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

C20H25BrN2O3S — CID 4109100

IUPAC3-(4-bromophenyl)sulfonyl-N-[4-(diethylamino)-2-methylphenyl]propanamide
SMILESCCN(CC)c1ccc(NC(=O)CCS(=O)(=O)c2ccc(Br)cc2)c(C)c1
InChIInChI=1S/C20H25BrN2O3S/c1-4-23(5-2)17-8-11-19(15(3)14-17)22-20(24)12-13-27(25,26)18-9-6-16(21)7-10-18/h6-11,14H,4-5,12-13H2,1-3H3,(H,22,24)
InChIKeyURHMXWPKHKUPTM-UHFFFAOYSA-N
MW453.40 g/mol
LogP4.41
Rot. Bonds8

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

3-(4-bromophenyl)sulfonyl-N-[4-(diethylamino)-2-methylphenyl]propanamide (PubChem CID 4109100) has the molecular formula C20H25BrN2O3S and a molecular weight of 453.40 g/mol. Its IUPAC name is 3-(4-bromophenyl)sulfonyl-N-[4-(diethylamino)-2-methylphenyl]propanamide.

Molecular Properties

Compound Name3-(4-bromophenyl)sulfonyl-N-[4-(diethylamino)-2-methylphenyl]propanamide
PubChem CID4109100
Molecular FormulaC20H25BrN2O3S
Molecular Weight453.40 g/mol
Exact Mass452.08
IUPAC Name3-(4-bromophenyl)sulfonyl-N-[4-(diethylamino)-2-methylphenyl]propanamide
SMILESCCN(CC)c1ccc(NC(=O)CCS(=O)(=O)c2ccc(Br)cc2)c(C)c1
InChIInChI=1S/C20H25BrN2O3S/c1-4-23(5-2)17-8-11-19(15(3)14-17)22-20(24)12-13-27(25,26)18-9-6-16(21)7-10-18/h6-11,14H,4-5,12-13H2,1-3H3,(H,22,24)
InChIKeyURHMXWPKHKUPTM-UHFFFAOYSA-N
XLogP4.41
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.40
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-(3-methylphenyl)-3-(phenylsulfonyl)propanamide
CID 716755
4-{3-[(4-Bromophenyl)sulfonyl]propanoyl}-2-methyl-1-(3-methylphenyl)piperazine
CID 4293414
N-(4-bromo-3-methylphenyl)-3-[(2-methyl-1-propanoyl-2,3-dihydroindol-5-yl)sulfonyl]propanamide
CID 15990729
N-(4-bromo-2-methylphenyl)-3-phenylsulfanylpropanamide
CID 1252378
N-(4-bromophenyl)-3-[(4-methylphenyl)sulfonyl]propanamide
CID 1303359
N-(4-bromo-3-methylphenyl)-3-(phenylthio)propanamide
CID 1338487
3-[(4-bromophenyl)sulfonyl]-N-(2,6-dimethylphenyl)propanamide
CID 3457956
3-[(4-bromophenyl)sulfonyl]-N-(2-ethylphenyl)propanamide
CID 3457957
3-[(4-bromophenyl)sulfonyl]-N-(4-ethylphenyl)propanamide
CID 3457958
3-[(4-bromophenyl)sulfonyl]-N-(2-methylphenyl)propanamide
CID 4293413
3-[(4-bromophenyl)sulfonyl]-N-(3-methylphenyl)propanamide
CID 1343016
3-(4-Bromobenzenesulfonyl)-N-(2,4-dimethylphenyl)propanamide
CID 4085382

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)sulfonyl-N-[4-(diethylamino)-2-methylphenyl]propanamide?
The IUPAC name of 3-(4-bromophenyl)sulfonyl-N-[4-(diethylamino)-2-methylphenyl]propanamide (CID 4109100) is 3-(4-bromophenyl)sulfonyl-N-[4-(diethylamino)-2-methylphenyl]propanamide.
What is the SMILES notation for 3-(4-bromophenyl)sulfonyl-N-[4-(diethylamino)-2-methylphenyl]propanamide?
The canonical SMILES for 3-(4-bromophenyl)sulfonyl-N-[4-(diethylamino)-2-methylphenyl]propanamide is CCN(CC)c1ccc(NC(=O)CCS(=O)(=O)c2ccc(Br)cc2)c(C)c1.
What is the InChIKey of 3-(4-bromophenyl)sulfonyl-N-[4-(diethylamino)-2-methylphenyl]propanamide?
The InChIKey is URHMXWPKHKUPTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25BrN2O3S/c1-4-23(5-2)17-8-11-19(15(3)14-17)22-20(24)12-13-27(25,26)18-9-6-16(21)7-10-18/h6-11,14H,4-5,12-13H2,1-3H3,(H,22,24).
What are the key properties of 3-(4-bromophenyl)sulfonyl-N-[4-(diethylamino)-2-methylphenyl]propanamide?
3-(4-bromophenyl)sulfonyl-N-[4-(diethylamino)-2-methylphenyl]propanamide has a molecular weight of 453.40 g/mol, XLogP of 4.41, 8 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-(diethylamino)-2-methylphenyl]propanamide is sourced from PubChem (CID 4109100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).