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

C20H23BrClN3O4S — CID 100648912

IUPAC(2S)-2-[(4-bromophenyl)methyl-[2-(4-chloro-N-methylsulfonylanilino)acetyl]amino]-N-methylpropanamide
SMILESCNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O
InChIInChI=1S/C20H23BrClN3O4S/c1-14(20(27)23-2)24(12-15-4-6-16(21)7-5-15)19(26)13-25(30(3,28)29)18-10-8-17(22)9-11-18/h4-11,14H,12-13H2,1-3H3,(H,23,27)/t14-/m0/s1
InChIKeySCNMJMRBFOHMBA-AWEZNQCLSA-N
MW516.85 g/mol
LogP3.03
Rot. Bonds8

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

(2S)-2-[(4-bromophenyl)methyl-[2-(4-chloro-N-methylsulfonylanilino)acetyl]amino]-N-methylpropanamide (PubChem CID 100648912) has the molecular formula C20H23BrClN3O4S and a molecular weight of 516.85 g/mol. Its IUPAC name is (2S)-2-[(4-bromophenyl)methyl-[2-(4-chloro-N-methylsulfonylanilino)acetyl]amino]-N-methylpropanamide.

Molecular Properties

Compound Name(2S)-2-[(4-bromophenyl)methyl-[2-(4-chloro-N-methylsulfonylanilino)acetyl]amino]-N-methylpropanamide
PubChem CID100648912
Molecular FormulaC20H23BrClN3O4S
Molecular Weight516.85 g/mol
Exact Mass515.03
IUPAC Name(2S)-2-[(4-bromophenyl)methyl-[2-(4-chloro-N-methylsulfonylanilino)acetyl]amino]-N-methylpropanamide
SMILESCNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O
InChIInChI=1S/C20H23BrClN3O4S/c1-14(20(27)23-2)24(12-15-4-6-16(21)7-5-15)19(26)13-25(30(3,28)29)18-10-8-17(22)9-11-18/h4-11,14H,12-13H2,1-3H3,(H,23,27)/t14-/m0/s1
InChIKeySCNMJMRBFOHMBA-AWEZNQCLSA-N
XLogP3.03
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.85
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[(4-bromophenyl)methyl-[2-(2,4-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-methylpropanamide
CID 100651062
2-[[2-(4-bromo-N-methylsulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-methylpropanamide
CID 132621647
(2S)-2-[(4-bromophenyl)methyl-[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]amino]-N-methylpropanamide
CID 100649068
(2R)-2-[(4-bromophenyl)methyl-[2-(4-chloro-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 100567413
(2S)-2-[(4-bromophenyl)methyl-[2-(2,5-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-methylpropanamide
CID 100650377
2-[(4-bromophenyl)methyl-[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-methylpropanamide
CID 132620688
2-[[2-(4-chloro-N-methylsulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-methylpropanamide
CID 132615668
2-[(4-bromophenyl)methyl-[2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-methylpropanamide
CID 132637155
2-[(4-bromophenyl)methyl-[2-(N-methylsulfonyl-4-propan-2-ylanilino)acetyl]amino]-N-propan-2-ylpropanamide
CID 133194897
2-[(4-bromophenyl)methyl-[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-methylpropanamide
CID 132625674
(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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-bromophenyl)methyl-[2-(4-chloro-N-methylsulfonylanilino)acetyl]amino]-N-methylpropanamide?
The IUPAC name of (2S)-2-[(4-bromophenyl)methyl-[2-(4-chloro-N-methylsulfonylanilino)acetyl]amino]-N-methylpropanamide (CID 100648912) is (2S)-2-[(4-bromophenyl)methyl-[2-(4-chloro-N-methylsulfonylanilino)acetyl]amino]-N-methylpropanamide.
What is the SMILES notation for (2S)-2-[(4-bromophenyl)methyl-[2-(4-chloro-N-methylsulfonylanilino)acetyl]amino]-N-methylpropanamide?
The canonical SMILES for (2S)-2-[(4-bromophenyl)methyl-[2-(4-chloro-N-methylsulfonylanilino)acetyl]amino]-N-methylpropanamide is CNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O.
What is the InChIKey of (2S)-2-[(4-bromophenyl)methyl-[2-(4-chloro-N-methylsulfonylanilino)acetyl]amino]-N-methylpropanamide?
The InChIKey is SCNMJMRBFOHMBA-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H23BrClN3O4S/c1-14(20(27)23-2)24(12-15-4-6-16(21)7-5-15)19(26)13-25(30(3,28)29)18-10-8-17(22)9-11-18/h4-11,14H,12-13H2,1-3H3,(H,23,27)/t14-/m0/s1.
What are the key properties of (2S)-2-[(4-bromophenyl)methyl-[2-(4-chloro-N-methylsulfonylanilino)acetyl]amino]-N-methylpropanamide?
(2S)-2-[(4-bromophenyl)methyl-[2-(4-chloro-N-methylsulfonylanilino)acetyl]amino]-N-methylpropanamide has a molecular weight of 516.85 g/mol, XLogP of 3.03, 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-(4-chloro-N-methylsulfonylanilino)acetyl]amino]-N-methylpropanamide is sourced from PubChem (CID 100648912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).