2-[(3-bromophenyl)methyl-[2-(2,3-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide

C26H26BrCl2N3O4S — CID 132640258

IUPAC2-[(3-bromophenyl)methyl-[2-(2,3-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide
SMILESCNC(=O)C(Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)CN(c1cccc(Cl)c1Cl)S(C)(=O)=O
InChIInChI=1S/C26H26BrCl2N3O4S/c1-30-26(34)23(15-18-8-4-3-5-9-18)31(16-19-10-6-11-20(27)14-19)24(33)17-32(37(2,35)36)22-13-7-12-21(28)25(22)29/h3-14,23H,15-17H2,1-2H3,(H,30,34)
InChIKeyDTGMKYSMNGWNKX-UHFFFAOYSA-N
MW627.39 g/mol
LogP4.91
Rot. Bonds10

About 2-[(3-bromophenyl)methyl-[2-(2,3-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide

2-[(3-bromophenyl)methyl-[2-(2,3-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide (PubChem CID 132640258) has the molecular formula C26H26BrCl2N3O4S and a molecular weight of 627.39 g/mol. Its IUPAC name is 2-[(3-bromophenyl)methyl-[2-(2,3-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide.

Molecular Properties

Compound Name2-[(3-bromophenyl)methyl-[2-(2,3-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide
PubChem CID132640258
Molecular FormulaC26H26BrCl2N3O4S
Molecular Weight627.39 g/mol
Exact Mass625.02
IUPAC Name2-[(3-bromophenyl)methyl-[2-(2,3-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide
SMILESCNC(=O)C(Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)CN(c1cccc(Cl)c1Cl)S(C)(=O)=O
InChIInChI=1S/C26H26BrCl2N3O4S/c1-30-26(34)23(15-18-8-4-3-5-9-18)31(16-19-10-6-11-20(27)14-19)24(33)17-32(37(2,35)36)22-13-7-12-21(28)25(22)29/h3-14,23H,15-17H2,1-2H3,(H,30,34)
InChIKeyDTGMKYSMNGWNKX-UHFFFAOYSA-N
XLogP4.91
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500627.39
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[benzyl-[2-(2,3-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide
CID 100659698
2-[(3-bromophenyl)methyl-[2-(2,3-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-tert-butyl-3-phenylpropanamide
CID 133192908
2-[(3-bromophenyl)methyl-[2-(2-chloro-N-methylsulfonylanilino)acetyl]amino]-N-ethyl-3-phenylpropanamide
CID 132636825
(2R)-2-[benzyl-[2-(2-chloro-N-methylsulfonylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide
CID 100658771
(2R)-2-[[2-(3-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 100678096
2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-[(3-bromophenyl)methyl]amino]-N-ethyl-3-phenylpropanamide
CID 132643599
2-[[2-(2,3-dichloro-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenyl-N-propylpropanamide
CID 132633800
2-[(3-bromophenyl)methyl-[2-(3-chloro-2-methyl-N-methylsulfonylanilino)acetyl]amino]-N-butan-2-yl-3-phenylpropanamide
CID 133228557
(2S)-2-[(3-bromophenyl)methyl-[2-(3-chloro-2-methyl-N-methylsulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]-3-phenylpropanamide
CID 125107281
(2S)-2-[(3-bromophenyl)methyl-[2-(3-chloro-2-methyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100520495
2-[benzyl-[2-(2,3-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-butan-2-yl-3-phenylpropanamide
CID 133226881
2-[(3-chlorophenyl)methyl-[2-(2,4-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide
CID 132632517

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromophenyl)methyl-[2-(2,3-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide?
The IUPAC name of 2-[(3-bromophenyl)methyl-[2-(2,3-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide (CID 132640258) is 2-[(3-bromophenyl)methyl-[2-(2,3-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide.
What is the SMILES notation for 2-[(3-bromophenyl)methyl-[2-(2,3-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide?
The canonical SMILES for 2-[(3-bromophenyl)methyl-[2-(2,3-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide is CNC(=O)C(Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)CN(c1cccc(Cl)c1Cl)S(C)(=O)=O.
What is the InChIKey of 2-[(3-bromophenyl)methyl-[2-(2,3-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide?
The InChIKey is DTGMKYSMNGWNKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26BrCl2N3O4S/c1-30-26(34)23(15-18-8-4-3-5-9-18)31(16-19-10-6-11-20(27)14-19)24(33)17-32(37(2,35)36)22-13-7-12-21(28)25(22)29/h3-14,23H,15-17H2,1-2H3,(H,30,34).
What are the key properties of 2-[(3-bromophenyl)methyl-[2-(2,3-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide?
2-[(3-bromophenyl)methyl-[2-(2,3-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide has a molecular weight of 627.39 g/mol, XLogP of 4.91, 10 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-(2,3-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide is sourced from PubChem (CID 132640258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).