2-[(4-bromophenyl)methyl-[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-methylpropanamide

C21H25BrClN3O5S — CID 132626397

IUPAC2-[(4-bromophenyl)methyl-[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-methylpropanamide
SMILESCNC(=O)C(C)N(Cc1ccc(Br)cc1)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O
InChIInChI=1S/C21H25BrClN3O5S/c1-14(21(28)24-2)25(12-15-5-7-16(22)8-6-15)20(27)13-26(32(4,29)30)18-11-17(23)9-10-19(18)31-3/h5-11,14H,12-13H2,1-4H3,(H,24,28)
InChIKeyAGLSJOLEEYHKTO-UHFFFAOYSA-N
MW546.87 g/mol
LogP3.04
Rot. Bonds9

About 2-[(4-bromophenyl)methyl-[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-methylpropanamide

2-[(4-bromophenyl)methyl-[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-methylpropanamide (PubChem CID 132626397) has the molecular formula C21H25BrClN3O5S and a molecular weight of 546.87 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methyl-[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-methylpropanamide.

Molecular Properties

Compound Name2-[(4-bromophenyl)methyl-[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-methylpropanamide
PubChem CID132626397
Molecular FormulaC21H25BrClN3O5S
Molecular Weight546.87 g/mol
Exact Mass545.04
IUPAC Name2-[(4-bromophenyl)methyl-[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-methylpropanamide
SMILESCNC(=O)C(C)N(Cc1ccc(Br)cc1)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O
InChIInChI=1S/C21H25BrClN3O5S/c1-14(21(28)24-2)25(12-15-5-7-16(22)8-6-15)20(27)13-26(32(4,29)30)18-11-17(23)9-10-19(18)31-3/h5-11,14H,12-13H2,1-4H3,(H,24,28)
InChIKeyAGLSJOLEEYHKTO-UHFFFAOYSA-N
XLogP3.04
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.87
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(4-bromophenyl)methyl-[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 133211705
(2S)-2-[(4-bromophenyl)methyl-[2-(2,5-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-methylpropanamide
CID 100650377
(2S)-2-[(4-bromophenyl)methyl-[2-(2,4-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-methylpropanamide
CID 100651062
2-[[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-N-propylpropanamide
CID 132684752
2-[(4-bromophenyl)methyl-[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-methylpropanamide
CID 132625674
2-[[2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-methylpropanamide
CID 132689419
(2S)-2-[(4-bromophenyl)methyl-[2-(4-chloro-N-methylsulfonylanilino)acetyl]amino]-N-methylpropanamide
CID 100648912
(2R)-N-[(2S)-butan-2-yl]-2-[[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide
CID 100614111
2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 133194836
2-[(3-bromophenyl)methyl-[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-propylpropanamide
CID 132630949
2-[(3-bromophenyl)methyl-[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-tert-butylpropanamide
CID 133145910
2-[(3,4-dichlorophenyl)methyl-[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]amino]-N-methylpropanamide
CID 132682486

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methyl-[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-methylpropanamide?
The IUPAC name of 2-[(4-bromophenyl)methyl-[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-methylpropanamide (CID 132626397) is 2-[(4-bromophenyl)methyl-[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-methylpropanamide.
What is the SMILES notation for 2-[(4-bromophenyl)methyl-[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-methylpropanamide?
The canonical SMILES for 2-[(4-bromophenyl)methyl-[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-methylpropanamide is CNC(=O)C(C)N(Cc1ccc(Br)cc1)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O.
What is the InChIKey of 2-[(4-bromophenyl)methyl-[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-methylpropanamide?
The InChIKey is AGLSJOLEEYHKTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BrClN3O5S/c1-14(21(28)24-2)25(12-15-5-7-16(22)8-6-15)20(27)13-26(32(4,29)30)18-11-17(23)9-10-19(18)31-3/h5-11,14H,12-13H2,1-4H3,(H,24,28).
What are the key properties of 2-[(4-bromophenyl)methyl-[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-methylpropanamide?
2-[(4-bromophenyl)methyl-[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-methylpropanamide has a molecular weight of 546.87 g/mol, XLogP of 3.04, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)methyl-[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-methylpropanamide is sourced from PubChem (CID 132626397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).