3-(4-bromophenyl)sulfonyl-N-(4-methoxyphenyl)propanamide

C16H16BrNO4S — CID 1330064

IUPAC3-(4-bromophenyl)sulfonyl-N-(4-methoxyphenyl)propanamide
SMILESCOc1ccc(NC(=O)CCS(=O)(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C16H16BrNO4S/c1-22-14-6-4-13(5-7-14)18-16(19)10-11-23(20,21)15-8-2-12(17)3-9-15/h2-9H,10-11H2,1H3,(H,18,19)
InChIKeyBNJOPYOOVPXYAW-UHFFFAOYSA-N
MW398.28 g/mol
LogP3.26
Rot. Bonds6

About 3-(4-bromophenyl)sulfonyl-N-(4-methoxyphenyl)propanamide

3-(4-bromophenyl)sulfonyl-N-(4-methoxyphenyl)propanamide (PubChem CID 1330064) has the molecular formula C16H16BrNO4S and a molecular weight of 398.28 g/mol. Its IUPAC name is 3-(4-bromophenyl)sulfonyl-N-(4-methoxyphenyl)propanamide.

Molecular Properties

Compound Name3-(4-bromophenyl)sulfonyl-N-(4-methoxyphenyl)propanamide
PubChem CID1330064
Molecular FormulaC16H16BrNO4S
Molecular Weight398.28 g/mol
Exact Mass397.00
IUPAC Name3-(4-bromophenyl)sulfonyl-N-(4-methoxyphenyl)propanamide
SMILESCOc1ccc(NC(=O)CCS(=O)(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C16H16BrNO4S/c1-22-14-6-4-13(5-7-14)18-16(19)10-11-23(20,21)15-8-2-12(17)3-9-15/h2-9H,10-11H2,1H3,(H,18,19)
InChIKeyBNJOPYOOVPXYAW-UHFFFAOYSA-N
XLogP3.26
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.28
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)sulfonyl-N-(4-methoxyphenyl)propanamide?
The IUPAC name of 3-(4-bromophenyl)sulfonyl-N-(4-methoxyphenyl)propanamide (CID 1330064) is 3-(4-bromophenyl)sulfonyl-N-(4-methoxyphenyl)propanamide.
What is the SMILES notation for 3-(4-bromophenyl)sulfonyl-N-(4-methoxyphenyl)propanamide?
The canonical SMILES for 3-(4-bromophenyl)sulfonyl-N-(4-methoxyphenyl)propanamide is COc1ccc(NC(=O)CCS(=O)(=O)c2ccc(Br)cc2)cc1.
What is the InChIKey of 3-(4-bromophenyl)sulfonyl-N-(4-methoxyphenyl)propanamide?
The InChIKey is BNJOPYOOVPXYAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrNO4S/c1-22-14-6-4-13(5-7-14)18-16(19)10-11-23(20,21)15-8-2-12(17)3-9-15/h2-9H,10-11H2,1H3,(H,18,19).
What are the key properties of 3-(4-bromophenyl)sulfonyl-N-(4-methoxyphenyl)propanamide?
3-(4-bromophenyl)sulfonyl-N-(4-methoxyphenyl)propanamide has a molecular weight of 398.28 g/mol, XLogP of 3.26, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)sulfonyl-N-(4-methoxyphenyl)propanamide is sourced from PubChem (CID 1330064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).