(2S)-2-[benzyl-[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]amino]-N-methylpropanamide

C21H26BrN3O4S — CID 100564963

IUPAC(2S)-2-[benzyl-[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]amino]-N-methylpropanamide
SMILESCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(Br)c(C)c1)S(C)(=O)=O
InChIInChI=1S/C21H26BrN3O4S/c1-15-12-18(10-11-19(15)22)25(30(4,28)29)14-20(26)24(16(2)21(27)23-3)13-17-8-6-5-7-9-17/h5-12,16H,13-14H2,1-4H3,(H,23,27)/t16-/m0/s1
InChIKeyCQDJGEDHBCPLIK-INIZCTEOSA-N
MW496.43 g/mol
LogP2.69
Rot. Bonds8

About (2S)-2-[benzyl-[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]amino]-N-methylpropanamide

(2S)-2-[benzyl-[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]amino]-N-methylpropanamide (PubChem CID 100564963) has the molecular formula C21H26BrN3O4S and a molecular weight of 496.43 g/mol. Its IUPAC name is (2S)-2-[benzyl-[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]amino]-N-methylpropanamide.

Molecular Properties

Compound Name(2S)-2-[benzyl-[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]amino]-N-methylpropanamide
PubChem CID100564963
Molecular FormulaC21H26BrN3O4S
Molecular Weight496.43 g/mol
Exact Mass495.08
IUPAC Name(2S)-2-[benzyl-[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]amino]-N-methylpropanamide
SMILESCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(Br)c(C)c1)S(C)(=O)=O
InChIInChI=1S/C21H26BrN3O4S/c1-15-12-18(10-11-19(15)22)25(30(4,28)29)14-20(26)24(16(2)21(27)23-3)13-17-8-6-5-7-9-17/h5-12,16H,13-14H2,1-4H3,(H,23,27)/t16-/m0/s1
InChIKeyCQDJGEDHBCPLIK-INIZCTEOSA-N
XLogP2.69
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.43
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-methylpropanamide
CID 132681653
2-[benzyl-[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 132629401
(2R)-2-[[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]-[(3-bromophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 125072870
(2R)-2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]-benzylamino]-N-methylpropanamide
CID 100561913
(2S)-2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]-benzylamino]-N-methylpropanamide
CID 100561922
(2R)-2-[[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 125068055
(2S)-2-[[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]-[(3-bromophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 100728266
2-[[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-butylpropanamide
CID 132739153
(2R)-2-[benzyl-[2-(4-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-methylpropanamide
CID 100563625
2-[benzyl-[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentylbutanamide
CID 132629402
(2S)-2-[[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100504040
(2S)-2-[[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100515110

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[benzyl-[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]amino]-N-methylpropanamide?
The IUPAC name of (2S)-2-[benzyl-[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]amino]-N-methylpropanamide (CID 100564963) is (2S)-2-[benzyl-[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]amino]-N-methylpropanamide.
What is the SMILES notation for (2S)-2-[benzyl-[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]amino]-N-methylpropanamide?
The canonical SMILES for (2S)-2-[benzyl-[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]amino]-N-methylpropanamide is CNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(Br)c(C)c1)S(C)(=O)=O.
What is the InChIKey of (2S)-2-[benzyl-[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]amino]-N-methylpropanamide?
The InChIKey is CQDJGEDHBCPLIK-INIZCTEOSA-N. The full InChI is InChI=1S/C21H26BrN3O4S/c1-15-12-18(10-11-19(15)22)25(30(4,28)29)14-20(26)24(16(2)21(27)23-3)13-17-8-6-5-7-9-17/h5-12,16H,13-14H2,1-4H3,(H,23,27)/t16-/m0/s1.
What are the key properties of (2S)-2-[benzyl-[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]amino]-N-methylpropanamide?
(2S)-2-[benzyl-[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]amino]-N-methylpropanamide has a molecular weight of 496.43 g/mol, XLogP of 2.69, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[benzyl-[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]amino]-N-methylpropanamide is sourced from PubChem (CID 100564963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).