4-bromo-N-[3-[3-(dimethylsulfamoyl)-4-methylanilino]-3-oxopropyl]benzamide

C19H22BrN3O4S — CID 26774195

IUPAC4-bromo-N-[3-[3-(dimethylsulfamoyl)-4-methylanilino]-3-oxopropyl]benzamide
SMILESCc1ccc(NC(=O)CCNC(=O)c2ccc(Br)cc2)cc1S(=O)(=O)N(C)C
InChIInChI=1S/C19H22BrN3O4S/c1-13-4-9-16(12-17(13)28(26,27)23(2)3)22-18(24)10-11-21-19(25)14-5-7-15(20)8-6-14/h4-9,12H,10-11H2,1-3H3,(H,21,25)(H,22,24)
InChIKeyPMHRCHFHLGETIJ-UHFFFAOYSA-N
MW468.37 g/mol
LogP2.77
Rot. Bonds7

About 4-bromo-N-[3-[3-(dimethylsulfamoyl)-4-methylanilino]-3-oxopropyl]benzamide

4-bromo-N-[3-[3-(dimethylsulfamoyl)-4-methylanilino]-3-oxopropyl]benzamide (PubChem CID 26774195) has the molecular formula C19H22BrN3O4S and a molecular weight of 468.37 g/mol. Its IUPAC name is 4-bromo-N-[3-[3-(dimethylsulfamoyl)-4-methylanilino]-3-oxopropyl]benzamide.

Molecular Properties

Compound Name4-bromo-N-[3-[3-(dimethylsulfamoyl)-4-methylanilino]-3-oxopropyl]benzamide
PubChem CID26774195
Molecular FormulaC19H22BrN3O4S
Molecular Weight468.37 g/mol
Exact Mass467.05
IUPAC Name4-bromo-N-[3-[3-(dimethylsulfamoyl)-4-methylanilino]-3-oxopropyl]benzamide
SMILESCc1ccc(NC(=O)CCNC(=O)c2ccc(Br)cc2)cc1S(=O)(=O)N(C)C
InChIInChI=1S/C19H22BrN3O4S/c1-13-4-9-16(12-17(13)28(26,27)23(2)3)22-18(24)10-11-21-19(25)14-5-7-15(20)8-6-14/h4-9,12H,10-11H2,1-3H3,(H,21,25)(H,22,24)
InChIKeyPMHRCHFHLGETIJ-UHFFFAOYSA-N
XLogP2.77
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.37
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-bromo-N-[3-(dimethylsulfamoyl)-4-methylphenyl]pentanamide
CID 103601676
4-tert-butyl-N-[3-[3-(dimethylsulfamoyl)-4-ethoxyanilino]-3-oxopropyl]benzamide
CID 26421713
N-[3-(dimethylsulfamoyl)-4-methylphenyl]-5-hydroxypentanamide
CID 79194533
N-[3-(dimethylsulfamoyl)-4-methylphenyl]-4-(methylamino)butanamide
CID 61259448
4-tert-butyl-N-[3-[3-(dimethylsulfamoyl)anilino]-3-oxopropyl]benzamide
CID 26654085
N-[3-(dimethylsulfamoyl)-4-methylphenyl]benzamide
CID 17397410
4-bromo-N-[3-(2,3-dihydro-1H-inden-5-ylamino)-3-oxopropyl]benzamide
CID 4805536
7-amino-N-[3-(dimethylsulfamoyl)-4-methylphenyl]heptanamide
CID 119675156
4-amino-N-[3-(dimethylsulfamoyl)-4-methylphenyl]pentanamide;hydrochloride
CID 120558768
4-bromo-N-[3-[2-methyl-5-(2-methylpropanoylamino)anilino]-3-oxopropyl]benzamide
CID 46485893
N-[3-(4-bromoanilino)-3-oxopropyl]-4-chlorobenzamide
CID 7946251
N-[3-(dimethylsulfamoyl)-4-methylphenyl]-4-ethoxybenzamide
CID 3635933

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[3-[3-(dimethylsulfamoyl)-4-methylanilino]-3-oxopropyl]benzamide?
The IUPAC name of 4-bromo-N-[3-[3-(dimethylsulfamoyl)-4-methylanilino]-3-oxopropyl]benzamide (CID 26774195) is 4-bromo-N-[3-[3-(dimethylsulfamoyl)-4-methylanilino]-3-oxopropyl]benzamide.
What is the SMILES notation for 4-bromo-N-[3-[3-(dimethylsulfamoyl)-4-methylanilino]-3-oxopropyl]benzamide?
The canonical SMILES for 4-bromo-N-[3-[3-(dimethylsulfamoyl)-4-methylanilino]-3-oxopropyl]benzamide is Cc1ccc(NC(=O)CCNC(=O)c2ccc(Br)cc2)cc1S(=O)(=O)N(C)C.
What is the InChIKey of 4-bromo-N-[3-[3-(dimethylsulfamoyl)-4-methylanilino]-3-oxopropyl]benzamide?
The InChIKey is PMHRCHFHLGETIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BrN3O4S/c1-13-4-9-16(12-17(13)28(26,27)23(2)3)22-18(24)10-11-21-19(25)14-5-7-15(20)8-6-14/h4-9,12H,10-11H2,1-3H3,(H,21,25)(H,22,24).
What are the key properties of 4-bromo-N-[3-[3-(dimethylsulfamoyl)-4-methylanilino]-3-oxopropyl]benzamide?
4-bromo-N-[3-[3-(dimethylsulfamoyl)-4-methylanilino]-3-oxopropyl]benzamide has a molecular weight of 468.37 g/mol, XLogP of 2.77, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[3-[3-(dimethylsulfamoyl)-4-methylanilino]-3-oxopropyl]benzamide is sourced from PubChem (CID 26774195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).