2-(4-benzylsulfonylpiperazin-1-yl)-N-(4-bromo-3-methylphenyl)acetamide

C20H24BrN3O3S — CID 17486617

IUPAC2-(4-benzylsulfonylpiperazin-1-yl)-N-(4-bromo-3-methylphenyl)acetamide
SMILESCc1cc(NC(=O)CN2CCN(S(=O)(=O)Cc3ccccc3)CC2)ccc1Br
InChIInChI=1S/C20H24BrN3O3S/c1-16-13-18(7-8-19(16)21)22-20(25)14-23-9-11-24(12-10-23)28(26,27)15-17-5-3-2-4-6-17/h2-8,13H,9-12,14-15H2,1H3,(H,22,25)
InChIKeyUSRSEISCTHGYHE-UHFFFAOYSA-N
MW466.40 g/mol
LogP2.84
Rot. Bonds6

About 2-(4-benzylsulfonylpiperazin-1-yl)-N-(4-bromo-3-methylphenyl)acetamide

2-(4-benzylsulfonylpiperazin-1-yl)-N-(4-bromo-3-methylphenyl)acetamide (PubChem CID 17486617) has the molecular formula C20H24BrN3O3S and a molecular weight of 466.40 g/mol. Its IUPAC name is 2-(4-benzylsulfonylpiperazin-1-yl)-N-(4-bromo-3-methylphenyl)acetamide.

Molecular Properties

Compound Name2-(4-benzylsulfonylpiperazin-1-yl)-N-(4-bromo-3-methylphenyl)acetamide
PubChem CID17486617
Molecular FormulaC20H24BrN3O3S
Molecular Weight466.40 g/mol
Exact Mass465.07
IUPAC Name2-(4-benzylsulfonylpiperazin-1-yl)-N-(4-bromo-3-methylphenyl)acetamide
SMILESCc1cc(NC(=O)CN2CCN(S(=O)(=O)Cc3ccccc3)CC2)ccc1Br
InChIInChI=1S/C20H24BrN3O3S/c1-16-13-18(7-8-19(16)21)22-20(25)14-23-9-11-24(12-10-23)28(26,27)15-17-5-3-2-4-6-17/h2-8,13H,9-12,14-15H2,1H3,(H,22,25)
InChIKeyUSRSEISCTHGYHE-UHFFFAOYSA-N
XLogP2.84
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.40
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-benzylsulfonylpiperazin-1-yl)-N-(4-tert-butylphenyl)acetamide
CID 9443469
N-(4-bromo-3-methylphenyl)-2-pyrrolidin-1-ylacetamide
CID 8901793
2-(4-benzylsulfonylpiperazin-1-ium-1-yl)-N-(3,4-dimethylphenyl)acetamide
CID 9443438
N-(4-bromo-3-methylphenyl)-4-(piperidin-1-ylsulfonylmethyl)benzamide
CID 92671481
2-(4-benzylsulfonylpiperazin-1-yl)-N-(2,6-dichlorophenyl)acetamide
CID 17487617
N-(4-bromo-3-methylphenyl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]acetamide
CID 8690820
methyl 1-[2-(4-bromo-3-methylanilino)-2-oxoethyl]piperidine-4-carboxylate
CID 8742206
N-(4-bromo-3-methylphenyl)-2-[4-(thiophen-3-ylmethyl)piperazin-1-yl]acetamide
CID 17491998
1-[2-(4-bromo-3-methylanilino)-2-oxoethyl]piperidine-4-carboxamide
CID 8530988
N-(4-bromo-3-methylphenyl)-2-[3-[(4-methylphenyl)methylsulfonyl]indol-1-yl]acetamide
CID 30559630
2-(4-benzylpiperazin-1-yl)-N-(4-bromo-3-methylphenyl)-2-oxoacetamide
CID 108517021
4-[(1-benzylsulfonylpiperidine-4-carbonyl)amino]-2-methylbenzoic acid
CID 75429385

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzylsulfonylpiperazin-1-yl)-N-(4-bromo-3-methylphenyl)acetamide?
The IUPAC name of 2-(4-benzylsulfonylpiperazin-1-yl)-N-(4-bromo-3-methylphenyl)acetamide (CID 17486617) is 2-(4-benzylsulfonylpiperazin-1-yl)-N-(4-bromo-3-methylphenyl)acetamide.
What is the SMILES notation for 2-(4-benzylsulfonylpiperazin-1-yl)-N-(4-bromo-3-methylphenyl)acetamide?
The canonical SMILES for 2-(4-benzylsulfonylpiperazin-1-yl)-N-(4-bromo-3-methylphenyl)acetamide is Cc1cc(NC(=O)CN2CCN(S(=O)(=O)Cc3ccccc3)CC2)ccc1Br.
What is the InChIKey of 2-(4-benzylsulfonylpiperazin-1-yl)-N-(4-bromo-3-methylphenyl)acetamide?
The InChIKey is USRSEISCTHGYHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24BrN3O3S/c1-16-13-18(7-8-19(16)21)22-20(25)14-23-9-11-24(12-10-23)28(26,27)15-17-5-3-2-4-6-17/h2-8,13H,9-12,14-15H2,1H3,(H,22,25).
What are the key properties of 2-(4-benzylsulfonylpiperazin-1-yl)-N-(4-bromo-3-methylphenyl)acetamide?
2-(4-benzylsulfonylpiperazin-1-yl)-N-(4-bromo-3-methylphenyl)acetamide has a molecular weight of 466.40 g/mol, XLogP of 2.84, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzylsulfonylpiperazin-1-yl)-N-(4-bromo-3-methylphenyl)acetamide is sourced from PubChem (CID 17486617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).