2-(4-bromo-3-methyl-N-methylsulfonylanilino)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]acetamide

C23H30BrN3O3S — CID 46767680

IUPAC2-(4-bromo-3-methyl-N-methylsulfonylanilino)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]acetamide
SMILESCc1cc(N(CC(=O)NCc2ccc(CN3CCCCC3)cc2)S(C)(=O)=O)ccc1Br
InChIInChI=1S/C23H30BrN3O3S/c1-18-14-21(10-11-22(18)24)27(31(2,29)30)17-23(28)25-15-19-6-8-20(9-7-19)16-26-12-4-3-5-13-26/h6-11,14H,3-5,12-13,15-17H2,1-2H3,(H,25,28)
InChIKeyHKGPIJZSHSWOHX-UHFFFAOYSA-N
MW508.48 g/mol
LogP3.83
Rot. Bonds8

About 2-(4-bromo-3-methyl-N-methylsulfonylanilino)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]acetamide

2-(4-bromo-3-methyl-N-methylsulfonylanilino)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]acetamide (PubChem CID 46767680) has the molecular formula C23H30BrN3O3S and a molecular weight of 508.48 g/mol. Its IUPAC name is 2-(4-bromo-3-methyl-N-methylsulfonylanilino)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]acetamide.

Molecular Properties

Compound Name2-(4-bromo-3-methyl-N-methylsulfonylanilino)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]acetamide
PubChem CID46767680
Molecular FormulaC23H30BrN3O3S
Molecular Weight508.48 g/mol
Exact Mass507.12
IUPAC Name2-(4-bromo-3-methyl-N-methylsulfonylanilino)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]acetamide
SMILESCc1cc(N(CC(=O)NCc2ccc(CN3CCCCC3)cc2)S(C)(=O)=O)ccc1Br
InChIInChI=1S/C23H30BrN3O3S/c1-18-14-21(10-11-22(18)24)27(31(2,29)30)17-23(28)25-15-19-6-8-20(9-7-19)16-26-12-4-3-5-13-26/h6-11,14H,3-5,12-13,15-17H2,1-2H3,(H,25,28)
InChIKeyHKGPIJZSHSWOHX-UHFFFAOYSA-N
XLogP3.83
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.48
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(N-methylsulfonyl-4-propan-2-ylanilino)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide
CID 46767085
2-(4-ethoxy-N-methylsulfonylanilino)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]acetamide
CID 46767593
2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]acetamide
CID 46767550
2-(N-methylsulfonyl-4-phenoxyanilino)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]acetamide
CID 46767610
2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide
CID 46767051
2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide
CID 46767097
2-(2-chloro-N-methylsulfonylanilino)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]acetamide
CID 46767585
2-(2,5-dichloro-N-methylsulfonylanilino)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]acetamide
CID 46767651
2-(4-bromo-3-methyl-N-methylsulfonylanilino)-N-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]acetamide
CID 30245238
2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]acetamide
CID 46767547
2-(4-bromo-3-methyl-N-methylsulfonylanilino)-N-(3-methylbutyl)acetamide
CID 48557581
(2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]propanamide
CID 94015378

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-3-methyl-N-methylsulfonylanilino)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]acetamide?
The IUPAC name of 2-(4-bromo-3-methyl-N-methylsulfonylanilino)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]acetamide (CID 46767680) is 2-(4-bromo-3-methyl-N-methylsulfonylanilino)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]acetamide.
What is the SMILES notation for 2-(4-bromo-3-methyl-N-methylsulfonylanilino)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]acetamide?
The canonical SMILES for 2-(4-bromo-3-methyl-N-methylsulfonylanilino)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]acetamide is Cc1cc(N(CC(=O)NCc2ccc(CN3CCCCC3)cc2)S(C)(=O)=O)ccc1Br.
What is the InChIKey of 2-(4-bromo-3-methyl-N-methylsulfonylanilino)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]acetamide?
The InChIKey is HKGPIJZSHSWOHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30BrN3O3S/c1-18-14-21(10-11-22(18)24)27(31(2,29)30)17-23(28)25-15-19-6-8-20(9-7-19)16-26-12-4-3-5-13-26/h6-11,14H,3-5,12-13,15-17H2,1-2H3,(H,25,28).
What are the key properties of 2-(4-bromo-3-methyl-N-methylsulfonylanilino)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]acetamide?
2-(4-bromo-3-methyl-N-methylsulfonylanilino)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]acetamide has a molecular weight of 508.48 g/mol, XLogP of 3.83, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-3-methyl-N-methylsulfonylanilino)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]acetamide is sourced from PubChem (CID 46767680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).