2-[(4-bromophenyl)methyl-[2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide

C31H38BrN3O6S — CID 133211671

IUPAC2-[(4-bromophenyl)methyl-[2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide
SMILESCOc1ccc(OC)c(N(CC(=O)N(Cc2ccc(Br)cc2)C(C)C(=O)NCC(C)C)S(=O)(=O)c2ccc(C)cc2)c1
InChIInChI=1S/C31H38BrN3O6S/c1-21(2)18-33-31(37)23(4)34(19-24-9-11-25(32)12-10-24)30(36)20-35(28-17-26(40-5)13-16-29(28)41-6)42(38,39)27-14-7-22(3)8-15-27/h7-17,21,23H,18-20H2,1-6H3,(H,33,37)
InChIKeyYJIKSGYJQJDKBZ-UHFFFAOYSA-N
MW660.63 g/mol
LogP5.16
Rot. Bonds13

About 2-[(4-bromophenyl)methyl-[2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide

2-[(4-bromophenyl)methyl-[2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide (PubChem CID 133211671) has the molecular formula C31H38BrN3O6S and a molecular weight of 660.63 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methyl-[2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide.

Molecular Properties

Compound Name2-[(4-bromophenyl)methyl-[2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide
PubChem CID133211671
Molecular FormulaC31H38BrN3O6S
Molecular Weight660.63 g/mol
Exact Mass659.17
IUPAC Name2-[(4-bromophenyl)methyl-[2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide
SMILESCOc1ccc(OC)c(N(CC(=O)N(Cc2ccc(Br)cc2)C(C)C(=O)NCC(C)C)S(=O)(=O)c2ccc(C)cc2)c1
InChIInChI=1S/C31H38BrN3O6S/c1-21(2)18-33-31(37)23(4)34(19-24-9-11-25(32)12-10-24)30(36)20-35(28-17-26(40-5)13-16-29(28)41-6)42(38,39)27-14-7-22(3)8-15-27/h7-17,21,23H,18-20H2,1-6H3,(H,33,37)
InChIKeyYJIKSGYJQJDKBZ-UHFFFAOYSA-N
XLogP5.16
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.63
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(4-bromophenyl)methyl-[2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propylpropanamide
CID 132642923
2-[[2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 132749180
(2R)-2-[[2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 125085069
(2R)-2-[[2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 125079848
(2R)-2-[[2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 125071148
(2R)-2-[[2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 125081402
(2R)-2-[(2,6-dichlorophenyl)methyl-[2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 125083441
(2S)-2-[(4-bromophenyl)methyl-[2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 100732473
2-[(4-bromophenyl)methyl-[2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 133211652
(2R)-2-[[2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-methylpropanamide
CID 100646760
(2R)-2-[[2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 125074842
(2R)-2-[[2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 125048878

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methyl-[2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide?
The IUPAC name of 2-[(4-bromophenyl)methyl-[2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide (CID 133211671) is 2-[(4-bromophenyl)methyl-[2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide.
What is the SMILES notation for 2-[(4-bromophenyl)methyl-[2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide?
The canonical SMILES for 2-[(4-bromophenyl)methyl-[2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide is COc1ccc(OC)c(N(CC(=O)N(Cc2ccc(Br)cc2)C(C)C(=O)NCC(C)C)S(=O)(=O)c2ccc(C)cc2)c1.
What is the InChIKey of 2-[(4-bromophenyl)methyl-[2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide?
The InChIKey is YJIKSGYJQJDKBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38BrN3O6S/c1-21(2)18-33-31(37)23(4)34(19-24-9-11-25(32)12-10-24)30(36)20-35(28-17-26(40-5)13-16-29(28)41-6)42(38,39)27-14-7-22(3)8-15-27/h7-17,21,23H,18-20H2,1-6H3,(H,33,37).
What are the key properties of 2-[(4-bromophenyl)methyl-[2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide?
2-[(4-bromophenyl)methyl-[2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide has a molecular weight of 660.63 g/mol, XLogP of 5.16, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)methyl-[2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide is sourced from PubChem (CID 133211671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).