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

C18H21BrN2O3S — CID 126388442

IUPAC(2S)-N-(2-bromophenyl)-2-(3,5-dimethyl-N-methylsulfonylanilino)propanamide
SMILESCc1cc(C)cc(N([C@@H](C)C(=O)Nc2ccccc2Br)S(C)(=O)=O)c1
InChIInChI=1S/C18H21BrN2O3S/c1-12-9-13(2)11-15(10-12)21(25(4,23)24)14(3)18(22)20-17-8-6-5-7-16(17)19/h5-11,14H,1-4H3,(H,20,22)/t14-/m0/s1
InChIKeyMUFXGKKOADJFRK-AWEZNQCLSA-N
MW425.35 g/mol
LogP3.86
Rot. Bonds5

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

(2S)-N-(2-bromophenyl)-2-(3,5-dimethyl-N-methylsulfonylanilino)propanamide (PubChem CID 126388442) has the molecular formula C18H21BrN2O3S and a molecular weight of 425.35 g/mol. Its IUPAC name is (2S)-N-(2-bromophenyl)-2-(3,5-dimethyl-N-methylsulfonylanilino)propanamide.

Molecular Properties

Compound Name(2S)-N-(2-bromophenyl)-2-(3,5-dimethyl-N-methylsulfonylanilino)propanamide
PubChem CID126388442
Molecular FormulaC18H21BrN2O3S
Molecular Weight425.35 g/mol
Exact Mass424.05
IUPAC Name(2S)-N-(2-bromophenyl)-2-(3,5-dimethyl-N-methylsulfonylanilino)propanamide
SMILESCc1cc(C)cc(N([C@@H](C)C(=O)Nc2ccccc2Br)S(C)(=O)=O)c1
InChIInChI=1S/C18H21BrN2O3S/c1-12-9-13(2)11-15(10-12)21(25(4,23)24)14(3)18(22)20-17-8-6-5-7-16(17)19/h5-11,14H,1-4H3,(H,20,22)/t14-/m0/s1
InChIKeyMUFXGKKOADJFRK-AWEZNQCLSA-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

N-(4-bromophenyl)-2-(3,5-dimethyl-N-methylsulfonylanilino)propanamide
CID 3505121
(2R)-2-(3,5-dimethyl-N-methylsulfonylanilino)-N-(3-methylphenyl)propanamide
CID 126386881
(2R)-N-(4-bromo-3-methylphenyl)-2-(3,5-dimethyl-N-methylsulfonylanilino)propanamide
CID 2229739
(2R)-N-(2,4-difluorophenyl)-2-(3,5-dimethyl-N-methylsulfonylanilino)propanamide
CID 126415815
N-(2-bromophenyl)-2-(3-methyl-N-methylsulfonylanilino)butanamide
CID 132667710
(2R)-N-(4-chlorophenyl)-2-(3,5-dimethyl-N-methylsulfonylanilino)propanamide
CID 2223843
(2S)-2-(3,5-dimethyl-N-methylsulfonylanilino)-N-(2-methyl-5-nitrophenyl)propanamide
CID 2237512
N-(5-chloro-2-phenoxyphenyl)-2-(3,5-dimethyl-N-methylsulfonylanilino)propanamide
CID 2973866
2-[[(2S)-2-(3,5-dimethyl-N-methylsulfonylanilino)propanoyl]amino]-N-(furan-2-ylmethyl)benzamide
CID 2222477
2-(3,5-dimethyl-N-methylsulfonylanilino)-N-[2-methyl-4-(phenylsulfanylmethyl)phenyl]propanamide
CID 2967366
2-(3,5-dimethyl-N-methylsulfonylanilino)-N-(2-phenylethyl)propanamide
CID 2962930
(2S)-2-(N-methylsulfonylanilino)-N-(2-propan-2-ylphenyl)propanamide
CID 126136461

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2-bromophenyl)-2-(3,5-dimethyl-N-methylsulfonylanilino)propanamide?
The IUPAC name of (2S)-N-(2-bromophenyl)-2-(3,5-dimethyl-N-methylsulfonylanilino)propanamide (CID 126388442) is (2S)-N-(2-bromophenyl)-2-(3,5-dimethyl-N-methylsulfonylanilino)propanamide.
What is the SMILES notation for (2S)-N-(2-bromophenyl)-2-(3,5-dimethyl-N-methylsulfonylanilino)propanamide?
The canonical SMILES for (2S)-N-(2-bromophenyl)-2-(3,5-dimethyl-N-methylsulfonylanilino)propanamide is Cc1cc(C)cc(N([C@@H](C)C(=O)Nc2ccccc2Br)S(C)(=O)=O)c1.
What is the InChIKey of (2S)-N-(2-bromophenyl)-2-(3,5-dimethyl-N-methylsulfonylanilino)propanamide?
The InChIKey is MUFXGKKOADJFRK-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H21BrN2O3S/c1-12-9-13(2)11-15(10-12)21(25(4,23)24)14(3)18(22)20-17-8-6-5-7-16(17)19/h5-11,14H,1-4H3,(H,20,22)/t14-/m0/s1.
What are the key properties of (2S)-N-(2-bromophenyl)-2-(3,5-dimethyl-N-methylsulfonylanilino)propanamide?
(2S)-N-(2-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 (2S)-N-(2-bromophenyl)-2-(3,5-dimethyl-N-methylsulfonylanilino)propanamide is sourced from PubChem (CID 126388442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).