3-[(4-bromophenyl)sulfonylamino]-N-[2-(4-methylphenoxy)ethyl]propanamide

C18H21BrN2O4S — CID 24978991

IUPAC3-[(4-bromophenyl)sulfonylamino]-N-[2-(4-methylphenoxy)ethyl]propanamide
SMILESCc1ccc(OCCNC(=O)CCNS(=O)(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C18H21BrN2O4S/c1-14-2-6-16(7-3-14)25-13-12-20-18(22)10-11-21-26(23,24)17-8-4-15(19)5-9-17/h2-9,21H,10-13H2,1H3,(H,20,22)
InChIKeySUMOSKKTBPQCHO-UHFFFAOYSA-N
MW441.35 g/mol
LogP2.62
Rot. Bonds9

About 3-[(4-bromophenyl)sulfonylamino]-N-[2-(4-methylphenoxy)ethyl]propanamide

3-[(4-bromophenyl)sulfonylamino]-N-[2-(4-methylphenoxy)ethyl]propanamide (PubChem CID 24978991) has the molecular formula C18H21BrN2O4S and a molecular weight of 441.35 g/mol. Its IUPAC name is 3-[(4-bromophenyl)sulfonylamino]-N-[2-(4-methylphenoxy)ethyl]propanamide.

Molecular Properties

Compound Name3-[(4-bromophenyl)sulfonylamino]-N-[2-(4-methylphenoxy)ethyl]propanamide
PubChem CID24978991
Molecular FormulaC18H21BrN2O4S
Molecular Weight441.35 g/mol
Exact Mass440.04
IUPAC Name3-[(4-bromophenyl)sulfonylamino]-N-[2-(4-methylphenoxy)ethyl]propanamide
SMILESCc1ccc(OCCNC(=O)CCNS(=O)(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C18H21BrN2O4S/c1-14-2-6-16(7-3-14)25-13-12-20-18(22)10-11-21-26(23,24)17-8-4-15(19)5-9-17/h2-9,21H,10-13H2,1H3,(H,20,22)
InChIKeySUMOSKKTBPQCHO-UHFFFAOYSA-N
XLogP2.62
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.35
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromophenyl)sulfonylamino]-N-[2-(4-methylphenoxy)ethyl]propanamide?
The IUPAC name of 3-[(4-bromophenyl)sulfonylamino]-N-[2-(4-methylphenoxy)ethyl]propanamide (CID 24978991) is 3-[(4-bromophenyl)sulfonylamino]-N-[2-(4-methylphenoxy)ethyl]propanamide.
What is the SMILES notation for 3-[(4-bromophenyl)sulfonylamino]-N-[2-(4-methylphenoxy)ethyl]propanamide?
The canonical SMILES for 3-[(4-bromophenyl)sulfonylamino]-N-[2-(4-methylphenoxy)ethyl]propanamide is Cc1ccc(OCCNC(=O)CCNS(=O)(=O)c2ccc(Br)cc2)cc1.
What is the InChIKey of 3-[(4-bromophenyl)sulfonylamino]-N-[2-(4-methylphenoxy)ethyl]propanamide?
The InChIKey is SUMOSKKTBPQCHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrN2O4S/c1-14-2-6-16(7-3-14)25-13-12-20-18(22)10-11-21-26(23,24)17-8-4-15(19)5-9-17/h2-9,21H,10-13H2,1H3,(H,20,22).
What are the key properties of 3-[(4-bromophenyl)sulfonylamino]-N-[2-(4-methylphenoxy)ethyl]propanamide?
3-[(4-bromophenyl)sulfonylamino]-N-[2-(4-methylphenoxy)ethyl]propanamide has a molecular weight of 441.35 g/mol, XLogP of 2.62, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromophenyl)sulfonylamino]-N-[2-(4-methylphenoxy)ethyl]propanamide is sourced from PubChem (CID 24978991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).