3-[2-(4-bromo-2-methylphenyl)acetyl]-N,N-dipropylbenzenesulfonamide

C21H26BrNO3S — CID 162242000

IUPAC3-[2-(4-bromo-2-methylphenyl)acetyl]-N,N-dipropylbenzenesulfonamide
SMILESCCCN(CCC)S(=O)(=O)c1cccc(C(=O)Cc2ccc(Br)cc2C)c1
InChIInChI=1S/C21H26BrNO3S/c1-4-11-23(12-5-2)27(25,26)20-8-6-7-18(14-20)21(24)15-17-9-10-19(22)13-16(17)3/h6-10,13-14H,4-5,11-12,15H2,1-3H3
InChIKeyZWVDGWVULOMBJA-UHFFFAOYSA-N
MW452.41 g/mol
LogP4.99
Rot. Bonds9

About 3-[2-(4-bromo-2-methylphenyl)acetyl]-N,N-dipropylbenzenesulfonamide

3-[2-(4-bromo-2-methylphenyl)acetyl]-N,N-dipropylbenzenesulfonamide (PubChem CID 162242000) has the molecular formula C21H26BrNO3S and a molecular weight of 452.41 g/mol. Its IUPAC name is 3-[2-(4-bromo-2-methylphenyl)acetyl]-N,N-dipropylbenzenesulfonamide.

Molecular Properties

Compound Name3-[2-(4-bromo-2-methylphenyl)acetyl]-N,N-dipropylbenzenesulfonamide
PubChem CID162242000
Molecular FormulaC21H26BrNO3S
Molecular Weight452.41 g/mol
Exact Mass451.08
IUPAC Name3-[2-(4-bromo-2-methylphenyl)acetyl]-N,N-dipropylbenzenesulfonamide
SMILESCCCN(CCC)S(=O)(=O)c1cccc(C(=O)Cc2ccc(Br)cc2C)c1
InChIInChI=1S/C21H26BrNO3S/c1-4-11-23(12-5-2)27(25,26)20-8-6-7-18(14-20)21(24)15-17-9-10-19(22)13-16(17)3/h6-10,13-14H,4-5,11-12,15H2,1-3H3
InChIKeyZWVDGWVULOMBJA-UHFFFAOYSA-N
XLogP4.99
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.41
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-hydroxyethyl)-3-propanoyl-N-propylbenzenesulfonamide
CID 61252203
3-(dipropylsulfamoyl)-N-(3-methylphenyl)benzamide
CID 26914144
ethyl 2-[(3-bromophenyl)sulfonyl-propylamino]acetate
CID 60521021
N-(2-chloro-4,6-dimethylphenyl)-3-(dipropylsulfamoyl)benzamide
CID 26200265
3-[2-(4-bromo-2-fluorophenyl)acetyl]-N-(4-chlorophenyl)-N-methylbenzenesulfonamide
CID 148963932
3-bromo-5-(dipropylsulfamoyl)benzoic acid
CID 129054506
1-(3-bromophenyl)butan-1-one
CID 18417701
3-[bis(2-hydroxyethyl)sulfamoyl]-N-(4-bromophenyl)benzamide
CID 1356047
2-[(3-bromophenyl)sulfonyl-propylamino]-N-propylacetamide
CID 61060306
3-[(3-bromophenyl)sulfonyl-ethylamino]propanoic acid
CID 61009872
1-(3-methylsulfonylphenyl)butan-1-one
CID 83957439
N-methoxy-3-propanoyl-N-propylbenzenesulfonamide
CID 114277159

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-bromo-2-methylphenyl)acetyl]-N,N-dipropylbenzenesulfonamide?
The IUPAC name of 3-[2-(4-bromo-2-methylphenyl)acetyl]-N,N-dipropylbenzenesulfonamide (CID 162242000) is 3-[2-(4-bromo-2-methylphenyl)acetyl]-N,N-dipropylbenzenesulfonamide.
What is the SMILES notation for 3-[2-(4-bromo-2-methylphenyl)acetyl]-N,N-dipropylbenzenesulfonamide?
The canonical SMILES for 3-[2-(4-bromo-2-methylphenyl)acetyl]-N,N-dipropylbenzenesulfonamide is CCCN(CCC)S(=O)(=O)c1cccc(C(=O)Cc2ccc(Br)cc2C)c1.
What is the InChIKey of 3-[2-(4-bromo-2-methylphenyl)acetyl]-N,N-dipropylbenzenesulfonamide?
The InChIKey is ZWVDGWVULOMBJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26BrNO3S/c1-4-11-23(12-5-2)27(25,26)20-8-6-7-18(14-20)21(24)15-17-9-10-19(22)13-16(17)3/h6-10,13-14H,4-5,11-12,15H2,1-3H3.
What are the key properties of 3-[2-(4-bromo-2-methylphenyl)acetyl]-N,N-dipropylbenzenesulfonamide?
3-[2-(4-bromo-2-methylphenyl)acetyl]-N,N-dipropylbenzenesulfonamide has a molecular weight of 452.41 g/mol, XLogP of 4.99, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-bromo-2-methylphenyl)acetyl]-N,N-dipropylbenzenesulfonamide is sourced from PubChem (CID 162242000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).