N-[1-(2-bromophenyl)ethyl]-3-methylsulfonyl-N-propylpropanamide

C15H22BrNO3S — CID 87025496

IUPACN-[1-(2-bromophenyl)ethyl]-3-methylsulfonyl-N-propylpropanamide
SMILESCCCN(C(=O)CCS(C)(=O)=O)C(C)c1ccccc1Br
InChIInChI=1S/C15H22BrNO3S/c1-4-10-17(15(18)9-11-21(3,19)20)12(2)13-7-5-6-8-14(13)16/h5-8,12H,4,9-11H2,1-3H3
InChIKeyYDSVKZNIUCBXKH-UHFFFAOYSA-N
MW376.32 g/mol
LogP3.18
Rot. Bonds7

About N-[1-(2-bromophenyl)ethyl]-3-methylsulfonyl-N-propylpropanamide

N-[1-(2-bromophenyl)ethyl]-3-methylsulfonyl-N-propylpropanamide (PubChem CID 87025496) has the molecular formula C15H22BrNO3S and a molecular weight of 376.32 g/mol. Its IUPAC name is N-[1-(2-bromophenyl)ethyl]-3-methylsulfonyl-N-propylpropanamide.

Molecular Properties

Compound NameN-[1-(2-bromophenyl)ethyl]-3-methylsulfonyl-N-propylpropanamide
PubChem CID87025496
Molecular FormulaC15H22BrNO3S
Molecular Weight376.32 g/mol
Exact Mass375.05
IUPAC NameN-[1-(2-bromophenyl)ethyl]-3-methylsulfonyl-N-propylpropanamide
SMILESCCCN(C(=O)CCS(C)(=O)=O)C(C)c1ccccc1Br
InChIInChI=1S/C15H22BrNO3S/c1-4-10-17(15(18)9-11-21(3,19)20)12(2)13-7-5-6-8-14(13)16/h5-8,12H,4,9-11H2,1-3H3
InChIKeyYDSVKZNIUCBXKH-UHFFFAOYSA-N
XLogP3.18
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.32
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze N-[1-(2-bromophenyl)ethyl]-3-methylsulfonyl-N-propylpropanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-bromophenyl)ethyl]-3-methylsulfonyl-N-propylpropanamide?
The IUPAC name of N-[1-(2-bromophenyl)ethyl]-3-methylsulfonyl-N-propylpropanamide (CID 87025496) is N-[1-(2-bromophenyl)ethyl]-3-methylsulfonyl-N-propylpropanamide.
What is the SMILES notation for N-[1-(2-bromophenyl)ethyl]-3-methylsulfonyl-N-propylpropanamide?
The canonical SMILES for N-[1-(2-bromophenyl)ethyl]-3-methylsulfonyl-N-propylpropanamide is CCCN(C(=O)CCS(C)(=O)=O)C(C)c1ccccc1Br.
What is the InChIKey of N-[1-(2-bromophenyl)ethyl]-3-methylsulfonyl-N-propylpropanamide?
The InChIKey is YDSVKZNIUCBXKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrNO3S/c1-4-10-17(15(18)9-11-21(3,19)20)12(2)13-7-5-6-8-14(13)16/h5-8,12H,4,9-11H2,1-3H3.
What are the key properties of N-[1-(2-bromophenyl)ethyl]-3-methylsulfonyl-N-propylpropanamide?
N-[1-(2-bromophenyl)ethyl]-3-methylsulfonyl-N-propylpropanamide has a molecular weight of 376.32 g/mol, XLogP of 3.18, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-bromophenyl)ethyl]-3-methylsulfonyl-N-propylpropanamide is sourced from PubChem (CID 87025496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).