(2R)-2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-propan-2-ylpropanamide

C28H32BrN3O4S — CID 125067600

IUPAC(2R)-2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-propan-2-ylpropanamide
SMILESCc1ccccc1N(CC(=O)N(Cc1cccc(Br)c1)[C@H](C)C(=O)NC(C)C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C28H32BrN3O4S/c1-20(2)30-28(34)22(4)31(18-23-12-10-13-24(29)17-23)27(33)19-32(26-16-9-8-11-21(26)3)37(35,36)25-14-6-5-7-15-25/h5-17,20,22H,18-19H2,1-4H3,(H,30,34)/t22-/m1/s1
InChIKeyJNCGAHMZLKPKLA-JOCHJYFZSA-N
MW586.55 g/mol
LogP4.89
Rot. Bonds10

About (2R)-2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-propan-2-ylpropanamide

(2R)-2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-propan-2-ylpropanamide (PubChem CID 125067600) has the molecular formula C28H32BrN3O4S and a molecular weight of 586.55 g/mol. Its IUPAC name is (2R)-2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name(2R)-2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-propan-2-ylpropanamide
PubChem CID125067600
Molecular FormulaC28H32BrN3O4S
Molecular Weight586.55 g/mol
Exact Mass585.13
IUPAC Name(2R)-2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-propan-2-ylpropanamide
SMILESCc1ccccc1N(CC(=O)N(Cc1cccc(Br)c1)[C@H](C)C(=O)NC(C)C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C28H32BrN3O4S/c1-20(2)30-28(34)22(4)31(18-23-12-10-13-24(29)17-23)27(33)19-32(26-16-9-8-11-21(26)3)37(35,36)25-14-6-5-7-15-25/h5-17,20,22H,18-19H2,1-4H3,(H,30,34)/t22-/m1/s1
InChIKeyJNCGAHMZLKPKLA-JOCHJYFZSA-N
XLogP4.89
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.55
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 125049475
(2S)-2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100656209
(2R)-2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-butylpropanamide
CID 100565802
(2R)-2-[(3-bromophenyl)methyl-[2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide
CID 125072243
(2S)-2-[(3-bromophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-2-methylanilino)acetyl]amino]-N-[(2R)-butan-2-yl]propanamide
CID 125100847
2-[[2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 132685488
2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 132683246
2-[(3-bromophenyl)methyl-[2-(N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide
CID 133194541
(2R)-2-[[2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 125065251
(2S)-2-[[2-[N-(benzenesulfonyl)-2,4-dimethylanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-methylpropanamide
CID 100635096
2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 132641455

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-propan-2-ylpropanamide?
The IUPAC name of (2R)-2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-propan-2-ylpropanamide (CID 125067600) is (2R)-2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-propan-2-ylpropanamide.
What is the SMILES notation for (2R)-2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-propan-2-ylpropanamide?
The canonical SMILES for (2R)-2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-propan-2-ylpropanamide is Cc1ccccc1N(CC(=O)N(Cc1cccc(Br)c1)[C@H](C)C(=O)NC(C)C)S(=O)(=O)c1ccccc1.
What is the InChIKey of (2R)-2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-propan-2-ylpropanamide?
The InChIKey is JNCGAHMZLKPKLA-JOCHJYFZSA-N. The full InChI is InChI=1S/C28H32BrN3O4S/c1-20(2)30-28(34)22(4)31(18-23-12-10-13-24(29)17-23)27(33)19-32(26-16-9-8-11-21(26)3)37(35,36)25-14-6-5-7-15-25/h5-17,20,22H,18-19H2,1-4H3,(H,30,34)/t22-/m1/s1.
What are the key properties of (2R)-2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-propan-2-ylpropanamide?
(2R)-2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-propan-2-ylpropanamide has a molecular weight of 586.55 g/mol, XLogP of 4.89, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-propan-2-ylpropanamide is sourced from PubChem (CID 125067600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).