4-[4-[2-(ethylamino)-2-oxoethyl]piperazin-1-yl]sulfonylbutanoic acid

C12H23N3O5S — CID 60950984

IUPAC4-[4-[2-(ethylamino)-2-oxoethyl]piperazin-1-yl]sulfonylbutanoic acid
SMILESCCNC(=O)CN1CCN(S(=O)(=O)CCCC(=O)O)CC1
InChIInChI=1S/C12H23N3O5S/c1-2-13-11(16)10-14-5-7-15(8-6-14)21(19,20)9-3-4-12(17)18/h2-10H2,1H3,(H,13,16)(H,17,18)
InChIKeyRPSFISKGSQWJNW-UHFFFAOYSA-N
MW321.40 g/mol
LogP-1.07
Rot. Bonds8

About 4-[4-[2-(ethylamino)-2-oxoethyl]piperazin-1-yl]sulfonylbutanoic acid

4-[4-[2-(ethylamino)-2-oxoethyl]piperazin-1-yl]sulfonylbutanoic acid (PubChem CID 60950984) has the molecular formula C12H23N3O5S and a molecular weight of 321.40 g/mol. Its IUPAC name is 4-[4-[2-(ethylamino)-2-oxoethyl]piperazin-1-yl]sulfonylbutanoic acid.

Molecular Properties

Compound Name4-[4-[2-(ethylamino)-2-oxoethyl]piperazin-1-yl]sulfonylbutanoic acid
PubChem CID60950984
Molecular FormulaC12H23N3O5S
Molecular Weight321.40 g/mol
Exact Mass321.14
IUPAC Name4-[4-[2-(ethylamino)-2-oxoethyl]piperazin-1-yl]sulfonylbutanoic acid
SMILESCCNC(=O)CN1CCN(S(=O)(=O)CCCC(=O)O)CC1
InChIInChI=1S/C12H23N3O5S/c1-2-13-11(16)10-14-5-7-15(8-6-14)21(19,20)9-3-4-12(17)18/h2-10H2,1H3,(H,13,16)(H,17,18)
InChIKeyRPSFISKGSQWJNW-UHFFFAOYSA-N
XLogP-1.07
TPSA107.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 5-1.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-ethyl-2-(4-methylsulfonylpiperazin-1-yl)acetamide
CID 27128586
4-(4-methoxycarbonylpiperazin-1-yl)sulfonylbutanoic acid
CID 54916113
4-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylbutanoic acid
CID 43501356
2-[4-[2-(ethylamino)-2-oxoethyl]-1,4-diazepan-1-yl]acetic acid
CID 55119243
4-[4-(ethylaminomethyl)piperidin-1-yl]sulfonylbutanoic acid
CID 80552508
2-[4-(4-methoxy-4-oxobutyl)sulfonyl-1,4-diazepan-1-yl]acetic acid
CID 62823770
4-[4-(dimethylsulfamoyl)piperazin-1-yl]sulfonylbutanoic acid
CID 60951985
N-ethyl-2-[4-[(4-fluorophenyl)methylsulfonyl]piperazin-1-yl]acetamide
CID 37307741
2-[4-(3-methoxypropylsulfonyl)piperazin-1-yl]acetic acid
CID 63290308
2-(azetidin-1-yl)-N-ethylacetamide
CID 129266397
6-[[2-[4,7,10-tris[2-(5-carboxypentylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoic acid
CID 122205584
4-[[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetyl]amino]butanoic acid
CID 119352613

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(ethylamino)-2-oxoethyl]piperazin-1-yl]sulfonylbutanoic acid?
The IUPAC name of 4-[4-[2-(ethylamino)-2-oxoethyl]piperazin-1-yl]sulfonylbutanoic acid (CID 60950984) is 4-[4-[2-(ethylamino)-2-oxoethyl]piperazin-1-yl]sulfonylbutanoic acid.
What is the SMILES notation for 4-[4-[2-(ethylamino)-2-oxoethyl]piperazin-1-yl]sulfonylbutanoic acid?
The canonical SMILES for 4-[4-[2-(ethylamino)-2-oxoethyl]piperazin-1-yl]sulfonylbutanoic acid is CCNC(=O)CN1CCN(S(=O)(=O)CCCC(=O)O)CC1.
What is the InChIKey of 4-[4-[2-(ethylamino)-2-oxoethyl]piperazin-1-yl]sulfonylbutanoic acid?
The InChIKey is RPSFISKGSQWJNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O5S/c1-2-13-11(16)10-14-5-7-15(8-6-14)21(19,20)9-3-4-12(17)18/h2-10H2,1H3,(H,13,16)(H,17,18).
What are the key properties of 4-[4-[2-(ethylamino)-2-oxoethyl]piperazin-1-yl]sulfonylbutanoic acid?
4-[4-[2-(ethylamino)-2-oxoethyl]piperazin-1-yl]sulfonylbutanoic acid has a molecular weight of 321.40 g/mol, XLogP of -1.07, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(ethylamino)-2-oxoethyl]piperazin-1-yl]sulfonylbutanoic acid is sourced from PubChem (CID 60950984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).