3-(4-bromophenyl)sulfonyl-N-[(4-methylphenyl)methyl]propanamide

C17H18BrNO3S — CID 4293406

IUPAC3-(4-bromophenyl)sulfonyl-N-[(4-methylphenyl)methyl]propanamide
SMILESCc1ccc(CNC(=O)CCS(=O)(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C17H18BrNO3S/c1-13-2-4-14(5-3-13)12-19-17(20)10-11-23(21,22)16-8-6-15(18)7-9-16/h2-9H,10-12H2,1H3,(H,19,20)
InChIKeyYLRBQPFFCAMCQC-UHFFFAOYSA-N
MW396.31 g/mol
LogP3.24
Rot. Bonds6

About 3-(4-bromophenyl)sulfonyl-N-[(4-methylphenyl)methyl]propanamide

3-(4-bromophenyl)sulfonyl-N-[(4-methylphenyl)methyl]propanamide (PubChem CID 4293406) has the molecular formula C17H18BrNO3S and a molecular weight of 396.31 g/mol. Its IUPAC name is 3-(4-bromophenyl)sulfonyl-N-[(4-methylphenyl)methyl]propanamide.

Molecular Properties

Compound Name3-(4-bromophenyl)sulfonyl-N-[(4-methylphenyl)methyl]propanamide
PubChem CID4293406
Molecular FormulaC17H18BrNO3S
Molecular Weight396.31 g/mol
Exact Mass395.02
IUPAC Name3-(4-bromophenyl)sulfonyl-N-[(4-methylphenyl)methyl]propanamide
SMILESCc1ccc(CNC(=O)CCS(=O)(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C17H18BrNO3S/c1-13-2-4-14(5-3-13)12-19-17(20)10-11-23(21,22)16-8-6-15(18)7-9-16/h2-9H,10-12H2,1H3,(H,19,20)
InChIKeyYLRBQPFFCAMCQC-UHFFFAOYSA-N
XLogP3.24
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.31
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)sulfonyl-N-[(4-methylphenyl)methyl]propanamide?
The IUPAC name of 3-(4-bromophenyl)sulfonyl-N-[(4-methylphenyl)methyl]propanamide (CID 4293406) is 3-(4-bromophenyl)sulfonyl-N-[(4-methylphenyl)methyl]propanamide.
What is the SMILES notation for 3-(4-bromophenyl)sulfonyl-N-[(4-methylphenyl)methyl]propanamide?
The canonical SMILES for 3-(4-bromophenyl)sulfonyl-N-[(4-methylphenyl)methyl]propanamide is Cc1ccc(CNC(=O)CCS(=O)(=O)c2ccc(Br)cc2)cc1.
What is the InChIKey of 3-(4-bromophenyl)sulfonyl-N-[(4-methylphenyl)methyl]propanamide?
The InChIKey is YLRBQPFFCAMCQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrNO3S/c1-13-2-4-14(5-3-13)12-19-17(20)10-11-23(21,22)16-8-6-15(18)7-9-16/h2-9H,10-12H2,1H3,(H,19,20).
What are the key properties of 3-(4-bromophenyl)sulfonyl-N-[(4-methylphenyl)methyl]propanamide?
3-(4-bromophenyl)sulfonyl-N-[(4-methylphenyl)methyl]propanamide has a molecular weight of 396.31 g/mol, XLogP of 3.24, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)sulfonyl-N-[(4-methylphenyl)methyl]propanamide is sourced from PubChem (CID 4293406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).