2-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-N-(2,4,4-trimethylpentan-2-yl)acetamide

C20H32ClN3O3S — CID 8690942

IUPAC2-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-N-(2,4,4-trimethylpentan-2-yl)acetamide
SMILESCC(C)(C)CC(C)(C)NC(=O)CN1CCN(S(=O)(=O)c2cccc(Cl)c2)CC1
InChIInChI=1S/C20H32ClN3O3S/c1-19(2,3)15-20(4,5)22-18(25)14-23-9-11-24(12-10-23)28(26,27)17-8-6-7-16(21)13-17/h6-8,13H,9-12,14-15H2,1-5H3,(H,22,25)
InChIKeyWIEXHMPYGPBKKI-UHFFFAOYSA-N
MW430.01 g/mol
LogP2.98
Rot. Bonds6

About 2-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-N-(2,4,4-trimethylpentan-2-yl)acetamide

2-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-N-(2,4,4-trimethylpentan-2-yl)acetamide (PubChem CID 8690942) has the molecular formula C20H32ClN3O3S and a molecular weight of 430.01 g/mol. Its IUPAC name is 2-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-N-(2,4,4-trimethylpentan-2-yl)acetamide.

Molecular Properties

Compound Name2-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-N-(2,4,4-trimethylpentan-2-yl)acetamide
PubChem CID8690942
Molecular FormulaC20H32ClN3O3S
Molecular Weight430.01 g/mol
Exact Mass429.19
IUPAC Name2-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-N-(2,4,4-trimethylpentan-2-yl)acetamide
SMILESCC(C)(C)CC(C)(C)NC(=O)CN1CCN(S(=O)(=O)c2cccc(Cl)c2)CC1
InChIInChI=1S/C20H32ClN3O3S/c1-19(2,3)15-20(4,5)22-18(25)14-23-9-11-24(12-10-23)28(26,27)17-8-6-7-16(21)13-17/h6-8,13H,9-12,14-15H2,1-5H3,(H,22,25)
InChIKeyWIEXHMPYGPBKKI-UHFFFAOYSA-N
XLogP2.98
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.01
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(3-bromophenyl)sulfonylpiperazin-1-yl]-N-tert-butylacetamide
CID 40751750
2-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-N-(2-methylpropylcarbamoyl)acetamide
CID 8757875
2-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 27185871
N-(2-bromo-4-methylphenyl)-2-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]acetamide
CID 27185823
N-(4-chloro-3-nitrophenyl)-2-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]acetamide
CID 27185867
4-(3-chlorophenyl)sulfonyl-N-(2,2-dimethylpropyl)piperazine-1-carboxamide
CID 110811211
2-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-N-(2-methyl-3-nitrophenyl)acetamide
CID 27185929
2-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-N-(2,3-dihydro-1H-inden-5-yl)acetamide
CID 4824648
3-pyrrolidin-1-ylsulfonyl-N-(2,4,4-trimethylpentan-2-yl)benzamide
CID 17226990
2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-(2,4,4-trimethylpentan-2-yl)acetamide
CID 8692768
N-(2-methylbutan-2-yl)-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 8692203
2-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-N-[(2-methylcyclohexyl)carbamoyl]acetamide
CID 55354596

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-N-(2,4,4-trimethylpentan-2-yl)acetamide?
The IUPAC name of 2-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-N-(2,4,4-trimethylpentan-2-yl)acetamide (CID 8690942) is 2-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-N-(2,4,4-trimethylpentan-2-yl)acetamide.
What is the SMILES notation for 2-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-N-(2,4,4-trimethylpentan-2-yl)acetamide?
The canonical SMILES for 2-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-N-(2,4,4-trimethylpentan-2-yl)acetamide is CC(C)(C)CC(C)(C)NC(=O)CN1CCN(S(=O)(=O)c2cccc(Cl)c2)CC1.
What is the InChIKey of 2-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-N-(2,4,4-trimethylpentan-2-yl)acetamide?
The InChIKey is WIEXHMPYGPBKKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32ClN3O3S/c1-19(2,3)15-20(4,5)22-18(25)14-23-9-11-24(12-10-23)28(26,27)17-8-6-7-16(21)13-17/h6-8,13H,9-12,14-15H2,1-5H3,(H,22,25).
What are the key properties of 2-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-N-(2,4,4-trimethylpentan-2-yl)acetamide?
2-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-N-(2,4,4-trimethylpentan-2-yl)acetamide has a molecular weight of 430.01 g/mol, XLogP of 2.98, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-N-(2,4,4-trimethylpentan-2-yl)acetamide is sourced from PubChem (CID 8690942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).