(2S)-N-(4-bromophenyl)-2-(4-ethoxy-N-methylsulfonylanilino)propanamide

C18H21BrN2O4S — CID 1333977

IUPAC(2S)-N-(4-bromophenyl)-2-(4-ethoxy-N-methylsulfonylanilino)propanamide
SMILESCCOc1ccc(N([C@@H](C)C(=O)Nc2ccc(Br)cc2)S(C)(=O)=O)cc1
InChIInChI=1S/C18H21BrN2O4S/c1-4-25-17-11-9-16(10-12-17)21(26(3,23)24)13(2)18(22)20-15-7-5-14(19)6-8-15/h5-13H,4H2,1-3H3,(H,20,22)/t13-/m0/s1
InChIKeyFPENMLBUSLNFHA-ZDUSSCGKSA-N
MW441.35 g/mol
LogP3.64
Rot. Bonds7

About (2S)-N-(4-bromophenyl)-2-(4-ethoxy-N-methylsulfonylanilino)propanamide

(2S)-N-(4-bromophenyl)-2-(4-ethoxy-N-methylsulfonylanilino)propanamide (PubChem CID 1333977) has the molecular formula C18H21BrN2O4S and a molecular weight of 441.35 g/mol. Its IUPAC name is (2S)-N-(4-bromophenyl)-2-(4-ethoxy-N-methylsulfonylanilino)propanamide.

Molecular Properties

Compound Name(2S)-N-(4-bromophenyl)-2-(4-ethoxy-N-methylsulfonylanilino)propanamide
PubChem CID1333977
Molecular FormulaC18H21BrN2O4S
Molecular Weight441.35 g/mol
Exact Mass440.04
IUPAC Name(2S)-N-(4-bromophenyl)-2-(4-ethoxy-N-methylsulfonylanilino)propanamide
SMILESCCOc1ccc(N([C@@H](C)C(=O)Nc2ccc(Br)cc2)S(C)(=O)=O)cc1
InChIInChI=1S/C18H21BrN2O4S/c1-4-25-17-11-9-16(10-12-17)21(26(3,23)24)13(2)18(22)20-15-7-5-14(19)6-8-15/h5-13H,4H2,1-3H3,(H,20,22)/t13-/m0/s1
InChIKeyFPENMLBUSLNFHA-ZDUSSCGKSA-N
XLogP3.64
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.35
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-N-[4-[(4-bromophenyl)sulfamoyl]phenyl]-2-(4-ethoxy-N-methylsulfonylanilino)propanamide
CID 1276265
(2S)-2-(4-ethoxy-N-methylsulfonylanilino)-N-(4-methylphenyl)propanamide
CID 1320042
(2S)-N-(4-chlorophenyl)-2-(4-ethoxy-N-methylsulfonylanilino)propanamide
CID 1321192
(2R)-2-(4-ethoxy-N-methylsulfonylanilino)-N-(4-propan-2-ylphenyl)propanamide
CID 1333959
(2R)-N-(4-bromo-2-fluorophenyl)-2-(4-ethoxy-N-methylsulfonylanilino)propanamide
CID 126342070
(2S)-N-[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]-2-(4-methyl-N-methylsulfonylanilino)propanamide
CID 126415352
(2S)-N-(4-bromophenyl)-2-(N-methylsulfonylanilino)propanamide
CID 7012255
(2S)-2-(4-ethoxy-N-methylsulfonylanilino)-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 126325887
(2R)-N-(3-chlorophenyl)-2-(4-ethoxy-N-methylsulfonylanilino)propanamide
CID 1317717
(2R)-2-(4-ethoxy-N-methylsulfonylanilino)-N-[(2R)-3-methylbutan-2-yl]propanamide
CID 125075204
(2R)-2-(4-ethoxy-N-methylsulfonylanilino)-N-[(2S)-3-methylbutan-2-yl]propanamide
CID 125075203
(2R)-N-(4-ethylphenyl)-2-(4-methoxy-N-methylsulfonylanilino)propanamide
CID 1315152

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(4-bromophenyl)-2-(4-ethoxy-N-methylsulfonylanilino)propanamide?
The IUPAC name of (2S)-N-(4-bromophenyl)-2-(4-ethoxy-N-methylsulfonylanilino)propanamide (CID 1333977) is (2S)-N-(4-bromophenyl)-2-(4-ethoxy-N-methylsulfonylanilino)propanamide.
What is the SMILES notation for (2S)-N-(4-bromophenyl)-2-(4-ethoxy-N-methylsulfonylanilino)propanamide?
The canonical SMILES for (2S)-N-(4-bromophenyl)-2-(4-ethoxy-N-methylsulfonylanilino)propanamide is CCOc1ccc(N([C@@H](C)C(=O)Nc2ccc(Br)cc2)S(C)(=O)=O)cc1.
What is the InChIKey of (2S)-N-(4-bromophenyl)-2-(4-ethoxy-N-methylsulfonylanilino)propanamide?
The InChIKey is FPENMLBUSLNFHA-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H21BrN2O4S/c1-4-25-17-11-9-16(10-12-17)21(26(3,23)24)13(2)18(22)20-15-7-5-14(19)6-8-15/h5-13H,4H2,1-3H3,(H,20,22)/t13-/m0/s1.
What are the key properties of (2S)-N-(4-bromophenyl)-2-(4-ethoxy-N-methylsulfonylanilino)propanamide?
(2S)-N-(4-bromophenyl)-2-(4-ethoxy-N-methylsulfonylanilino)propanamide has a molecular weight of 441.35 g/mol, XLogP of 3.64, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(4-bromophenyl)-2-(4-ethoxy-N-methylsulfonylanilino)propanamide is sourced from PubChem (CID 1333977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).