2-[(3-bromophenyl)methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-3-phenyl-N-propylpropanamide

C29H34BrN3O4S — CID 132635699

IUPAC2-[(3-bromophenyl)methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-3-phenyl-N-propylpropanamide
SMILESCCCNC(=O)C(Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C29H34BrN3O4S/c1-4-17-31-29(35)27(19-23-9-6-5-7-10-23)33(20-24-11-8-12-25(30)18-24)28(34)21-32(3)38(36,37)26-15-13-22(2)14-16-26/h5-16,18,27H,4,17,19-21H2,1-3H3,(H,31,35)
InChIKeyNTKSUGBHHUADAL-UHFFFAOYSA-N
MW600.58 g/mol
LogP4.54
Rot. Bonds12

About 2-[(3-bromophenyl)methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-3-phenyl-N-propylpropanamide

2-[(3-bromophenyl)methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-3-phenyl-N-propylpropanamide (PubChem CID 132635699) has the molecular formula C29H34BrN3O4S and a molecular weight of 600.58 g/mol. Its IUPAC name is 2-[(3-bromophenyl)methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-3-phenyl-N-propylpropanamide.

Molecular Properties

Compound Name2-[(3-bromophenyl)methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-3-phenyl-N-propylpropanamide
PubChem CID132635699
Molecular FormulaC29H34BrN3O4S
Molecular Weight600.58 g/mol
Exact Mass599.15
IUPAC Name2-[(3-bromophenyl)methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-3-phenyl-N-propylpropanamide
SMILESCCCNC(=O)C(Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C29H34BrN3O4S/c1-4-17-31-29(35)27(19-23-9-6-5-7-10-23)33(20-24-11-8-12-25(30)18-24)28(34)21-32(3)38(36,37)26-15-13-22(2)14-16-26/h5-16,18,27H,4,17,19-21H2,1-3H3,(H,31,35)
InChIKeyNTKSUGBHHUADAL-UHFFFAOYSA-N
XLogP4.54
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.58
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3-bromophenyl)methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-N-ethyl-3-phenylpropanamide
CID 132633129
(2S)-2-[(3-bromophenyl)methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-N-[(2S)-butan-2-yl]-3-phenylpropanamide
CID 125108475
(2R)-2-[(3-bromophenyl)methyl-[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]amino]-N-butyl-3-phenylpropanamide
CID 100670594
(2S)-2-[(3-bromophenyl)methyl-[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]amino]-N-butyl-3-phenylpropanamide
CID 100670607
2-[(3-bromophenyl)methyl-[2-(N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-butyl-3-phenylpropanamide
CID 133232478
2-[[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133233099
(2R)-2-[benzyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-N-propylbutanamide
CID 100541609
2-[[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]-[(3-methylphenyl)methyl]amino]-3-phenyl-N-propylpropanamide
CID 132630513
(2S)-2-[(3-bromophenyl)methyl-[2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-butyl-3-phenylpropanamide
CID 100664922
2-[[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide
CID 133255953
2-[(3-bromophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]-3-phenyl-N-propylpropanamide
CID 132642546
(2R)-2-[(3-bromophenyl)methyl-[2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-butyl-3-phenylpropanamide
CID 100665091

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromophenyl)methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-3-phenyl-N-propylpropanamide?
The IUPAC name of 2-[(3-bromophenyl)methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-3-phenyl-N-propylpropanamide (CID 132635699) is 2-[(3-bromophenyl)methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-3-phenyl-N-propylpropanamide.
What is the SMILES notation for 2-[(3-bromophenyl)methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-3-phenyl-N-propylpropanamide?
The canonical SMILES for 2-[(3-bromophenyl)methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-3-phenyl-N-propylpropanamide is CCCNC(=O)C(Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 2-[(3-bromophenyl)methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-3-phenyl-N-propylpropanamide?
The InChIKey is NTKSUGBHHUADAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34BrN3O4S/c1-4-17-31-29(35)27(19-23-9-6-5-7-10-23)33(20-24-11-8-12-25(30)18-24)28(34)21-32(3)38(36,37)26-15-13-22(2)14-16-26/h5-16,18,27H,4,17,19-21H2,1-3H3,(H,31,35).
What are the key properties of 2-[(3-bromophenyl)methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-3-phenyl-N-propylpropanamide?
2-[(3-bromophenyl)methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-3-phenyl-N-propylpropanamide has a molecular weight of 600.58 g/mol, XLogP of 4.54, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromophenyl)methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-3-phenyl-N-propylpropanamide is sourced from PubChem (CID 132635699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).