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

C35H36Cl2FN3O4S — CID 133193955

IUPACN-tert-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)N(Cc2c(Cl)cccc2Cl)C(Cc2ccccc2)C(=O)NC(C)(C)C)c2ccc(F)cc2)cc1
InChIInChI=1S/C35H36Cl2FN3O4S/c1-24-13-19-28(20-14-24)46(44,45)41(27-17-15-26(38)16-18-27)23-33(42)40(22-29-30(36)11-8-12-31(29)37)32(34(43)39-35(2,3)4)21-25-9-6-5-7-10-25/h5-20,32H,21-23H2,1-4H3,(H,39,43)
InChIKeyUGAGGJKSELENKZ-UHFFFAOYSA-N
MW684.66 g/mol
LogP7.19
Rot. Bonds11

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

N-tert-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide (PubChem CID 133193955) has the molecular formula C35H36Cl2FN3O4S and a molecular weight of 684.66 g/mol. Its IUPAC name is N-tert-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound NameN-tert-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide
PubChem CID133193955
Molecular FormulaC35H36Cl2FN3O4S
Molecular Weight684.66 g/mol
Exact Mass683.18
IUPAC NameN-tert-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)N(Cc2c(Cl)cccc2Cl)C(Cc2ccccc2)C(=O)NC(C)(C)C)c2ccc(F)cc2)cc1
InChIInChI=1S/C35H36Cl2FN3O4S/c1-24-13-19-28(20-14-24)46(44,45)41(27-17-15-26(38)16-18-27)23-33(42)40(22-29-30(36)11-8-12-31(29)37)32(34(43)39-35(2,3)4)21-25-9-6-5-7-10-25/h5-20,32H,21-23H2,1-4H3,(H,39,43)
InChIKeyUGAGGJKSELENKZ-UHFFFAOYSA-N
XLogP7.19
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.66
LogP ≤ 57.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 133147839
(2R)-2-[[2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide
CID 125094359
(2R)-N-tert-butyl-2-[(3-chlorophenyl)methyl-[2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 125092935
N-tert-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 133193936
(2R)-N-tert-butyl-2-[[2-(N-(4-fluorophenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 125110260
N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-(N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 133147949
(2R)-N-tert-butyl-2-[[2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 125094802
(2R)-N-tert-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-3-phenylpropanamide
CID 125086633
(2R)-2-[[2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide
CID 125092513
2-[benzyl-[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-tert-butyl-3-phenylpropanamide
CID 133146496
N-tert-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(2,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 133193934
(2R)-N-tert-butyl-2-[[2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenylpropanamide
CID 125089145

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide?
The IUPAC name of N-tert-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide (CID 133193955) is N-tert-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide.
What is the SMILES notation for N-tert-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide?
The canonical SMILES for N-tert-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide is Cc1ccc(S(=O)(=O)N(CC(=O)N(Cc2c(Cl)cccc2Cl)C(Cc2ccccc2)C(=O)NC(C)(C)C)c2ccc(F)cc2)cc1.
What is the InChIKey of N-tert-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide?
The InChIKey is UGAGGJKSELENKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36Cl2FN3O4S/c1-24-13-19-28(20-14-24)46(44,45)41(27-17-15-26(38)16-18-27)23-33(42)40(22-29-30(36)11-8-12-31(29)37)32(34(43)39-35(2,3)4)21-25-9-6-5-7-10-25/h5-20,32H,21-23H2,1-4H3,(H,39,43).
What are the key properties of N-tert-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide?
N-tert-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide has a molecular weight of 684.66 g/mol, XLogP of 7.19, 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-[(2,6-dichlorophenyl)methyl-[2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 133193955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).