2-[[2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-ethyl-3-phenylpropanamide

C34H35ClFN3O4S — CID 132641671

IUPAC2-[[2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-ethyl-3-phenylpropanamide
SMILESCCNC(=O)C(Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(c1ccc(C)c(Cl)c1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C34H35ClFN3O4S/c1-4-37-34(41)32(20-26-10-6-5-7-11-26)38(22-27-12-8-9-13-31(27)36)33(40)23-39(28-17-16-25(3)30(35)21-28)44(42,43)29-18-14-24(2)15-19-29/h5-19,21,32H,4,20,22-23H2,1-3H3,(H,37,41)
InChIKeyUHPNWZYAMUSWDG-UHFFFAOYSA-N
MW636.19 g/mol
LogP6.07
Rot. Bonds12

About 2-[[2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-ethyl-3-phenylpropanamide

2-[[2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-ethyl-3-phenylpropanamide (PubChem CID 132641671) has the molecular formula C34H35ClFN3O4S and a molecular weight of 636.19 g/mol. Its IUPAC name is 2-[[2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-ethyl-3-phenylpropanamide.

Molecular Properties

Compound Name2-[[2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-ethyl-3-phenylpropanamide
PubChem CID132641671
Molecular FormulaC34H35ClFN3O4S
Molecular Weight636.19 g/mol
Exact Mass635.20
IUPAC Name2-[[2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-ethyl-3-phenylpropanamide
SMILESCCNC(=O)C(Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(c1ccc(C)c(Cl)c1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C34H35ClFN3O4S/c1-4-37-34(41)32(20-26-10-6-5-7-11-26)38(22-27-12-8-9-13-31(27)36)33(40)23-39(28-17-16-25(3)30(35)21-28)44(42,43)29-18-14-24(2)15-19-29/h5-19,21,32H,4,20,22-23H2,1-3H3,(H,37,41)
InChIKeyUHPNWZYAMUSWDG-UHFFFAOYSA-N
XLogP6.07
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.19
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[[2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100508417
2-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-ethyl-3-phenylpropanamide
CID 132633294
2-[[2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-ethyl-3-phenylpropanamide
CID 132646454
2-[(4-bromophenyl)methyl-[2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-ethyl-3-phenylpropanamide
CID 132646928
N-ethyl-2-[(2-fluorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]amino]-3-phenylpropanamide
CID 132640584
2-[[2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenyl-N-propylpropanamide
CID 132642879
(2R)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 125067926
2-[[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide
CID 132641692
2-[benzyl-[2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-butyl-3-phenylpropanamide
CID 133152493
(2R)-2-[[2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 125076942
(2R)-N-butyl-2-[[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 100644640
(2S)-2-[[2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 100694143

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-ethyl-3-phenylpropanamide?
The IUPAC name of 2-[[2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-ethyl-3-phenylpropanamide (CID 132641671) is 2-[[2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-ethyl-3-phenylpropanamide.
What is the SMILES notation for 2-[[2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-ethyl-3-phenylpropanamide?
The canonical SMILES for 2-[[2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-ethyl-3-phenylpropanamide is CCNC(=O)C(Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(c1ccc(C)c(Cl)c1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 2-[[2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-ethyl-3-phenylpropanamide?
The InChIKey is UHPNWZYAMUSWDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35ClFN3O4S/c1-4-37-34(41)32(20-26-10-6-5-7-11-26)38(22-27-12-8-9-13-31(27)36)33(40)23-39(28-17-16-25(3)30(35)21-28)44(42,43)29-18-14-24(2)15-19-29/h5-19,21,32H,4,20,22-23H2,1-3H3,(H,37,41).
What are the key properties of 2-[[2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-ethyl-3-phenylpropanamide?
2-[[2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-ethyl-3-phenylpropanamide has a molecular weight of 636.19 g/mol, XLogP of 6.07, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-ethyl-3-phenylpropanamide is sourced from PubChem (CID 132641671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).