2-[[2-[N-(benzenesulfonyl)-3-bromoanilino]acetyl]-benzylamino]-N-(2-methylpropyl)-3-phenylpropanamide

C34H36BrN3O4S — CID 133211941

IUPAC2-[[2-[N-(benzenesulfonyl)-3-bromoanilino]acetyl]-benzylamino]-N-(2-methylpropyl)-3-phenylpropanamide
SMILESCC(C)CNC(=O)C(Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1cccc(Br)c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C34H36BrN3O4S/c1-26(2)23-36-34(40)32(21-27-13-6-3-7-14-27)37(24-28-15-8-4-9-16-28)33(39)25-38(30-18-12-17-29(35)22-30)43(41,42)31-19-10-5-11-20-31/h3-20,22,26,32H,21,23-25H2,1-2H3,(H,36,40)
InChIKeyVODUQOKDKOLYHR-UHFFFAOYSA-N
MW662.65 g/mol
LogP6.06
Rot. Bonds13

About 2-[[2-[N-(benzenesulfonyl)-3-bromoanilino]acetyl]-benzylamino]-N-(2-methylpropyl)-3-phenylpropanamide

2-[[2-[N-(benzenesulfonyl)-3-bromoanilino]acetyl]-benzylamino]-N-(2-methylpropyl)-3-phenylpropanamide (PubChem CID 133211941) has the molecular formula C34H36BrN3O4S and a molecular weight of 662.65 g/mol. Its IUPAC name is 2-[[2-[N-(benzenesulfonyl)-3-bromoanilino]acetyl]-benzylamino]-N-(2-methylpropyl)-3-phenylpropanamide.

Molecular Properties

Compound Name2-[[2-[N-(benzenesulfonyl)-3-bromoanilino]acetyl]-benzylamino]-N-(2-methylpropyl)-3-phenylpropanamide
PubChem CID133211941
Molecular FormulaC34H36BrN3O4S
Molecular Weight662.65 g/mol
Exact Mass661.16
IUPAC Name2-[[2-[N-(benzenesulfonyl)-3-bromoanilino]acetyl]-benzylamino]-N-(2-methylpropyl)-3-phenylpropanamide
SMILESCC(C)CNC(=O)C(Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1cccc(Br)c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C34H36BrN3O4S/c1-26(2)23-36-34(40)32(21-27-13-6-3-7-14-27)37(24-28-15-8-4-9-16-28)33(39)25-38(30-18-12-17-29(35)22-30)43(41,42)31-19-10-5-11-20-31/h3-20,22,26,32H,21,23-25H2,1-2H3,(H,36,40)
InChIKeyVODUQOKDKOLYHR-UHFFFAOYSA-N
XLogP6.06
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.65
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-bromophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 125077883
(2R)-2-[(3-bromophenyl)methyl-[2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 125078714
(2R)-2-[[2-[N-(benzenesulfonyl)-3-bromoanilino]acetyl]-[(4-bromophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100524060
2-[[2-[N-(benzenesulfonyl)-3-bromoanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-ethyl-3-phenylpropanamide
CID 132643701
2-[[2-[N-(benzenesulfonyl)-3-bromoanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide
CID 132645041
2-[[2-[N-(benzenesulfonyl)-3-bromoanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 132755977
2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-[(3-bromophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133173108
2-[[2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133233252
2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-ethyl-3-phenylpropanamide
CID 132643259
(2S)-2-[[2-[N-(benzenesulfonyl)-3-bromoanilino]acetyl]-benzylamino]-N-cyclohexyl-3-phenylpropanamide
CID 100572104
(2R)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 125088866
(2S)-2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(3-bromophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100518296

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[N-(benzenesulfonyl)-3-bromoanilino]acetyl]-benzylamino]-N-(2-methylpropyl)-3-phenylpropanamide?
The IUPAC name of 2-[[2-[N-(benzenesulfonyl)-3-bromoanilino]acetyl]-benzylamino]-N-(2-methylpropyl)-3-phenylpropanamide (CID 133211941) is 2-[[2-[N-(benzenesulfonyl)-3-bromoanilino]acetyl]-benzylamino]-N-(2-methylpropyl)-3-phenylpropanamide.
What is the SMILES notation for 2-[[2-[N-(benzenesulfonyl)-3-bromoanilino]acetyl]-benzylamino]-N-(2-methylpropyl)-3-phenylpropanamide?
The canonical SMILES for 2-[[2-[N-(benzenesulfonyl)-3-bromoanilino]acetyl]-benzylamino]-N-(2-methylpropyl)-3-phenylpropanamide is CC(C)CNC(=O)C(Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1cccc(Br)c1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[[2-[N-(benzenesulfonyl)-3-bromoanilino]acetyl]-benzylamino]-N-(2-methylpropyl)-3-phenylpropanamide?
The InChIKey is VODUQOKDKOLYHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36BrN3O4S/c1-26(2)23-36-34(40)32(21-27-13-6-3-7-14-27)37(24-28-15-8-4-9-16-28)33(39)25-38(30-18-12-17-29(35)22-30)43(41,42)31-19-10-5-11-20-31/h3-20,22,26,32H,21,23-25H2,1-2H3,(H,36,40).
What are the key properties of 2-[[2-[N-(benzenesulfonyl)-3-bromoanilino]acetyl]-benzylamino]-N-(2-methylpropyl)-3-phenylpropanamide?
2-[[2-[N-(benzenesulfonyl)-3-bromoanilino]acetyl]-benzylamino]-N-(2-methylpropyl)-3-phenylpropanamide has a molecular weight of 662.65 g/mol, XLogP of 6.06, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[N-(benzenesulfonyl)-3-bromoanilino]acetyl]-benzylamino]-N-(2-methylpropyl)-3-phenylpropanamide is sourced from PubChem (CID 133211941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).