(2S)-3-(4-bromophenyl)sulfonyl-N-ethyl-2-methyl-N-(2-methylphenyl)propanamide

C19H22BrNO3S — CID 96537482

IUPAC(2S)-3-(4-bromophenyl)sulfonyl-N-ethyl-2-methyl-N-(2-methylphenyl)propanamide
SMILESCCN(C(=O)[C@H](C)CS(=O)(=O)c1ccc(Br)cc1)c1ccccc1C
InChIInChI=1S/C19H22BrNO3S/c1-4-21(18-8-6-5-7-14(18)2)19(22)15(3)13-25(23,24)17-11-9-16(20)10-12-17/h5-12,15H,4,13H2,1-3H3/t15-/m1/s1
InChIKeyCYAVCCMEKRNVHD-OAHLLOKOSA-N
MW424.36 g/mol
LogP4.22
Rot. Bonds6

About (2S)-3-(4-bromophenyl)sulfonyl-N-ethyl-2-methyl-N-(2-methylphenyl)propanamide

(2S)-3-(4-bromophenyl)sulfonyl-N-ethyl-2-methyl-N-(2-methylphenyl)propanamide (PubChem CID 96537482) has the molecular formula C19H22BrNO3S and a molecular weight of 424.36 g/mol. Its IUPAC name is (2S)-3-(4-bromophenyl)sulfonyl-N-ethyl-2-methyl-N-(2-methylphenyl)propanamide.

Molecular Properties

Compound Name(2S)-3-(4-bromophenyl)sulfonyl-N-ethyl-2-methyl-N-(2-methylphenyl)propanamide
PubChem CID96537482
Molecular FormulaC19H22BrNO3S
Molecular Weight424.36 g/mol
Exact Mass423.05
IUPAC Name(2S)-3-(4-bromophenyl)sulfonyl-N-ethyl-2-methyl-N-(2-methylphenyl)propanamide
SMILESCCN(C(=O)[C@H](C)CS(=O)(=O)c1ccc(Br)cc1)c1ccccc1C
InChIInChI=1S/C19H22BrNO3S/c1-4-21(18-8-6-5-7-14(18)2)19(22)15(3)13-25(23,24)17-11-9-16(20)10-12-17/h5-12,15H,4,13H2,1-3H3/t15-/m1/s1
InChIKeyCYAVCCMEKRNVHD-OAHLLOKOSA-N
XLogP4.22
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.36
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-ethyl-2-methyl-N-(2-methylphenyl)pentanamide
CID 2890658
N-ethyl-2-methyl-3-(methylamino)-N-(2-methylphenyl)propanamide
CID 79196148
3-(N-ethyl-2-methylanilino)-2-methyl-3-oxopropanoic acid
CID 114896860
(2R)-3-(4-bromophenyl)sulfonyl-2-methyl-N-[2-oxo-2-(propylamino)ethyl]-N-propylpropanamide
CID 96537550
N-ethyl-2,2-difluoro-N-(2-methylphenyl)acetamide
CID 103515266
2,2-dichloro-N-ethyl-N-(2-methylphenyl)acetamide
CID 3338024
N,N'-diethyl-N,N'-bis(2-methylphenyl)-2-phenylpropanediamide
CID 3396233
3-(4-bromophenyl)sulfonyl-2-methyl-N-[2-(methylamino)propyl]propanamide
CID 120830071
1-bromo-4-(2-methylpropylsulfonyl)benzene
CID 56776816
propan-2-yl 2-(N-(4-bromophenyl)sulfonyl-2-methylanilino)acetate
CID 50889568
2-acetamido-3-(4-bromophenyl)sulfonylpropanoic acid
CID 64583509
(2S)-2-amino-N-ethyl-N-(2-methylphenyl)-3-phenylpropanamide
CID 61148945

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(4-bromophenyl)sulfonyl-N-ethyl-2-methyl-N-(2-methylphenyl)propanamide?
The IUPAC name of (2S)-3-(4-bromophenyl)sulfonyl-N-ethyl-2-methyl-N-(2-methylphenyl)propanamide (CID 96537482) is (2S)-3-(4-bromophenyl)sulfonyl-N-ethyl-2-methyl-N-(2-methylphenyl)propanamide.
What is the SMILES notation for (2S)-3-(4-bromophenyl)sulfonyl-N-ethyl-2-methyl-N-(2-methylphenyl)propanamide?
The canonical SMILES for (2S)-3-(4-bromophenyl)sulfonyl-N-ethyl-2-methyl-N-(2-methylphenyl)propanamide is CCN(C(=O)[C@H](C)CS(=O)(=O)c1ccc(Br)cc1)c1ccccc1C.
What is the InChIKey of (2S)-3-(4-bromophenyl)sulfonyl-N-ethyl-2-methyl-N-(2-methylphenyl)propanamide?
The InChIKey is CYAVCCMEKRNVHD-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H22BrNO3S/c1-4-21(18-8-6-5-7-14(18)2)19(22)15(3)13-25(23,24)17-11-9-16(20)10-12-17/h5-12,15H,4,13H2,1-3H3/t15-/m1/s1.
What are the key properties of (2S)-3-(4-bromophenyl)sulfonyl-N-ethyl-2-methyl-N-(2-methylphenyl)propanamide?
(2S)-3-(4-bromophenyl)sulfonyl-N-ethyl-2-methyl-N-(2-methylphenyl)propanamide has a molecular weight of 424.36 g/mol, XLogP of 4.22, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(4-bromophenyl)sulfonyl-N-ethyl-2-methyl-N-(2-methylphenyl)propanamide is sourced from PubChem (CID 96537482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).