2-[[2-(4-tert-butyl-N-methylsulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide

C30H35Cl2N3O4S — CID 132636429

IUPAC2-[[2-(4-tert-butyl-N-methylsulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide
SMILESCNC(=O)C(Cc1ccccc1)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccc(C(C)(C)C)cc1)S(C)(=O)=O
InChIInChI=1S/C30H35Cl2N3O4S/c1-30(2,3)22-14-16-23(17-15-22)35(40(5,38)39)20-28(36)34(19-24-25(31)12-9-13-26(24)32)27(29(37)33-4)18-21-10-7-6-8-11-21/h6-17,27H,18-20H2,1-5H3,(H,33,37)
InChIKeyMCAIPIZPTIZCNA-UHFFFAOYSA-N
MW604.60 g/mol
LogP5.44
Rot. Bonds10

About 2-[[2-(4-tert-butyl-N-methylsulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide

2-[[2-(4-tert-butyl-N-methylsulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide (PubChem CID 132636429) has the molecular formula C30H35Cl2N3O4S and a molecular weight of 604.60 g/mol. Its IUPAC name is 2-[[2-(4-tert-butyl-N-methylsulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide.

Molecular Properties

Compound Name2-[[2-(4-tert-butyl-N-methylsulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide
PubChem CID132636429
Molecular FormulaC30H35Cl2N3O4S
Molecular Weight604.60 g/mol
Exact Mass603.17
IUPAC Name2-[[2-(4-tert-butyl-N-methylsulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide
SMILESCNC(=O)C(Cc1ccccc1)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccc(C(C)(C)C)cc1)S(C)(=O)=O
InChIInChI=1S/C30H35Cl2N3O4S/c1-30(2,3)22-14-16-23(17-15-22)35(40(5,38)39)20-28(36)34(19-24-25(31)12-9-13-26(24)32)27(29(37)33-4)18-21-10-7-6-8-11-21/h6-17,27H,18-20H2,1-5H3,(H,33,37)
InChIKeyMCAIPIZPTIZCNA-UHFFFAOYSA-N
XLogP5.44
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.60
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[benzyl-[2-(4-tert-butyl-N-methylsulfonylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide
CID 132624519
(2S)-N-butyl-2-[[2-(4-tert-butyl-N-methylsulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenylpropanamide
CID 100703331
(2R)-2-[(2,6-dichlorophenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100541749
2-[(2,6-dichlorophenyl)methyl-[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]-N-ethyl-3-phenylpropanamide
CID 132631378
2-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 132639902
(2S)-2-[[2-(4-chloro-N-methylsulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100541962
2-[(2,6-dichlorophenyl)methyl-[2-(4-iodo-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133154008
2-[[2-[N-(benzenesulfonyl)-4-bromoanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 132646551
2-[(2,6-dichlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]amino]-N-methyl-3-phenylpropanamide
CID 132634604
(2S)-2-[(2,6-dichlorophenyl)methyl-[2-(4-ethyl-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100542751
2-[[2-(4-bromo-N-methylsulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide
CID 133200666
(2S)-N-butyl-2-[[2-(4-chloro-N-methylsulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenylpropanamide
CID 100700767

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-tert-butyl-N-methylsulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide?
The IUPAC name of 2-[[2-(4-tert-butyl-N-methylsulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide (CID 132636429) is 2-[[2-(4-tert-butyl-N-methylsulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide.
What is the SMILES notation for 2-[[2-(4-tert-butyl-N-methylsulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide?
The canonical SMILES for 2-[[2-(4-tert-butyl-N-methylsulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide is CNC(=O)C(Cc1ccccc1)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccc(C(C)(C)C)cc1)S(C)(=O)=O.
What is the InChIKey of 2-[[2-(4-tert-butyl-N-methylsulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide?
The InChIKey is MCAIPIZPTIZCNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35Cl2N3O4S/c1-30(2,3)22-14-16-23(17-15-22)35(40(5,38)39)20-28(36)34(19-24-25(31)12-9-13-26(24)32)27(29(37)33-4)18-21-10-7-6-8-11-21/h6-17,27H,18-20H2,1-5H3,(H,33,37).
What are the key properties of 2-[[2-(4-tert-butyl-N-methylsulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide?
2-[[2-(4-tert-butyl-N-methylsulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide has a molecular weight of 604.60 g/mol, XLogP of 5.44, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-tert-butyl-N-methylsulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide is sourced from PubChem (CID 132636429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).