(2S)-N-[4-[(4-bromophenyl)sulfamoyl]phenyl]-2-(4-ethoxy-N-methylsulfonylanilino)propanamide

C24H26BrN3O6S2 — CID 1276265

IUPAC(2S)-N-[4-[(4-bromophenyl)sulfamoyl]phenyl]-2-(4-ethoxy-N-methylsulfonylanilino)propanamide
SMILESCCOc1ccc(N([C@@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(Br)cc3)cc2)S(C)(=O)=O)cc1
InChIInChI=1S/C24H26BrN3O6S2/c1-4-34-22-13-11-21(12-14-22)28(35(3,30)31)17(2)24(29)26-19-9-15-23(16-10-19)36(32,33)27-20-7-5-18(25)6-8-20/h5-17,27H,4H2,1-3H3,(H,26,29)/t17-/m0/s1
InChIKeyDZQYVVNYIJNYNZ-KRWDZBQOSA-N
MW596.53 g/mol
LogP4.44
Rot. Bonds10

About (2S)-N-[4-[(4-bromophenyl)sulfamoyl]phenyl]-2-(4-ethoxy-N-methylsulfonylanilino)propanamide

(2S)-N-[4-[(4-bromophenyl)sulfamoyl]phenyl]-2-(4-ethoxy-N-methylsulfonylanilino)propanamide (PubChem CID 1276265) has the molecular formula C24H26BrN3O6S2 and a molecular weight of 596.53 g/mol. Its IUPAC name is (2S)-N-[4-[(4-bromophenyl)sulfamoyl]phenyl]-2-(4-ethoxy-N-methylsulfonylanilino)propanamide.

Molecular Properties

Compound Name(2S)-N-[4-[(4-bromophenyl)sulfamoyl]phenyl]-2-(4-ethoxy-N-methylsulfonylanilino)propanamide
PubChem CID1276265
Molecular FormulaC24H26BrN3O6S2
Molecular Weight596.53 g/mol
Exact Mass595.04
IUPAC Name(2S)-N-[4-[(4-bromophenyl)sulfamoyl]phenyl]-2-(4-ethoxy-N-methylsulfonylanilino)propanamide
SMILESCCOc1ccc(N([C@@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(Br)cc3)cc2)S(C)(=O)=O)cc1
InChIInChI=1S/C24H26BrN3O6S2/c1-4-34-22-13-11-21(12-14-22)28(35(3,30)31)17(2)24(29)26-19-9-15-23(16-10-19)36(32,33)27-20-7-5-18(25)6-8-20/h5-17,27H,4H2,1-3H3,(H,26,29)/t17-/m0/s1
InChIKeyDZQYVVNYIJNYNZ-KRWDZBQOSA-N
XLogP4.44
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.53
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-N-(4-bromophenyl)-2-(4-ethoxy-N-methylsulfonylanilino)propanamide
CID 1333977
(2S)-N-[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]-2-(4-methyl-N-methylsulfonylanilino)propanamide
CID 126415352
(2S)-N-[4-[(4-bromophenyl)sulfamoyl]phenyl]-2-(N-methylsulfonylanilino)propanamide
CID 124542525
(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
(2S)-2-(4-ethoxy-N-methylsulfonylanilino)-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 126325887
2-(4-methoxy-N-methylsulfonylanilino)-N-[4-(phenylsulfamoyl)phenyl]propanamide
CID 43882438
(2R)-N-[4-[(4-fluorophenyl)sulfamoyl]phenyl]-2-(4-methoxy-N-methylsulfonylanilino)propanamide
CID 27059928
2-[(4-bromophenyl)sulfonylamino]-N-(4-ethoxyphenyl)propanamide
CID 4234140
(2R)-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-2-(4-methoxy-N-methylsulfonylanilino)propanamide
CID 94864617
(2R)-N-(4-bromo-2-fluorophenyl)-2-(4-ethoxy-N-methylsulfonylanilino)propanamide
CID 126342070

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[4-[(4-bromophenyl)sulfamoyl]phenyl]-2-(4-ethoxy-N-methylsulfonylanilino)propanamide?
The IUPAC name of (2S)-N-[4-[(4-bromophenyl)sulfamoyl]phenyl]-2-(4-ethoxy-N-methylsulfonylanilino)propanamide (CID 1276265) is (2S)-N-[4-[(4-bromophenyl)sulfamoyl]phenyl]-2-(4-ethoxy-N-methylsulfonylanilino)propanamide.
What is the SMILES notation for (2S)-N-[4-[(4-bromophenyl)sulfamoyl]phenyl]-2-(4-ethoxy-N-methylsulfonylanilino)propanamide?
The canonical SMILES for (2S)-N-[4-[(4-bromophenyl)sulfamoyl]phenyl]-2-(4-ethoxy-N-methylsulfonylanilino)propanamide is CCOc1ccc(N([C@@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(Br)cc3)cc2)S(C)(=O)=O)cc1.
What is the InChIKey of (2S)-N-[4-[(4-bromophenyl)sulfamoyl]phenyl]-2-(4-ethoxy-N-methylsulfonylanilino)propanamide?
The InChIKey is DZQYVVNYIJNYNZ-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H26BrN3O6S2/c1-4-34-22-13-11-21(12-14-22)28(35(3,30)31)17(2)24(29)26-19-9-15-23(16-10-19)36(32,33)27-20-7-5-18(25)6-8-20/h5-17,27H,4H2,1-3H3,(H,26,29)/t17-/m0/s1.
What are the key properties of (2S)-N-[4-[(4-bromophenyl)sulfamoyl]phenyl]-2-(4-ethoxy-N-methylsulfonylanilino)propanamide?
(2S)-N-[4-[(4-bromophenyl)sulfamoyl]phenyl]-2-(4-ethoxy-N-methylsulfonylanilino)propanamide has a molecular weight of 596.53 g/mol, XLogP of 4.44, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[4-[(4-bromophenyl)sulfamoyl]phenyl]-2-(4-ethoxy-N-methylsulfonylanilino)propanamide is sourced from PubChem (CID 1276265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).