2-[(4-bromophenyl)methylsulfonyl]-N-[2-(methylamino)propyl]acetamide;hydrochloride

C13H20BrClN2O3S — CID 120830337

IUPAC2-[(4-bromophenyl)methylsulfonyl]-N-[2-(methylamino)propyl]acetamide;hydrochloride
SMILESCNC(C)CNC(=O)CS(=O)(=O)Cc1ccc(Br)cc1.Cl
InChIInChI=1S/C13H19BrN2O3S.ClH/c1-10(15-2)7-16-13(17)9-20(18,19)8-11-3-5-12(14)6-4-11;/h3-6,10,15H,7-9H2,1-2H3,(H,16,17);1H
InChIKeyYSXBZPYKUMSJQC-UHFFFAOYSA-N
MW399.74 g/mol
LogP1.51
Rot. Bonds7

About 2-[(4-bromophenyl)methylsulfonyl]-N-[2-(methylamino)propyl]acetamide;hydrochloride

2-[(4-bromophenyl)methylsulfonyl]-N-[2-(methylamino)propyl]acetamide;hydrochloride (PubChem CID 120830337) has the molecular formula C13H20BrClN2O3S and a molecular weight of 399.74 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methylsulfonyl]-N-[2-(methylamino)propyl]acetamide;hydrochloride.

Molecular Properties

Compound Name2-[(4-bromophenyl)methylsulfonyl]-N-[2-(methylamino)propyl]acetamide;hydrochloride
PubChem CID120830337
Molecular FormulaC13H20BrClN2O3S
Molecular Weight399.74 g/mol
Exact Mass398.01
IUPAC Name2-[(4-bromophenyl)methylsulfonyl]-N-[2-(methylamino)propyl]acetamide;hydrochloride
SMILESCNC(C)CNC(=O)CS(=O)(=O)Cc1ccc(Br)cc1.Cl
InChIInChI=1S/C13H19BrN2O3S.ClH/c1-10(15-2)7-16-13(17)9-20(18,19)8-11-3-5-12(14)6-4-11;/h3-6,10,15H,7-9H2,1-2H3,(H,16,17);1H
InChIKeyYSXBZPYKUMSJQC-UHFFFAOYSA-N
XLogP1.51
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.74
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methylsulfonyl]-N-[2-(methylamino)propyl]acetamide;hydrochloride?
The IUPAC name of 2-[(4-bromophenyl)methylsulfonyl]-N-[2-(methylamino)propyl]acetamide;hydrochloride (CID 120830337) is 2-[(4-bromophenyl)methylsulfonyl]-N-[2-(methylamino)propyl]acetamide;hydrochloride.
What is the SMILES notation for 2-[(4-bromophenyl)methylsulfonyl]-N-[2-(methylamino)propyl]acetamide;hydrochloride?
The canonical SMILES for 2-[(4-bromophenyl)methylsulfonyl]-N-[2-(methylamino)propyl]acetamide;hydrochloride is CNC(C)CNC(=O)CS(=O)(=O)Cc1ccc(Br)cc1.Cl.
What is the InChIKey of 2-[(4-bromophenyl)methylsulfonyl]-N-[2-(methylamino)propyl]acetamide;hydrochloride?
The InChIKey is YSXBZPYKUMSJQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O3S.ClH/c1-10(15-2)7-16-13(17)9-20(18,19)8-11-3-5-12(14)6-4-11;/h3-6,10,15H,7-9H2,1-2H3,(H,16,17);1H.
What are the key properties of 2-[(4-bromophenyl)methylsulfonyl]-N-[2-(methylamino)propyl]acetamide;hydrochloride?
2-[(4-bromophenyl)methylsulfonyl]-N-[2-(methylamino)propyl]acetamide;hydrochloride has a molecular weight of 399.74 g/mol, XLogP of 1.51, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)methylsulfonyl]-N-[2-(methylamino)propyl]acetamide;hydrochloride is sourced from PubChem (CID 120830337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).