(2S)-2-[(3-bromophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]amino]-N-[(2R)-butan-2-yl]propanamide

C24H32BrFN4O4S — CID 125108933

IUPAC(2S)-2-[(3-bromophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]amino]-N-[(2R)-butan-2-yl]propanamide
SMILESCC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C
InChIInChI=1S/C24H32BrFN4O4S/c1-6-17(2)27-24(32)18(3)29(15-19-10-9-11-20(25)14-19)23(31)16-30(35(33,34)28(4)5)22-13-8-7-12-21(22)26/h7-14,17-18H,6,15-16H2,1-5H3,(H,27,32)/t17-,18+/m1/s1
InChIKeyQDGBQGPCRHQMHU-MSOLQXFVSA-N
MW571.51 g/mol
LogP3.53
Rot. Bonds11

About (2S)-2-[(3-bromophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]amino]-N-[(2R)-butan-2-yl]propanamide

(2S)-2-[(3-bromophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]amino]-N-[(2R)-butan-2-yl]propanamide (PubChem CID 125108933) has the molecular formula C24H32BrFN4O4S and a molecular weight of 571.51 g/mol. Its IUPAC name is (2S)-2-[(3-bromophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]amino]-N-[(2R)-butan-2-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-[(3-bromophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]amino]-N-[(2R)-butan-2-yl]propanamide
PubChem CID125108933
Molecular FormulaC24H32BrFN4O4S
Molecular Weight571.51 g/mol
Exact Mass570.13
IUPAC Name(2S)-2-[(3-bromophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]amino]-N-[(2R)-butan-2-yl]propanamide
SMILESCC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C
InChIInChI=1S/C24H32BrFN4O4S/c1-6-17(2)27-24(32)18(3)29(15-19-10-9-11-20(25)14-19)23(31)16-30(35(33,34)28(4)5)22-13-8-7-12-21(22)26/h7-14,17-18H,6,15-16H2,1-5H3,(H,27,32)/t17-,18+/m1/s1
InChIKeyQDGBQGPCRHQMHU-MSOLQXFVSA-N
XLogP3.53
TPSA90.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.51
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[(3-bromophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]amino]-N-[(2R)-butan-2-yl]-3-phenylpropanamide
CID 125109510
(2S)-N-[(2R)-butan-2-yl]-2-[[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]-[(4-fluorophenyl)methyl]amino]propanamide
CID 125086889
(2S)-N-[(2S)-butan-2-yl]-2-[[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]-[(3-methylphenyl)methyl]amino]butanamide
CID 125091097
2-[(3-bromophenyl)methyl-[2-(2-fluorophenyl)acetyl]amino]-N-butan-2-ylpropanamide
CID 133258412
(2S)-2-[(3-bromophenyl)methyl-[2-(N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-N-[(2R)-butan-2-yl]propanamide
CID 125107537
(2S)-2-[benzyl-[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]amino]-N-[(2R)-butan-2-yl]butanamide
CID 125091278
2-[(4-bromophenyl)methyl-[2-(2-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-butan-2-ylpropanamide
CID 133226543
(2S)-2-[(3-bromophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-2-methylanilino)acetyl]amino]-N-[(2R)-butan-2-yl]propanamide
CID 125100847
2-[benzyl-[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]amino]-N-propylpropanamide
CID 132944504
(2R)-2-[(3-chlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]amino]-N-methylpropanamide
CID 100618356
(2S)-2-[[2-[N-(benzenesulfonyl)-2-methoxyanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide
CID 125100793
2-[(3-bromophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133249441

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-bromophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]amino]-N-[(2R)-butan-2-yl]propanamide?
The IUPAC name of (2S)-2-[(3-bromophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]amino]-N-[(2R)-butan-2-yl]propanamide (CID 125108933) is (2S)-2-[(3-bromophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]amino]-N-[(2R)-butan-2-yl]propanamide.
What is the SMILES notation for (2S)-2-[(3-bromophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]amino]-N-[(2R)-butan-2-yl]propanamide?
The canonical SMILES for (2S)-2-[(3-bromophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]amino]-N-[(2R)-butan-2-yl]propanamide is CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C.
What is the InChIKey of (2S)-2-[(3-bromophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]amino]-N-[(2R)-butan-2-yl]propanamide?
The InChIKey is QDGBQGPCRHQMHU-MSOLQXFVSA-N. The full InChI is InChI=1S/C24H32BrFN4O4S/c1-6-17(2)27-24(32)18(3)29(15-19-10-9-11-20(25)14-19)23(31)16-30(35(33,34)28(4)5)22-13-8-7-12-21(22)26/h7-14,17-18H,6,15-16H2,1-5H3,(H,27,32)/t17-,18+/m1/s1.
What are the key properties of (2S)-2-[(3-bromophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]amino]-N-[(2R)-butan-2-yl]propanamide?
(2S)-2-[(3-bromophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]amino]-N-[(2R)-butan-2-yl]propanamide has a molecular weight of 571.51 g/mol, XLogP of 3.53, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3-bromophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]amino]-N-[(2R)-butan-2-yl]propanamide is sourced from PubChem (CID 125108933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).