N-[(4-chlorophenyl)methyl]-2-[[2-[4-[(4-fluorophenyl)sulfamoyl]phenoxy]acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide

C32H31ClFN3O6S — CID 133213275

IUPACN-[(4-chlorophenyl)methyl]-2-[[2-[4-[(4-fluorophenyl)sulfamoyl]phenoxy]acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide
SMILESCOc1ccc(CN(C(=O)COc2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2)C(C)C(=O)NCc2ccc(Cl)cc2)cc1
InChIInChI=1S/C32H31ClFN3O6S/c1-22(32(39)35-19-23-3-7-25(33)8-4-23)37(20-24-5-13-28(42-2)14-6-24)31(38)21-43-29-15-17-30(18-16-29)44(40,41)36-27-11-9-26(34)10-12-27/h3-18,22,36H,19-21H2,1-2H3,(H,35,39)
InChIKeyXRRKEMRSGFVDPJ-UHFFFAOYSA-N
MW640.13 g/mol
LogP5.40
Rot. Bonds13

About N-[(4-chlorophenyl)methyl]-2-[[2-[4-[(4-fluorophenyl)sulfamoyl]phenoxy]acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide

N-[(4-chlorophenyl)methyl]-2-[[2-[4-[(4-fluorophenyl)sulfamoyl]phenoxy]acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide (PubChem CID 133213275) has the molecular formula C32H31ClFN3O6S and a molecular weight of 640.13 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-2-[[2-[4-[(4-fluorophenyl)sulfamoyl]phenoxy]acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-2-[[2-[4-[(4-fluorophenyl)sulfamoyl]phenoxy]acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide
PubChem CID133213275
Molecular FormulaC32H31ClFN3O6S
Molecular Weight640.13 g/mol
Exact Mass639.16
IUPAC NameN-[(4-chlorophenyl)methyl]-2-[[2-[4-[(4-fluorophenyl)sulfamoyl]phenoxy]acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide
SMILESCOc1ccc(CN(C(=O)COc2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2)C(C)C(=O)NCc2ccc(Cl)cc2)cc1
InChIInChI=1S/C32H31ClFN3O6S/c1-22(32(39)35-19-23-3-7-25(33)8-4-23)37(20-24-5-13-28(42-2)14-6-24)31(38)21-43-29-15-17-30(18-16-29)44(40,41)36-27-11-9-26(34)10-12-27/h3-18,22,36H,19-21H2,1-2H3,(H,35,39)
InChIKeyXRRKEMRSGFVDPJ-UHFFFAOYSA-N
XLogP5.40
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.13
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(4-chlorophenyl)methyl-[2-[4-[(4-fluorophenyl)sulfamoyl]phenoxy]acetyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide
CID 133149150
N-[(4-chlorophenyl)methyl]-2-[(4-fluorophenyl)methyl-[2-[4-[(4-fluorophenyl)sulfamoyl]phenoxy]acetyl]amino]-3-phenylpropanamide
CID 133214816
2-[(4-fluorophenyl)methyl-[2-[4-[(4-fluorophenyl)sulfamoyl]phenoxy]acetyl]amino]-N-methylpropanamide
CID 133149636
2-[(4-fluorophenyl)methyl-[2-[4-[(4-fluorophenyl)sulfamoyl]phenoxy]acetyl]amino]-N-(pyridin-2-ylmethyl)propanamide
CID 133149661
2-[(4-chlorophenyl)methyl-[2-[4-[(4-fluorophenyl)sulfamoyl]phenoxy]acetyl]amino]-2-phenyl-N-(pyridin-4-ylmethyl)acetamide
CID 133237349
2-[(4-chlorophenyl)methyl-[2-[4-[(4-fluorophenyl)sulfamoyl]phenoxy]acetyl]amino]-3-phenyl-N-(pyridin-4-ylmethyl)propanamide
CID 133214313
2-[benzyl-[2-[4-[(4-fluorophenyl)sulfamoyl]phenoxy]acetyl]amino]-N-(3-hydroxypropyl)propanamide
CID 133148647
2-[(4-chlorophenyl)methyl-[2-[4-[(4-fluorophenyl)sulfamoyl]phenoxy]acetyl]amino]-N-methyl-2-phenylacetamide
CID 133237322
2-[[2-(4-chlorophenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-N-ethylpropanamide
CID 132659703
2-[[2-[4-[(4-fluorophenyl)sulfamoyl]phenoxy]acetyl]-[(4-methoxyphenyl)methyl]amino]-3-phenyl-N-(pyridin-3-ylmethyl)propanamide
CID 133236284
2-[(4-chlorophenyl)methyl-[2-[4-[(4-fluorophenyl)sulfamoyl]phenoxy]acetyl]amino]-2-phenyl-N-(pyridin-2-ylmethyl)acetamide
CID 133237347
2-[[2-[4-[(4-fluorophenyl)sulfamoyl]phenoxy]acetyl]-[(4-methoxyphenyl)methyl]amino]-3-phenyl-N-(pyridin-2-ylmethyl)propanamide
CID 133236282

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-2-[[2-[4-[(4-fluorophenyl)sulfamoyl]phenoxy]acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-2-[[2-[4-[(4-fluorophenyl)sulfamoyl]phenoxy]acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide (CID 133213275) is N-[(4-chlorophenyl)methyl]-2-[[2-[4-[(4-fluorophenyl)sulfamoyl]phenoxy]acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-2-[[2-[4-[(4-fluorophenyl)sulfamoyl]phenoxy]acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-2-[[2-[4-[(4-fluorophenyl)sulfamoyl]phenoxy]acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide is COc1ccc(CN(C(=O)COc2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2)C(C)C(=O)NCc2ccc(Cl)cc2)cc1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-2-[[2-[4-[(4-fluorophenyl)sulfamoyl]phenoxy]acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide?
The InChIKey is XRRKEMRSGFVDPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31ClFN3O6S/c1-22(32(39)35-19-23-3-7-25(33)8-4-23)37(20-24-5-13-28(42-2)14-6-24)31(38)21-43-29-15-17-30(18-16-29)44(40,41)36-27-11-9-26(34)10-12-27/h3-18,22,36H,19-21H2,1-2H3,(H,35,39).
What are the key properties of N-[(4-chlorophenyl)methyl]-2-[[2-[4-[(4-fluorophenyl)sulfamoyl]phenoxy]acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide?
N-[(4-chlorophenyl)methyl]-2-[[2-[4-[(4-fluorophenyl)sulfamoyl]phenoxy]acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide has a molecular weight of 640.13 g/mol, XLogP of 5.40, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-2-[[2-[4-[(4-fluorophenyl)sulfamoyl]phenoxy]acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide is sourced from PubChem (CID 133213275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).