2-[(3-bromophenyl)methyl-[2-(4-chloro-2-methyl-N-methylsulfonylanilino)acetyl]amino]-N-ethylpropanamide

C22H27BrClN3O4S — CID 132626084

IUPAC2-[(3-bromophenyl)methyl-[2-(4-chloro-2-methyl-N-methylsulfonylanilino)acetyl]amino]-N-ethylpropanamide
SMILESCCNC(=O)C(C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc(Cl)cc1C)S(C)(=O)=O
InChIInChI=1S/C22H27BrClN3O4S/c1-5-25-22(29)16(3)26(13-17-7-6-8-18(23)12-17)21(28)14-27(32(4,30)31)20-10-9-19(24)11-15(20)2/h6-12,16H,5,13-14H2,1-4H3,(H,25,29)
InChIKeyGNAGRQIAJSTEKP-UHFFFAOYSA-N
MW544.90 g/mol
LogP3.73
Rot. Bonds9

About 2-[(3-bromophenyl)methyl-[2-(4-chloro-2-methyl-N-methylsulfonylanilino)acetyl]amino]-N-ethylpropanamide

2-[(3-bromophenyl)methyl-[2-(4-chloro-2-methyl-N-methylsulfonylanilino)acetyl]amino]-N-ethylpropanamide (PubChem CID 132626084) has the molecular formula C22H27BrClN3O4S and a molecular weight of 544.90 g/mol. Its IUPAC name is 2-[(3-bromophenyl)methyl-[2-(4-chloro-2-methyl-N-methylsulfonylanilino)acetyl]amino]-N-ethylpropanamide.

Molecular Properties

Compound Name2-[(3-bromophenyl)methyl-[2-(4-chloro-2-methyl-N-methylsulfonylanilino)acetyl]amino]-N-ethylpropanamide
PubChem CID132626084
Molecular FormulaC22H27BrClN3O4S
Molecular Weight544.90 g/mol
Exact Mass543.06
IUPAC Name2-[(3-bromophenyl)methyl-[2-(4-chloro-2-methyl-N-methylsulfonylanilino)acetyl]amino]-N-ethylpropanamide
SMILESCCNC(=O)C(C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc(Cl)cc1C)S(C)(=O)=O
InChIInChI=1S/C22H27BrClN3O4S/c1-5-25-22(29)16(3)26(13-17-7-6-8-18(23)12-17)21(28)14-27(32(4,30)31)20-10-9-19(24)11-15(20)2/h6-12,16H,5,13-14H2,1-4H3,(H,25,29)
InChIKeyGNAGRQIAJSTEKP-UHFFFAOYSA-N
XLogP3.73
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.90
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-(4-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-ethylpropanamide
CID 132677539
(2R)-2-[[2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-butylpropanamide
CID 100566379
(2S)-2-[(3-bromophenyl)methyl-[2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-butylpropanamide
CID 100567280
(2R)-2-[[2-(4-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylpropanamide
CID 100519109
(2R)-2-[(3-bromophenyl)methyl-[2-(2,5-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 100727953
(2R)-2-[(3-bromophenyl)methyl-[2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 125084958
2-[(3-bromophenyl)methyl-[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-propylpropanamide
CID 132630949
(2S)-2-[(3-bromophenyl)methyl-[2-(2,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-methylpropanamide
CID 100637623
2-[(3-bromophenyl)methyl-[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-ethylpropanamide
CID 132628007
(2S)-2-[(3-bromophenyl)methyl-[2-(4-chloro-2-methyl-N-methylsulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]-3-phenylpropanamide
CID 125112114
2-[(4-bromophenyl)methyl-[2-(4-chloro-2-methyl-N-methylsulfonylanilino)acetyl]amino]-N-ethyl-3-phenylpropanamide
CID 132639390
2-[(3-chlorophenyl)methyl-[2-(2-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-ethylpropanamide
CID 132616753

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromophenyl)methyl-[2-(4-chloro-2-methyl-N-methylsulfonylanilino)acetyl]amino]-N-ethylpropanamide?
The IUPAC name of 2-[(3-bromophenyl)methyl-[2-(4-chloro-2-methyl-N-methylsulfonylanilino)acetyl]amino]-N-ethylpropanamide (CID 132626084) is 2-[(3-bromophenyl)methyl-[2-(4-chloro-2-methyl-N-methylsulfonylanilino)acetyl]amino]-N-ethylpropanamide.
What is the SMILES notation for 2-[(3-bromophenyl)methyl-[2-(4-chloro-2-methyl-N-methylsulfonylanilino)acetyl]amino]-N-ethylpropanamide?
The canonical SMILES for 2-[(3-bromophenyl)methyl-[2-(4-chloro-2-methyl-N-methylsulfonylanilino)acetyl]amino]-N-ethylpropanamide is CCNC(=O)C(C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc(Cl)cc1C)S(C)(=O)=O.
What is the InChIKey of 2-[(3-bromophenyl)methyl-[2-(4-chloro-2-methyl-N-methylsulfonylanilino)acetyl]amino]-N-ethylpropanamide?
The InChIKey is GNAGRQIAJSTEKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27BrClN3O4S/c1-5-25-22(29)16(3)26(13-17-7-6-8-18(23)12-17)21(28)14-27(32(4,30)31)20-10-9-19(24)11-15(20)2/h6-12,16H,5,13-14H2,1-4H3,(H,25,29).
What are the key properties of 2-[(3-bromophenyl)methyl-[2-(4-chloro-2-methyl-N-methylsulfonylanilino)acetyl]amino]-N-ethylpropanamide?
2-[(3-bromophenyl)methyl-[2-(4-chloro-2-methyl-N-methylsulfonylanilino)acetyl]amino]-N-ethylpropanamide has a molecular weight of 544.90 g/mol, XLogP of 3.73, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromophenyl)methyl-[2-(4-chloro-2-methyl-N-methylsulfonylanilino)acetyl]amino]-N-ethylpropanamide is sourced from PubChem (CID 132626084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).