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

C20H22BrCl2N3O4S — CID 100651062

IUPAC(2S)-2-[(4-bromophenyl)methyl-[2-(2,4-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-methylpropanamide
SMILESCNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc(Cl)cc1Cl)S(C)(=O)=O
InChIInChI=1S/C20H22BrCl2N3O4S/c1-13(20(28)24-2)25(11-14-4-6-15(21)7-5-14)19(27)12-26(31(3,29)30)18-9-8-16(22)10-17(18)23/h4-10,13H,11-12H2,1-3H3,(H,24,28)/t13-/m0/s1
InChIKeyGOWPVLFSWYNGRJ-ZDUSSCGKSA-N
MW551.29 g/mol
LogP3.69
Rot. Bonds8

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

(2S)-2-[(4-bromophenyl)methyl-[2-(2,4-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-methylpropanamide (PubChem CID 100651062) has the molecular formula C20H22BrCl2N3O4S and a molecular weight of 551.29 g/mol. Its IUPAC name is (2S)-2-[(4-bromophenyl)methyl-[2-(2,4-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-methylpropanamide.

Molecular Properties

Compound Name(2S)-2-[(4-bromophenyl)methyl-[2-(2,4-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-methylpropanamide
PubChem CID100651062
Molecular FormulaC20H22BrCl2N3O4S
Molecular Weight551.29 g/mol
Exact Mass548.99
IUPAC Name(2S)-2-[(4-bromophenyl)methyl-[2-(2,4-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-methylpropanamide
SMILESCNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc(Cl)cc1Cl)S(C)(=O)=O
InChIInChI=1S/C20H22BrCl2N3O4S/c1-13(20(28)24-2)25(11-14-4-6-15(21)7-5-14)19(27)12-26(31(3,29)30)18-9-8-16(22)10-17(18)23/h4-10,13H,11-12H2,1-3H3,(H,24,28)/t13-/m0/s1
InChIKeyGOWPVLFSWYNGRJ-ZDUSSCGKSA-N
XLogP3.69
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.29
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[(4-bromophenyl)methyl-[2-(2,5-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-methylpropanamide
CID 100650377
2-[[2-(2,4-dichloro-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-methylpropanamide
CID 132677733
(2S)-2-[(4-bromophenyl)methyl-[2-(4-chloro-N-methylsulfonylanilino)acetyl]amino]-N-methylpropanamide
CID 100648912
(2S)-2-[(4-bromophenyl)methyl-[2-(2,4-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 100568580
2-[(4-bromophenyl)methyl-[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-methylpropanamide
CID 132626397
(2S)-2-[(4-bromophenyl)methyl-[2-(2,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-methylpropanamide
CID 100648670
(2S)-2-[(4-bromophenyl)methyl-[2-(2,5-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-butylpropanamide
CID 100575833
N-[(4-bromophenyl)methyl]-4-(2,5-dichloro-N-methylsulfonylanilino)-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]butanamide
CID 100652210
2-[(4-bromophenyl)methyl-[2-(2-methyl-N-methylsulfonylanilino)acetyl]amino]-N-methylpropanamide
CID 132618843
2-[(4-chlorophenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]-N-methylpropanamide
CID 132944764
2-[[2-(4-bromo-N-methylsulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-methylpropanamide
CID 132621647
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(2,4-dichloro-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]propanamide
CID 125104924

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-bromophenyl)methyl-[2-(2,4-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-methylpropanamide?
The IUPAC name of (2S)-2-[(4-bromophenyl)methyl-[2-(2,4-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-methylpropanamide (CID 100651062) is (2S)-2-[(4-bromophenyl)methyl-[2-(2,4-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-methylpropanamide.
What is the SMILES notation for (2S)-2-[(4-bromophenyl)methyl-[2-(2,4-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-methylpropanamide?
The canonical SMILES for (2S)-2-[(4-bromophenyl)methyl-[2-(2,4-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-methylpropanamide is CNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc(Cl)cc1Cl)S(C)(=O)=O.
What is the InChIKey of (2S)-2-[(4-bromophenyl)methyl-[2-(2,4-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-methylpropanamide?
The InChIKey is GOWPVLFSWYNGRJ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H22BrCl2N3O4S/c1-13(20(28)24-2)25(11-14-4-6-15(21)7-5-14)19(27)12-26(31(3,29)30)18-9-8-16(22)10-17(18)23/h4-10,13H,11-12H2,1-3H3,(H,24,28)/t13-/m0/s1.
What are the key properties of (2S)-2-[(4-bromophenyl)methyl-[2-(2,4-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-methylpropanamide?
(2S)-2-[(4-bromophenyl)methyl-[2-(2,4-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-methylpropanamide has a molecular weight of 551.29 g/mol, XLogP of 3.69, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-bromophenyl)methyl-[2-(2,4-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-methylpropanamide is sourced from PubChem (CID 100651062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).