N-(4-bromophenyl)-2-(3,5-dimethyl-N-methylsulfonylanilino)propanamide

C18H21BrN2O3S — CID 3505121

IUPACN-(4-bromophenyl)-2-(3,5-dimethyl-N-methylsulfonylanilino)propanamide
SMILESCc1cc(C)cc(N(C(C)C(=O)Nc2ccc(Br)cc2)S(C)(=O)=O)c1
InChIInChI=1S/C18H21BrN2O3S/c1-12-9-13(2)11-17(10-12)21(25(4,23)24)14(3)18(22)20-16-7-5-15(19)6-8-16/h5-11,14H,1-4H3,(H,20,22)
InChIKeyMTKFLKZOGPYGTP-UHFFFAOYSA-N
MW425.35 g/mol
LogP3.86
Rot. Bonds5

About N-(4-bromophenyl)-2-(3,5-dimethyl-N-methylsulfonylanilino)propanamide

N-(4-bromophenyl)-2-(3,5-dimethyl-N-methylsulfonylanilino)propanamide (PubChem CID 3505121) has the molecular formula C18H21BrN2O3S and a molecular weight of 425.35 g/mol. Its IUPAC name is N-(4-bromophenyl)-2-(3,5-dimethyl-N-methylsulfonylanilino)propanamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-2-(3,5-dimethyl-N-methylsulfonylanilino)propanamide
PubChem CID3505121
Molecular FormulaC18H21BrN2O3S
Molecular Weight425.35 g/mol
Exact Mass424.05
IUPAC NameN-(4-bromophenyl)-2-(3,5-dimethyl-N-methylsulfonylanilino)propanamide
SMILESCc1cc(C)cc(N(C(C)C(=O)Nc2ccc(Br)cc2)S(C)(=O)=O)c1
InChIInChI=1S/C18H21BrN2O3S/c1-12-9-13(2)11-17(10-12)21(25(4,23)24)14(3)18(22)20-16-7-5-15(19)6-8-16/h5-11,14H,1-4H3,(H,20,22)
InChIKeyMTKFLKZOGPYGTP-UHFFFAOYSA-N
XLogP3.86
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.35
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-N-(4-chlorophenyl)-2-(3,5-dimethyl-N-methylsulfonylanilino)propanamide
CID 2223843
(2R)-N-(4-bromo-3-methylphenyl)-2-(3,5-dimethyl-N-methylsulfonylanilino)propanamide
CID 2229739
(2R)-2-(3,5-dimethyl-N-methylsulfonylanilino)-N-(3-methylphenyl)propanamide
CID 126386881
(2S)-N-(4-bromophenyl)-2-(N-methylsulfonylanilino)propanamide
CID 7012255
(2S)-2-(3,5-dimethyl-N-methylsulfonylanilino)-N-(4-pyrrolidin-1-ylphenyl)propanamide
CID 100502761
(2R)-2-(3,5-dimethyl-N-methylsulfonylanilino)-N-[4-(pyridin-4-ylmethyl)phenyl]propanamide
CID 125058066
(2S)-N-(2-bromophenyl)-2-(3,5-dimethyl-N-methylsulfonylanilino)propanamide
CID 126388442
(2R)-2-(3,5-dimethyl-N-methylsulfonylanilino)-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide
CID 99971315
(2R)-2-(3,5-dimethyl-N-methylsulfonylanilino)-N-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]propanamide
CID 94854777
(2R)-N-(3,5-dimethylphenyl)-2-(4-methoxy-N-methylsulfonylanilino)propanamide
CID 1131201
(2R)-N-(4-acetamidophenyl)-2-(4-methyl-N-methylsulfonylanilino)propanamide
CID 2234672
(2S)-N-(4-bromophenyl)-2-(4-ethoxy-N-methylsulfonylanilino)propanamide
CID 1333977

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-2-(3,5-dimethyl-N-methylsulfonylanilino)propanamide?
The IUPAC name of N-(4-bromophenyl)-2-(3,5-dimethyl-N-methylsulfonylanilino)propanamide (CID 3505121) is N-(4-bromophenyl)-2-(3,5-dimethyl-N-methylsulfonylanilino)propanamide.
What is the SMILES notation for N-(4-bromophenyl)-2-(3,5-dimethyl-N-methylsulfonylanilino)propanamide?
The canonical SMILES for N-(4-bromophenyl)-2-(3,5-dimethyl-N-methylsulfonylanilino)propanamide is Cc1cc(C)cc(N(C(C)C(=O)Nc2ccc(Br)cc2)S(C)(=O)=O)c1.
What is the InChIKey of N-(4-bromophenyl)-2-(3,5-dimethyl-N-methylsulfonylanilino)propanamide?
The InChIKey is MTKFLKZOGPYGTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrN2O3S/c1-12-9-13(2)11-17(10-12)21(25(4,23)24)14(3)18(22)20-16-7-5-15(19)6-8-16/h5-11,14H,1-4H3,(H,20,22).
What are the key properties of N-(4-bromophenyl)-2-(3,5-dimethyl-N-methylsulfonylanilino)propanamide?
N-(4-bromophenyl)-2-(3,5-dimethyl-N-methylsulfonylanilino)propanamide has a molecular weight of 425.35 g/mol, XLogP of 3.86, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-2-(3,5-dimethyl-N-methylsulfonylanilino)propanamide is sourced from PubChem (CID 3505121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).