(2S)-2-[(4-bromophenyl)methyl-[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]amino]-N-methylpropanamide

C22H28BrN3O5S — CID 100649068

IUPAC(2S)-2-[(4-bromophenyl)methyl-[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]amino]-N-methylpropanamide
SMILESCCOc1ccc(N(CC(=O)N(Cc2ccc(Br)cc2)[C@@H](C)C(=O)NC)S(C)(=O)=O)cc1
InChIInChI=1S/C22H28BrN3O5S/c1-5-31-20-12-10-19(11-13-20)26(32(4,29)30)15-21(27)25(16(2)22(28)24-3)14-17-6-8-18(23)9-7-17/h6-13,16H,5,14-15H2,1-4H3,(H,24,28)/t16-/m0/s1
InChIKeyCKUCMVPNOVHMQN-INIZCTEOSA-N
MW526.45 g/mol
LogP2.78
Rot. Bonds10

About (2S)-2-[(4-bromophenyl)methyl-[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]amino]-N-methylpropanamide

(2S)-2-[(4-bromophenyl)methyl-[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]amino]-N-methylpropanamide (PubChem CID 100649068) has the molecular formula C22H28BrN3O5S and a molecular weight of 526.45 g/mol. Its IUPAC name is (2S)-2-[(4-bromophenyl)methyl-[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]amino]-N-methylpropanamide.

Molecular Properties

Compound Name(2S)-2-[(4-bromophenyl)methyl-[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]amino]-N-methylpropanamide
PubChem CID100649068
Molecular FormulaC22H28BrN3O5S
Molecular Weight526.45 g/mol
Exact Mass525.09
IUPAC Name(2S)-2-[(4-bromophenyl)methyl-[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]amino]-N-methylpropanamide
SMILESCCOc1ccc(N(CC(=O)N(Cc2ccc(Br)cc2)[C@@H](C)C(=O)NC)S(C)(=O)=O)cc1
InChIInChI=1S/C22H28BrN3O5S/c1-5-31-20-12-10-19(11-13-20)26(32(4,29)30)15-21(27)25(16(2)22(28)24-3)14-17-6-8-18(23)9-7-17/h6-13,16H,5,14-15H2,1-4H3,(H,24,28)/t16-/m0/s1
InChIKeyCKUCMVPNOVHMQN-INIZCTEOSA-N
XLogP2.78
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.45
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[benzyl-[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]amino]-N-methylpropanamide
CID 132674229
(2S)-2-[(4-bromophenyl)methyl-[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]amino]-N-methylpropanamide
CID 100651197
2-[(4-bromophenyl)methyl-[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]amino]-N-methylpropanamide
CID 132633394
(2S)-2-[(3-bromophenyl)methyl-[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]amino]-N-methylpropanamide
CID 100638099
(2S)-2-[(4-bromophenyl)methyl-[2-(4-chloro-N-methylsulfonylanilino)acetyl]amino]-N-methylpropanamide
CID 100648912
2-[[2-(4-ethyl-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-methylpropanamide
CID 132676199
(2R)-2-[[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-methylpropanamide
CID 125043893
2-[(4-bromophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-methylpropanamide
CID 132643217
2-[(4-bromophenyl)methyl-[2-(4-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-ethylpropanamide
CID 132622991
2-[(4-bromophenyl)methyl-[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-methylpropanamide
CID 132620688
2-[(4-bromophenyl)methyl-[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-methylpropanamide
CID 132625674
2-[(4-bromophenyl)methyl-[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-propylpropanamide
CID 132646842

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-bromophenyl)methyl-[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]amino]-N-methylpropanamide?
The IUPAC name of (2S)-2-[(4-bromophenyl)methyl-[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]amino]-N-methylpropanamide (CID 100649068) is (2S)-2-[(4-bromophenyl)methyl-[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]amino]-N-methylpropanamide.
What is the SMILES notation for (2S)-2-[(4-bromophenyl)methyl-[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]amino]-N-methylpropanamide?
The canonical SMILES for (2S)-2-[(4-bromophenyl)methyl-[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]amino]-N-methylpropanamide is CCOc1ccc(N(CC(=O)N(Cc2ccc(Br)cc2)[C@@H](C)C(=O)NC)S(C)(=O)=O)cc1.
What is the InChIKey of (2S)-2-[(4-bromophenyl)methyl-[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]amino]-N-methylpropanamide?
The InChIKey is CKUCMVPNOVHMQN-INIZCTEOSA-N. The full InChI is InChI=1S/C22H28BrN3O5S/c1-5-31-20-12-10-19(11-13-20)26(32(4,29)30)15-21(27)25(16(2)22(28)24-3)14-17-6-8-18(23)9-7-17/h6-13,16H,5,14-15H2,1-4H3,(H,24,28)/t16-/m0/s1.
What are the key properties of (2S)-2-[(4-bromophenyl)methyl-[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]amino]-N-methylpropanamide?
(2S)-2-[(4-bromophenyl)methyl-[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]amino]-N-methylpropanamide has a molecular weight of 526.45 g/mol, XLogP of 2.78, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-bromophenyl)methyl-[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]amino]-N-methylpropanamide is sourced from PubChem (CID 100649068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).