2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-methyl-3-phenylpropanamide

C32H32BrN3O4S — CID 132641455

IUPAC2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-methyl-3-phenylpropanamide
SMILESCNC(=O)C(Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)CN(c1ccccc1C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C32H32BrN3O4S/c1-24-12-9-10-19-29(24)36(41(39,40)28-17-7-4-8-18-28)23-31(37)35(22-26-15-11-16-27(33)20-26)30(32(38)34-2)21-25-13-5-3-6-14-25/h3-20,30H,21-23H2,1-2H3,(H,34,38)
InChIKeyBMJXEXZDKSFBCE-UHFFFAOYSA-N
MW634.60 g/mol
LogP5.34
Rot. Bonds11

About 2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-methyl-3-phenylpropanamide

2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-methyl-3-phenylpropanamide (PubChem CID 132641455) has the molecular formula C32H32BrN3O4S and a molecular weight of 634.60 g/mol. Its IUPAC name is 2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-methyl-3-phenylpropanamide.

Molecular Properties

Compound Name2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-methyl-3-phenylpropanamide
PubChem CID132641455
Molecular FormulaC32H32BrN3O4S
Molecular Weight634.60 g/mol
Exact Mass633.13
IUPAC Name2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-methyl-3-phenylpropanamide
SMILESCNC(=O)C(Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)CN(c1ccccc1C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C32H32BrN3O4S/c1-24-12-9-10-19-29(24)36(41(39,40)28-17-7-4-8-18-28)23-31(37)35(22-26-15-11-16-27(33)20-26)30(32(38)34-2)21-25-13-5-3-6-14-25/h3-20,30H,21-23H2,1-2H3,(H,34,38)
InChIKeyBMJXEXZDKSFBCE-UHFFFAOYSA-N
XLogP5.34
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.60
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 100674848
(2R)-2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 125050233
2-[(3-bromophenyl)methyl-[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide
CID 132644846
(2S)-2-[(3-bromophenyl)methyl-[2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-butyl-3-phenylpropanamide
CID 100664922
2-[(3-bromophenyl)methyl-[2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-butan-2-yl-3-phenylpropanamide
CID 133228490
(2R)-2-[[2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide
CID 125101734
2-[(4-bromophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-2-methylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide
CID 132645318
(2R)-2-[(3-bromophenyl)methyl-[2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 125105043
2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 133194500
(2R)-2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 125067600
2-[(3-bromophenyl)methyl-[2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide
CID 132644698
2-[[2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 132646063

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-methyl-3-phenylpropanamide?
The IUPAC name of 2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-methyl-3-phenylpropanamide (CID 132641455) is 2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-methyl-3-phenylpropanamide.
What is the SMILES notation for 2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-methyl-3-phenylpropanamide?
The canonical SMILES for 2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-methyl-3-phenylpropanamide is CNC(=O)C(Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)CN(c1ccccc1C)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-methyl-3-phenylpropanamide?
The InChIKey is BMJXEXZDKSFBCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32BrN3O4S/c1-24-12-9-10-19-29(24)36(41(39,40)28-17-7-4-8-18-28)23-31(37)35(22-26-15-11-16-27(33)20-26)30(32(38)34-2)21-25-13-5-3-6-14-25/h3-20,30H,21-23H2,1-2H3,(H,34,38).
What are the key properties of 2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-methyl-3-phenylpropanamide?
2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-methyl-3-phenylpropanamide has a molecular weight of 634.60 g/mol, XLogP of 5.34, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-methyl-3-phenylpropanamide is sourced from PubChem (CID 132641455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).