2-[[2-(N-(4-chlorophenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide

C31H29ClFN3O4S — CID 132634506

IUPAC2-[[2-(N-(4-chlorophenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide
SMILESCNC(=O)C(Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C31H29ClFN3O4S/c1-34-31(38)29(20-23-8-4-2-5-9-23)35(21-24-12-16-26(33)17-13-24)30(37)22-36(27-10-6-3-7-11-27)41(39,40)28-18-14-25(32)15-19-28/h2-19,29H,20-22H2,1H3,(H,34,38)
InChIKeyOJSSKZCXXQCFOI-UHFFFAOYSA-N
MW594.11 g/mol
LogP5.06
Rot. Bonds11

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

2-[[2-(N-(4-chlorophenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide (PubChem CID 132634506) has the molecular formula C31H29ClFN3O4S and a molecular weight of 594.11 g/mol. Its IUPAC name is 2-[[2-(N-(4-chlorophenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide.

Molecular Properties

Compound Name2-[[2-(N-(4-chlorophenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide
PubChem CID132634506
Molecular FormulaC31H29ClFN3O4S
Molecular Weight594.11 g/mol
Exact Mass593.16
IUPAC Name2-[[2-(N-(4-chlorophenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide
SMILESCNC(=O)C(Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C31H29ClFN3O4S/c1-34-31(38)29(20-23-8-4-2-5-9-23)35(21-24-12-16-26(33)17-13-24)30(37)22-36(27-10-6-3-7-11-27)41(39,40)28-18-14-25(32)15-19-28/h2-19,29H,20-22H2,1H3,(H,34,38)
InChIKeyOJSSKZCXXQCFOI-UHFFFAOYSA-N
XLogP5.06
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.11
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[[2-(N-(4-chlorophenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 100687251
2-[[2-(N-(4-fluorophenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 132630795
(2S)-2-[[2-(N-(4-fluorophenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 100688006
(2R)-2-[(4-chlorophenyl)methyl-[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide
CID 125051301
2-[[2-(N-(4-chlorophenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133172726
(2S)-N-butyl-2-[(4-chlorophenyl)methyl-[2-(N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 100637443
2-[[2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 132633935
(2R)-2-[[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 100684801
2-[(4-chlorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide
CID 132636703
2-[(2,4-dichlorophenyl)methyl-[2-(N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide
CID 132640448
2-[[2-[N-(benzenesulfonyl)-4-chloroanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide
CID 132639550
2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 132635870

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(N-(4-chlorophenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide?
The IUPAC name of 2-[[2-(N-(4-chlorophenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide (CID 132634506) is 2-[[2-(N-(4-chlorophenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide.
What is the SMILES notation for 2-[[2-(N-(4-chlorophenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide?
The canonical SMILES for 2-[[2-(N-(4-chlorophenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide is CNC(=O)C(Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 2-[[2-(N-(4-chlorophenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide?
The InChIKey is OJSSKZCXXQCFOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29ClFN3O4S/c1-34-31(38)29(20-23-8-4-2-5-9-23)35(21-24-12-16-26(33)17-13-24)30(37)22-36(27-10-6-3-7-11-27)41(39,40)28-18-14-25(32)15-19-28/h2-19,29H,20-22H2,1H3,(H,34,38).
What are the key properties of 2-[[2-(N-(4-chlorophenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide?
2-[[2-(N-(4-chlorophenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide has a molecular weight of 594.11 g/mol, XLogP of 5.06, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(N-(4-chlorophenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide is sourced from PubChem (CID 132634506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).