2-[(4-bromophenyl)methylsulfonyl]-N-methyl-N-(1-methylpiperidin-4-yl)acetamide

C16H23BrN2O3S — CID 112826333

IUPAC2-[(4-bromophenyl)methylsulfonyl]-N-methyl-N-(1-methylpiperidin-4-yl)acetamide
SMILESCN1CCC(N(C)C(=O)CS(=O)(=O)Cc2ccc(Br)cc2)CC1
InChIInChI=1S/C16H23BrN2O3S/c1-18-9-7-15(8-10-18)19(2)16(20)12-23(21,22)11-13-3-5-14(17)6-4-13/h3-6,15H,7-12H2,1-2H3
InChIKeyFRNOKBDLMNTGDH-UHFFFAOYSA-N
MW403.34 g/mol
LogP1.92
Rot. Bonds5

About 2-[(4-bromophenyl)methylsulfonyl]-N-methyl-N-(1-methylpiperidin-4-yl)acetamide

2-[(4-bromophenyl)methylsulfonyl]-N-methyl-N-(1-methylpiperidin-4-yl)acetamide (PubChem CID 112826333) has the molecular formula C16H23BrN2O3S and a molecular weight of 403.34 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methylsulfonyl]-N-methyl-N-(1-methylpiperidin-4-yl)acetamide.

Molecular Properties

Compound Name2-[(4-bromophenyl)methylsulfonyl]-N-methyl-N-(1-methylpiperidin-4-yl)acetamide
PubChem CID112826333
Molecular FormulaC16H23BrN2O3S
Molecular Weight403.34 g/mol
Exact Mass402.06
IUPAC Name2-[(4-bromophenyl)methylsulfonyl]-N-methyl-N-(1-methylpiperidin-4-yl)acetamide
SMILESCN1CCC(N(C)C(=O)CS(=O)(=O)Cc2ccc(Br)cc2)CC1
InChIInChI=1S/C16H23BrN2O3S/c1-18-9-7-15(8-10-18)19(2)16(20)12-23(21,22)11-13-3-5-14(17)6-4-13/h3-6,15H,7-12H2,1-2H3
InChIKeyFRNOKBDLMNTGDH-UHFFFAOYSA-N
XLogP1.92
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.34
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methylsulfonyl]-N-methyl-N-(1-methylpiperidin-4-yl)acetamide?
The IUPAC name of 2-[(4-bromophenyl)methylsulfonyl]-N-methyl-N-(1-methylpiperidin-4-yl)acetamide (CID 112826333) is 2-[(4-bromophenyl)methylsulfonyl]-N-methyl-N-(1-methylpiperidin-4-yl)acetamide.
What is the SMILES notation for 2-[(4-bromophenyl)methylsulfonyl]-N-methyl-N-(1-methylpiperidin-4-yl)acetamide?
The canonical SMILES for 2-[(4-bromophenyl)methylsulfonyl]-N-methyl-N-(1-methylpiperidin-4-yl)acetamide is CN1CCC(N(C)C(=O)CS(=O)(=O)Cc2ccc(Br)cc2)CC1.
What is the InChIKey of 2-[(4-bromophenyl)methylsulfonyl]-N-methyl-N-(1-methylpiperidin-4-yl)acetamide?
The InChIKey is FRNOKBDLMNTGDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrN2O3S/c1-18-9-7-15(8-10-18)19(2)16(20)12-23(21,22)11-13-3-5-14(17)6-4-13/h3-6,15H,7-12H2,1-2H3.
What are the key properties of 2-[(4-bromophenyl)methylsulfonyl]-N-methyl-N-(1-methylpiperidin-4-yl)acetamide?
2-[(4-bromophenyl)methylsulfonyl]-N-methyl-N-(1-methylpiperidin-4-yl)acetamide has a molecular weight of 403.34 g/mol, XLogP of 1.92, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)methylsulfonyl]-N-methyl-N-(1-methylpiperidin-4-yl)acetamide is sourced from PubChem (CID 112826333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).