2-[4-(4-bromo-2-chlorophenyl)sulfonylpiperazin-1-yl]-N-[(2S)-3-methylbutan-2-yl]acetamide

C17H25BrClN3O3S — CID 40941996

IUPAC2-[4-(4-bromo-2-chlorophenyl)sulfonylpiperazin-1-yl]-N-[(2S)-3-methylbutan-2-yl]acetamide
SMILESCC(C)[C@H](C)NC(=O)CN1CCN(S(=O)(=O)c2ccc(Br)cc2Cl)CC1
InChIInChI=1S/C17H25BrClN3O3S/c1-12(2)13(3)20-17(23)11-21-6-8-22(9-7-21)26(24,25)16-5-4-14(18)10-15(16)19/h4-5,10,12-13H,6-9,11H2,1-3H3,(H,20,23)/t13-/m0/s1
InChIKeyPEDZPQCCNMSKIJ-ZDUSSCGKSA-N
MW466.83 g/mol
LogP2.57
Rot. Bonds6

About 2-[4-(4-bromo-2-chlorophenyl)sulfonylpiperazin-1-yl]-N-[(2S)-3-methylbutan-2-yl]acetamide

2-[4-(4-bromo-2-chlorophenyl)sulfonylpiperazin-1-yl]-N-[(2S)-3-methylbutan-2-yl]acetamide (PubChem CID 40941996) has the molecular formula C17H25BrClN3O3S and a molecular weight of 466.83 g/mol. Its IUPAC name is 2-[4-(4-bromo-2-chlorophenyl)sulfonylpiperazin-1-yl]-N-[(2S)-3-methylbutan-2-yl]acetamide.

Molecular Properties

Compound Name2-[4-(4-bromo-2-chlorophenyl)sulfonylpiperazin-1-yl]-N-[(2S)-3-methylbutan-2-yl]acetamide
PubChem CID40941996
Molecular FormulaC17H25BrClN3O3S
Molecular Weight466.83 g/mol
Exact Mass465.05
IUPAC Name2-[4-(4-bromo-2-chlorophenyl)sulfonylpiperazin-1-yl]-N-[(2S)-3-methylbutan-2-yl]acetamide
SMILESCC(C)[C@H](C)NC(=O)CN1CCN(S(=O)(=O)c2ccc(Br)cc2Cl)CC1
InChIInChI=1S/C17H25BrClN3O3S/c1-12(2)13(3)20-17(23)11-21-6-8-22(9-7-21)26(24,25)16-5-4-14(18)10-15(16)19/h4-5,10,12-13H,6-9,11H2,1-3H3,(H,20,23)/t13-/m0/s1
InChIKeyPEDZPQCCNMSKIJ-ZDUSSCGKSA-N
XLogP2.57
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.83
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(4-bromo-2-chlorophenyl)sulfonylpiperazin-1-yl]-N-[(2R)-3-methylbutan-2-yl]acetamide
CID 40941994
2-[4-(4-bromo-2-chlorophenyl)sulfonylpiperazin-1-yl]-N-(3-fluorophenyl)acetamide
CID 29351809
N-[(2R)-3-methylbutan-2-yl]-2-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]acetamide
CID 8553864
1-(4-bromo-2-chlorophenyl)sulfonyl-4-ethylpiperazine
CID 7975709
2-[4-(benzenesulfonyl)piperazin-1-yl]-N-[(2R)-3-methylbutan-2-yl]acetamide
CID 8554158
2-[4-(4-bromo-2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-N-[(2S)-butan-2-yl]acetamide
CID 37308319
N-[(2R)-3-methylbutan-2-yl]-2-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 8553724
1-(4-bromo-2-chlorophenyl)sulfonyl-4-propan-2-ylpiperazine
CID 47117988
1-(4-bromo-2-chlorophenyl)sulfonyl-4-(2-bromoethyl)piperazine
CID 80675496
N-(3-methylbutan-2-yl)-2-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]acetamide
CID 17458832
2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-N-butan-2-ylacetamide
CID 46572120
N-[(2R)-3-methylbutan-2-yl]-2-[4-(4-propylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 8678550

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-bromo-2-chlorophenyl)sulfonylpiperazin-1-yl]-N-[(2S)-3-methylbutan-2-yl]acetamide?
The IUPAC name of 2-[4-(4-bromo-2-chlorophenyl)sulfonylpiperazin-1-yl]-N-[(2S)-3-methylbutan-2-yl]acetamide (CID 40941996) is 2-[4-(4-bromo-2-chlorophenyl)sulfonylpiperazin-1-yl]-N-[(2S)-3-methylbutan-2-yl]acetamide.
What is the SMILES notation for 2-[4-(4-bromo-2-chlorophenyl)sulfonylpiperazin-1-yl]-N-[(2S)-3-methylbutan-2-yl]acetamide?
The canonical SMILES for 2-[4-(4-bromo-2-chlorophenyl)sulfonylpiperazin-1-yl]-N-[(2S)-3-methylbutan-2-yl]acetamide is CC(C)[C@H](C)NC(=O)CN1CCN(S(=O)(=O)c2ccc(Br)cc2Cl)CC1.
What is the InChIKey of 2-[4-(4-bromo-2-chlorophenyl)sulfonylpiperazin-1-yl]-N-[(2S)-3-methylbutan-2-yl]acetamide?
The InChIKey is PEDZPQCCNMSKIJ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H25BrClN3O3S/c1-12(2)13(3)20-17(23)11-21-6-8-22(9-7-21)26(24,25)16-5-4-14(18)10-15(16)19/h4-5,10,12-13H,6-9,11H2,1-3H3,(H,20,23)/t13-/m0/s1.
What are the key properties of 2-[4-(4-bromo-2-chlorophenyl)sulfonylpiperazin-1-yl]-N-[(2S)-3-methylbutan-2-yl]acetamide?
2-[4-(4-bromo-2-chlorophenyl)sulfonylpiperazin-1-yl]-N-[(2S)-3-methylbutan-2-yl]acetamide has a molecular weight of 466.83 g/mol, XLogP of 2.57, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-bromo-2-chlorophenyl)sulfonylpiperazin-1-yl]-N-[(2S)-3-methylbutan-2-yl]acetamide is sourced from PubChem (CID 40941996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).