N-tert-butyl-2-[[2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-3-phenylpropanamide

C36H39Cl2N3O4S — CID 133260416

IUPACN-tert-butyl-2-[[2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-3-phenylpropanamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(Cl)cc2)C(Cc2ccccc2)C(=O)NC(C)(C)C)c2ccc(Cl)cc2C)cc1
InChIInChI=1S/C36H39Cl2N3O4S/c1-25-11-18-31(19-12-25)46(44,45)41(32-20-17-30(38)21-26(32)2)24-34(42)40(23-28-13-15-29(37)16-14-28)33(35(43)39-36(3,4)5)22-27-9-7-6-8-10-27/h6-21,33H,22-24H2,1-5H3,(H,39,43)
InChIKeyJHEUDTOORRFXHB-UHFFFAOYSA-N
MW680.70 g/mol
LogP7.36
Rot. Bonds11

About N-tert-butyl-2-[[2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-3-phenylpropanamide

N-tert-butyl-2-[[2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-3-phenylpropanamide (PubChem CID 133260416) has the molecular formula C36H39Cl2N3O4S and a molecular weight of 680.70 g/mol. Its IUPAC name is N-tert-butyl-2-[[2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound NameN-tert-butyl-2-[[2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-3-phenylpropanamide
PubChem CID133260416
Molecular FormulaC36H39Cl2N3O4S
Molecular Weight680.70 g/mol
Exact Mass679.20
IUPAC NameN-tert-butyl-2-[[2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-3-phenylpropanamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(Cl)cc2)C(Cc2ccccc2)C(=O)NC(C)(C)C)c2ccc(Cl)cc2C)cc1
InChIInChI=1S/C36H39Cl2N3O4S/c1-25-11-18-31(19-12-25)46(44,45)41(32-20-17-30(38)21-26(32)2)24-34(42)40(23-28-13-15-29(37)16-14-28)33(35(43)39-36(3,4)5)22-27-9-7-6-8-10-27/h6-21,33H,22-24H2,1-5H3,(H,39,43)
InChIKeyJHEUDTOORRFXHB-UHFFFAOYSA-N
XLogP7.36
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.70
LogP ≤ 57.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-tert-butyl-2-[[2-(4-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133147547
(2R)-2-[(3-bromophenyl)methyl-[2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-tert-butyl-3-phenylpropanamide
CID 125082462
N-tert-butyl-2-[[2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 133262994
N-tert-butyl-2-[(4-chlorophenyl)methyl-[2-(2-ethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 133148496
2-[[2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-ethyl-3-phenylpropanamide
CID 132641015
2-[benzyl-[2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide
CID 132636355
N-tert-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 133193257
N-tert-butyl-2-[[2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-3-phenylpropanamide
CID 133148177
2-[benzyl-[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-tert-butyl-3-phenylpropanamide
CID 133146496
2-[[2-[N-(benzenesulfonyl)-4-chloroanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide
CID 133147452
N-tert-butyl-2-[[2-(2,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide
CID 133193789
(2R)-N-tert-butyl-2-[[2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 125080766

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[[2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-3-phenylpropanamide?
The IUPAC name of N-tert-butyl-2-[[2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-3-phenylpropanamide (CID 133260416) is N-tert-butyl-2-[[2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-3-phenylpropanamide.
What is the SMILES notation for N-tert-butyl-2-[[2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-3-phenylpropanamide?
The canonical SMILES for N-tert-butyl-2-[[2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-3-phenylpropanamide is Cc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(Cl)cc2)C(Cc2ccccc2)C(=O)NC(C)(C)C)c2ccc(Cl)cc2C)cc1.
What is the InChIKey of N-tert-butyl-2-[[2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-3-phenylpropanamide?
The InChIKey is JHEUDTOORRFXHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39Cl2N3O4S/c1-25-11-18-31(19-12-25)46(44,45)41(32-20-17-30(38)21-26(32)2)24-34(42)40(23-28-13-15-29(37)16-14-28)33(35(43)39-36(3,4)5)22-27-9-7-6-8-10-27/h6-21,33H,22-24H2,1-5H3,(H,39,43).
What are the key properties of N-tert-butyl-2-[[2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-3-phenylpropanamide?
N-tert-butyl-2-[[2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-3-phenylpropanamide has a molecular weight of 680.70 g/mol, XLogP of 7.36, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[[2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 133260416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).