3-(4-bromophenyl)sulfonyl-N-[2-(3-methylphenyl)ethyl]propanamide

C18H20BrNO3S — CID 4089358

IUPAC3-(4-bromophenyl)sulfonyl-N-[2-(3-methylphenyl)ethyl]propanamide
SMILESCc1cccc(CCNC(=O)CCS(=O)(=O)c2ccc(Br)cc2)c1
InChIInChI=1S/C18H20BrNO3S/c1-14-3-2-4-15(13-14)9-11-20-18(21)10-12-24(22,23)17-7-5-16(19)6-8-17/h2-8,13H,9-12H2,1H3,(H,20,21)
InChIKeyJIYNFPGDZYQELB-UHFFFAOYSA-N
MW410.33 g/mol
LogP3.28
Rot. Bonds7

About 3-(4-bromophenyl)sulfonyl-N-[2-(3-methylphenyl)ethyl]propanamide

3-(4-bromophenyl)sulfonyl-N-[2-(3-methylphenyl)ethyl]propanamide (PubChem CID 4089358) has the molecular formula C18H20BrNO3S and a molecular weight of 410.33 g/mol. Its IUPAC name is 3-(4-bromophenyl)sulfonyl-N-[2-(3-methylphenyl)ethyl]propanamide.

Molecular Properties

Compound Name3-(4-bromophenyl)sulfonyl-N-[2-(3-methylphenyl)ethyl]propanamide
PubChem CID4089358
Molecular FormulaC18H20BrNO3S
Molecular Weight410.33 g/mol
Exact Mass409.03
IUPAC Name3-(4-bromophenyl)sulfonyl-N-[2-(3-methylphenyl)ethyl]propanamide
SMILESCc1cccc(CCNC(=O)CCS(=O)(=O)c2ccc(Br)cc2)c1
InChIInChI=1S/C18H20BrNO3S/c1-14-3-2-4-15(13-14)9-11-20-18(21)10-12-24(22,23)17-7-5-16(19)6-8-17/h2-8,13H,9-12H2,1H3,(H,20,21)
InChIKeyJIYNFPGDZYQELB-UHFFFAOYSA-N
XLogP3.28
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.33
LogP ≤ 53.28
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-[2-(3-methylphenyl)ethyl]propanamide?
The IUPAC name of 3-(4-bromophenyl)sulfonyl-N-[2-(3-methylphenyl)ethyl]propanamide (CID 4089358) is 3-(4-bromophenyl)sulfonyl-N-[2-(3-methylphenyl)ethyl]propanamide.
What is the SMILES notation for 3-(4-bromophenyl)sulfonyl-N-[2-(3-methylphenyl)ethyl]propanamide?
The canonical SMILES for 3-(4-bromophenyl)sulfonyl-N-[2-(3-methylphenyl)ethyl]propanamide is Cc1cccc(CCNC(=O)CCS(=O)(=O)c2ccc(Br)cc2)c1.
What is the InChIKey of 3-(4-bromophenyl)sulfonyl-N-[2-(3-methylphenyl)ethyl]propanamide?
The InChIKey is JIYNFPGDZYQELB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrNO3S/c1-14-3-2-4-15(13-14)9-11-20-18(21)10-12-24(22,23)17-7-5-16(19)6-8-17/h2-8,13H,9-12H2,1H3,(H,20,21).
What are the key properties of 3-(4-bromophenyl)sulfonyl-N-[2-(3-methylphenyl)ethyl]propanamide?
3-(4-bromophenyl)sulfonyl-N-[2-(3-methylphenyl)ethyl]propanamide has a molecular weight of 410.33 g/mol, XLogP of 3.28, 7 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-[2-(3-methylphenyl)ethyl]propanamide is sourced from PubChem (CID 4089358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).