(2S)-N-(3-bromophenyl)-2-(4-methoxy-N-methylsulfonylanilino)propanamide

C17H19BrN2O4S — CID 1100075

IUPAC(2S)-N-(3-bromophenyl)-2-(4-methoxy-N-methylsulfonylanilino)propanamide
SMILESCOc1ccc(N([C@@H](C)C(=O)Nc2cccc(Br)c2)S(C)(=O)=O)cc1
InChIInChI=1S/C17H19BrN2O4S/c1-12(17(21)19-14-6-4-5-13(18)11-14)20(25(3,22)23)15-7-9-16(24-2)10-8-15/h4-12H,1-3H3,(H,19,21)/t12-/m0/s1
InChIKeyMTAPMLOXBNFTNQ-LBPRGKRZSA-N
MW427.32 g/mol
LogP3.25
Rot. Bonds6

About (2S)-N-(3-bromophenyl)-2-(4-methoxy-N-methylsulfonylanilino)propanamide

(2S)-N-(3-bromophenyl)-2-(4-methoxy-N-methylsulfonylanilino)propanamide (PubChem CID 1100075) has the molecular formula C17H19BrN2O4S and a molecular weight of 427.32 g/mol. Its IUPAC name is (2S)-N-(3-bromophenyl)-2-(4-methoxy-N-methylsulfonylanilino)propanamide.

Molecular Properties

Compound Name(2S)-N-(3-bromophenyl)-2-(4-methoxy-N-methylsulfonylanilino)propanamide
PubChem CID1100075
Molecular FormulaC17H19BrN2O4S
Molecular Weight427.32 g/mol
Exact Mass426.02
IUPAC Name(2S)-N-(3-bromophenyl)-2-(4-methoxy-N-methylsulfonylanilino)propanamide
SMILESCOc1ccc(N([C@@H](C)C(=O)Nc2cccc(Br)c2)S(C)(=O)=O)cc1
InChIInChI=1S/C17H19BrN2O4S/c1-12(17(21)19-14-6-4-5-13(18)11-14)20(25(3,22)23)15-7-9-16(24-2)10-8-15/h4-12H,1-3H3,(H,19,21)/t12-/m0/s1
InChIKeyMTAPMLOXBNFTNQ-LBPRGKRZSA-N
XLogP3.25
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.32
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-N-(3-bromophenyl)-2-(4-chloro-N-methylsulfonylanilino)propanamide
CID 1265285
(2R)-2-(4-methoxy-N-methylsulfonylanilino)-N-[3-(trifluoromethyl)phenyl]propanamide
CID 1095260
(2R)-N-(3,5-dimethylphenyl)-2-(4-methoxy-N-methylsulfonylanilino)propanamide
CID 1131201
N-(4-bromo-3-methylphenyl)-2-(4-methoxy-N-methylsulfonylanilino)propanamide
CID 2899883
(2S)-N-(4-bromo-3-chlorophenyl)-2-(4-methoxy-N-methylsulfonylanilino)propanamide
CID 1297089
N-(3-bromophenyl)-2-(3-fluoro-N-methylsulfonylanilino)propanamide
CID 132664773
(2S)-N-(3,5-dichlorophenyl)-2-(4-methoxy-N-methylsulfonylanilino)propanamide
CID 1095129
2-(4-ethyl-N-methylsulfonylanilino)-N-(3-methoxyphenyl)propanamide
CID 132656595
(2S)-N-(4-iodophenyl)-2-(4-methoxy-N-methylsulfonylanilino)propanamide
CID 998779
N-(3-acetylphenyl)-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide
CID 2930226
2-(4-methoxy-N-methylsulfonylanilino)-N-[4-(phenylsulfamoyl)phenyl]propanamide
CID 43882438
(2R)-N-(4-ethylphenyl)-2-(4-methoxy-N-methylsulfonylanilino)propanamide
CID 1315152

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(3-bromophenyl)-2-(4-methoxy-N-methylsulfonylanilino)propanamide?
The IUPAC name of (2S)-N-(3-bromophenyl)-2-(4-methoxy-N-methylsulfonylanilino)propanamide (CID 1100075) is (2S)-N-(3-bromophenyl)-2-(4-methoxy-N-methylsulfonylanilino)propanamide.
What is the SMILES notation for (2S)-N-(3-bromophenyl)-2-(4-methoxy-N-methylsulfonylanilino)propanamide?
The canonical SMILES for (2S)-N-(3-bromophenyl)-2-(4-methoxy-N-methylsulfonylanilino)propanamide is COc1ccc(N([C@@H](C)C(=O)Nc2cccc(Br)c2)S(C)(=O)=O)cc1.
What is the InChIKey of (2S)-N-(3-bromophenyl)-2-(4-methoxy-N-methylsulfonylanilino)propanamide?
The InChIKey is MTAPMLOXBNFTNQ-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H19BrN2O4S/c1-12(17(21)19-14-6-4-5-13(18)11-14)20(25(3,22)23)15-7-9-16(24-2)10-8-15/h4-12H,1-3H3,(H,19,21)/t12-/m0/s1.
What are the key properties of (2S)-N-(3-bromophenyl)-2-(4-methoxy-N-methylsulfonylanilino)propanamide?
(2S)-N-(3-bromophenyl)-2-(4-methoxy-N-methylsulfonylanilino)propanamide has a molecular weight of 427.32 g/mol, XLogP of 3.25, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(3-bromophenyl)-2-(4-methoxy-N-methylsulfonylanilino)propanamide is sourced from PubChem (CID 1100075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).