulfonyl]propanoic acid?
The InChIKey is BXWQBJKBZHVKOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O5S/c1-13(2)11(16)10-14-5-3-6-15(8-7-14)21(19,20)9-4-12(17)18/h3-10H2,1-2H3,(H,17,18).
What are the key properties of 3-[[4-[2-(dimethylamino)-2-oxoethyl]-1,4-diazepan-1-yl]sulfonyl]propanoic acid?
3-[[4-[2-(dimethylamino)-2-oxoethyl]-1,4-diazepan-1-yl]sulfonyl]propanoic acid has a molecular weight of 321.40 g/mol, XLogP of -1.11, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[2-(dimethylamino)-2-oxoethyl]-1,4-diazepan-1-yl]sulfonyl]propanoic acid is sourced from PubChem (CID 60951472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).