3-methylbutyl 2-[1-(4-chlorophenyl)sulfonyl-3-oxopiperazin-2-yl]acetate

C17H23ClN2O5S — CID 17079717

IUPAC3-methylbutyl 2-[1-(4-chlorophenyl)sulfonyl-3-oxopiperazin-2-yl]acetate
SMILESCC(C)CCOC(=O)CC1C(=O)NCCN1S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C17H23ClN2O5S/c1-12(2)7-10-25-16(21)11-15-17(22)19-8-9-20(15)26(23,24)14-5-3-13(18)4-6-14/h3-6,12,15H,7-11H2,1-2H3,(H,19,22)
InChIKeyYRXAOJLLKILNCU-UHFFFAOYSA-N
MW402.90 g/mol
LogP1.81
Rot. Bonds7

About 3-methylbutyl 2-[1-(4-chlorophenyl)sulfonyl-3-oxopiperazin-2-yl]acetate

3-methylbutyl 2-[1-(4-chlorophenyl)sulfonyl-3-oxopiperazin-2-yl]acetate (PubChem CID 17079717) has the molecular formula C17H23ClN2O5S and a molecular weight of 402.90 g/mol. Its IUPAC name is 3-methylbutyl 2-[1-(4-chlorophenyl)sulfonyl-3-oxopiperazin-2-yl]acetate.

Molecular Properties

Compound Name3-methylbutyl 2-[1-(4-chlorophenyl)sulfonyl-3-oxopiperazin-2-yl]acetate
PubChem CID17079717
Molecular FormulaC17H23ClN2O5S
Molecular Weight402.90 g/mol
Exact Mass402.10
IUPAC Name3-methylbutyl 2-[1-(4-chlorophenyl)sulfonyl-3-oxopiperazin-2-yl]acetate
SMILESCC(C)CCOC(=O)CC1C(=O)NCCN1S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C17H23ClN2O5S/c1-12(2)7-10-25-16(21)11-15-17(22)19-8-9-20(15)26(23,24)14-5-3-13(18)4-6-14/h3-6,12,15H,7-11H2,1-2H3,(H,19,22)
InChIKeyYRXAOJLLKILNCU-UHFFFAOYSA-N
XLogP1.81
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.90
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[(2R)-1-(4-chlorophenyl)sulfonyl-3-oxopiperazin-2-yl]acetate
CID 1479023
2-[1-(4-chlorophenyl)sulfonyl-3-oxopiperazin-2-yl]acetamide
CID 143068313
ethyl 2-[(2R)-1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]acetate
CID 1479019
ethyl 2-[(2S)-1-(benzenesulfonyl)-3-oxopiperazin-2-yl]acetate
CID 1479034
methyl 2-[1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]acetate
CID 17404752
2-[1-(4-chlorophenyl)sulfonyl-3-oxopiperazin-2-yl]-N-cyclopropylacetamide
CID 42653788
methyl 2-[(2R)-1-(4-bromophenyl)sulfonyl-3-oxopiperazin-2-yl]acetate
CID 25402199
ethyl 2-[(2S)-1-(2,4-dichlorophenyl)sulfonyl-3-oxopiperazin-2-yl]acetate
CID 1478976
ethyl 2-[1-(2,4-dichlorophenyl)sulfonyl-3-oxopiperazin-2-yl]acetate
CID 3767271
3-methylbutyl 2-[1-[[2-(4-chlorophenyl)acetyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17080007
(3R)-4-(4-chlorophenyl)sulfonyl-3-prop-2-ynylpiperazin-2-one
CID 86604871
4-(4-chlorophenyl)sulfonyl-3-propan-2-ylpiperazin-2-one
CID 110873370

Frequently Asked Questions

What is the IUPAC name of 3-methylbutyl 2-[1-(4-chlorophenyl)sulfonyl-3-oxopiperazin-2-yl]acetate?
The IUPAC name of 3-methylbutyl 2-[1-(4-chlorophenyl)sulfonyl-3-oxopiperazin-2-yl]acetate (CID 17079717) is 3-methylbutyl 2-[1-(4-chlorophenyl)sulfonyl-3-oxopiperazin-2-yl]acetate.
What is the SMILES notation for 3-methylbutyl 2-[1-(4-chlorophenyl)sulfonyl-3-oxopiperazin-2-yl]acetate?
The canonical SMILES for 3-methylbutyl 2-[1-(4-chlorophenyl)sulfonyl-3-oxopiperazin-2-yl]acetate is CC(C)CCOC(=O)CC1C(=O)NCCN1S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 3-methylbutyl 2-[1-(4-chlorophenyl)sulfonyl-3-oxopiperazin-2-yl]acetate?
The InChIKey is YRXAOJLLKILNCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClN2O5S/c1-12(2)7-10-25-16(21)11-15-17(22)19-8-9-20(15)26(23,24)14-5-3-13(18)4-6-14/h3-6,12,15H,7-11H2,1-2H3,(H,19,22).
What are the key properties of 3-methylbutyl 2-[1-(4-chlorophenyl)sulfonyl-3-oxopiperazin-2-yl]acetate?
3-methylbutyl 2-[1-(4-chlorophenyl)sulfonyl-3-oxopiperazin-2-yl]acetate has a molecular weight of 402.90 g/mol, XLogP of 1.81, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutyl 2-[1-(4-chlorophenyl)sulfonyl-3-oxopiperazin-2-yl]acetate is sourced from PubChem (CID 17079717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).