2-[(3-bromophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]-3-phenyl-N-propylpropanamide

C31H39BrN4O4S — CID 132642546

IUPAC2-[(3-bromophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]-3-phenyl-N-propylpropanamide
SMILESCCCNC(=O)C(Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C
InChIInChI=1S/C31H39BrN4O4S/c1-6-17-33-31(38)29(20-25-11-8-7-9-12-25)35(21-26-13-10-14-27(32)19-26)30(37)22-36(41(39,40)34(4)5)28-18-23(2)15-16-24(28)3/h7-16,18-19,29H,6,17,20-22H2,1-5H3,(H,33,38)
InChIKeyMYSHSSHWQZJSEL-UHFFFAOYSA-N
MW643.65 g/mol
LogP4.85
Rot. Bonds13

About 2-[(3-bromophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]-3-phenyl-N-propylpropanamide

2-[(3-bromophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]-3-phenyl-N-propylpropanamide (PubChem CID 132642546) has the molecular formula C31H39BrN4O4S and a molecular weight of 643.65 g/mol. Its IUPAC name is 2-[(3-bromophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]-3-phenyl-N-propylpropanamide.

Molecular Properties

Compound Name2-[(3-bromophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]-3-phenyl-N-propylpropanamide
PubChem CID132642546
Molecular FormulaC31H39BrN4O4S
Molecular Weight643.65 g/mol
Exact Mass642.19
IUPAC Name2-[(3-bromophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]-3-phenyl-N-propylpropanamide
SMILESCCCNC(=O)C(Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C
InChIInChI=1S/C31H39BrN4O4S/c1-6-17-33-31(38)29(20-25-11-8-7-9-12-25)35(21-26-13-10-14-27(32)19-26)30(37)22-36(41(39,40)34(4)5)28-18-23(2)15-16-24(28)3/h7-16,18-19,29H,6,17,20-22H2,1-5H3,(H,33,38)
InChIKeyMYSHSSHWQZJSEL-UHFFFAOYSA-N
XLogP4.85
TPSA90.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500643.65
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[(3-bromophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]-N-butyl-3-phenylpropanamide
CID 100669254
(2R)-2-[(3-bromophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 125086413
(2R)-2-[(3-bromophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 125085353
(2S)-2-[[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 100680360
2-[(3-bromophenyl)methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-3-phenyl-N-propylpropanamide
CID 132635699
(2S)-2-[(3-bromophenyl)methyl-[2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-butyl-3-phenylpropanamide
CID 100664922
(2R)-2-[(3-bromophenyl)methyl-[2-(2,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-tert-butyl-3-phenylpropanamide
CID 125090867
2-[(3-bromophenyl)methyl-[2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-butyl-3-phenylpropanamide
CID 133232482
2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(3-bromophenyl)methyl]amino]-3-phenyl-N-propylpropanamide
CID 132645817
(2R)-2-[[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 125069036
2-[benzyl-[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]-N-butylbutanamide
CID 132730045
2-[[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylbutanamide
CID 132685003

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]-3-phenyl-N-propylpropanamide?
The IUPAC name of 2-[(3-bromophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]-3-phenyl-N-propylpropanamide (CID 132642546) is 2-[(3-bromophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]-3-phenyl-N-propylpropanamide.
What is the SMILES notation for 2-[(3-bromophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]-3-phenyl-N-propylpropanamide?
The canonical SMILES for 2-[(3-bromophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]-3-phenyl-N-propylpropanamide is CCCNC(=O)C(Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C.
What is the InChIKey of 2-[(3-bromophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]-3-phenyl-N-propylpropanamide?
The InChIKey is MYSHSSHWQZJSEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39BrN4O4S/c1-6-17-33-31(38)29(20-25-11-8-7-9-12-25)35(21-26-13-10-14-27(32)19-26)30(37)22-36(41(39,40)34(4)5)28-18-23(2)15-16-24(28)3/h7-16,18-19,29H,6,17,20-22H2,1-5H3,(H,33,38).
What are the key properties of 2-[(3-bromophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]-3-phenyl-N-propylpropanamide?
2-[(3-bromophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]-3-phenyl-N-propylpropanamide has a molecular weight of 643.65 g/mol, XLogP of 4.85, 13 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-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]-3-phenyl-N-propylpropanamide is sourced from PubChem (CID 132642546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).