N-[2-[(2-chlorophenyl)methylamino]-2-oxo-1-phenylethyl]-3-[4-(cyclopropylsulfamoyl)phenyl]-N-[(4-methoxyphenyl)methyl]propanamide

C35H36ClN3O5S — CID 133238601

IUPACN-[2-[(2-chlorophenyl)methylamino]-2-oxo-1-phenylethyl]-3-[4-(cyclopropylsulfamoyl)phenyl]-N-[(4-methoxyphenyl)methyl]propanamide
SMILESCOc1ccc(CN(C(=O)CCc2ccc(S(=O)(=O)NC3CC3)cc2)C(C(=O)NCc2ccccc2Cl)c2ccccc2)cc1
InChIInChI=1S/C35H36ClN3O5S/c1-44-30-18-11-26(12-19-30)24-39(33(40)22-15-25-13-20-31(21-14-25)45(42,43)38-29-16-17-29)34(27-7-3-2-4-8-27)35(41)37-23-28-9-5-6-10-32(28)36/h2-14,18-21,29,34,38H,15-17,22-24H2,1H3,(H,37,41)
InChIKeyASVUQFIADBAAQX-UHFFFAOYSA-N
MW646.21 g/mol
LogP5.81
Rot. Bonds14

About N-[2-[(2-chlorophenyl)methylamino]-2-oxo-1-phenylethyl]-3-[4-(cyclopropylsulfamoyl)phenyl]-N-[(4-methoxyphenyl)methyl]propanamide

N-[2-[(2-chlorophenyl)methylamino]-2-oxo-1-phenylethyl]-3-[4-(cyclopropylsulfamoyl)phenyl]-N-[(4-methoxyphenyl)methyl]propanamide (PubChem CID 133238601) has the molecular formula C35H36ClN3O5S and a molecular weight of 646.21 g/mol. Its IUPAC name is N-[2-[(2-chlorophenyl)methylamino]-2-oxo-1-phenylethyl]-3-[4-(cyclopropylsulfamoyl)phenyl]-N-[(4-methoxyphenyl)methyl]propanamide.

Molecular Properties

Compound NameN-[2-[(2-chlorophenyl)methylamino]-2-oxo-1-phenylethyl]-3-[4-(cyclopropylsulfamoyl)phenyl]-N-[(4-methoxyphenyl)methyl]propanamide
PubChem CID133238601
Molecular FormulaC35H36ClN3O5S
Molecular Weight646.21 g/mol
Exact Mass645.21
IUPAC NameN-[2-[(2-chlorophenyl)methylamino]-2-oxo-1-phenylethyl]-3-[4-(cyclopropylsulfamoyl)phenyl]-N-[(4-methoxyphenyl)methyl]propanamide
SMILESCOc1ccc(CN(C(=O)CCc2ccc(S(=O)(=O)NC3CC3)cc2)C(C(=O)NCc2ccccc2Cl)c2ccccc2)cc1
InChIInChI=1S/C35H36ClN3O5S/c1-44-30-18-11-26(12-19-30)24-39(33(40)22-15-25-13-20-31(21-14-25)45(42,43)38-29-16-17-29)34(27-7-3-2-4-8-27)35(41)37-23-28-9-5-6-10-32(28)36/h2-14,18-21,29,34,38H,15-17,22-24H2,1H3,(H,37,41)
InChIKeyASVUQFIADBAAQX-UHFFFAOYSA-N
XLogP5.81
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.21
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[4-(cyclopropylsulfamoyl)phenyl]-N-[(4-methoxyphenyl)methyl]-N-[2-[(2-methoxyphenyl)methylamino]-2-oxo-1-phenylethyl]propanamide
CID 133238619
N-benzyl-3-[4-(cyclopropylsulfamoyl)phenyl]-N-[2-(2-hydroxyethylamino)-2-oxo-1-phenylethyl]propanamide
CID 133236966
3-[4-(cyclopropylsulfamoyl)phenyl]-N-[(4-fluorophenyl)methyl]-N-[2-oxo-1-phenyl-2-(pyridin-4-ylmethylamino)ethyl]propanamide
CID 133238067
2-[3-[4-(cyclopropylsulfamoyl)phenyl]propanoyl-[(4-methoxyphenyl)methyl]amino]-N-methylpropanamide
CID 133213419
N-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxo-1-phenylethyl]-3-[4-(cyclopropylsulfamoyl)phenyl]-N-[(4-fluorophenyl)methyl]propanamide
CID 133238068
2-[3-[4-(cyclopropylsulfamoyl)phenyl]propanoyl-[(4-fluorophenyl)methyl]amino]-N-[(2-methoxyphenyl)methyl]-3-phenylpropanamide
CID 133214992
N-[(4-chlorophenyl)methyl]-3-[4-(ethylsulfamoyl)phenyl]-N-[2-[(2-methoxyphenyl)methylamino]-2-oxo-1-phenylethyl]propanamide
CID 133237390
2-[3-[4-(cyclopropylsulfamoyl)phenyl]propanoyl-[(4-methoxyphenyl)methyl]amino]-3-phenyl-N-(3-propan-2-yloxypropyl)propanamide
CID 133236453
2-[benzyl-[3-[4-(cyclopropylsulfamoyl)phenyl]propanoyl]amino]-N-[(4-chlorophenyl)methyl]-3-phenylpropanamide
CID 133213949
N-[(4-methoxyphenyl)methyl]-N-[2-oxo-2-(pentylamino)-1-phenylethyl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 133238523
2-[(4-chlorophenyl)methyl-[3-[4-(cyclopropylsulfamoyl)phenyl]propanoyl]amino]-N-[(4-methylphenyl)methyl]-3-phenylpropanamide
CID 133214457
2-[[2-(4-chlorophenyl)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-[(2,4-dichlorophenyl)methyl]-2-phenylacetamide
CID 133238852

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2-chlorophenyl)methylamino]-2-oxo-1-phenylethyl]-3-[4-(cyclopropylsulfamoyl)phenyl]-N-[(4-methoxyphenyl)methyl]propanamide?
The IUPAC name of N-[2-[(2-chlorophenyl)methylamino]-2-oxo-1-phenylethyl]-3-[4-(cyclopropylsulfamoyl)phenyl]-N-[(4-methoxyphenyl)methyl]propanamide (CID 133238601) is N-[2-[(2-chlorophenyl)methylamino]-2-oxo-1-phenylethyl]-3-[4-(cyclopropylsulfamoyl)phenyl]-N-[(4-methoxyphenyl)methyl]propanamide.
What is the SMILES notation for N-[2-[(2-chlorophenyl)methylamino]-2-oxo-1-phenylethyl]-3-[4-(cyclopropylsulfamoyl)phenyl]-N-[(4-methoxyphenyl)methyl]propanamide?
The canonical SMILES for N-[2-[(2-chlorophenyl)methylamino]-2-oxo-1-phenylethyl]-3-[4-(cyclopropylsulfamoyl)phenyl]-N-[(4-methoxyphenyl)methyl]propanamide is COc1ccc(CN(C(=O)CCc2ccc(S(=O)(=O)NC3CC3)cc2)C(C(=O)NCc2ccccc2Cl)c2ccccc2)cc1.
What is the InChIKey of N-[2-[(2-chlorophenyl)methylamino]-2-oxo-1-phenylethyl]-3-[4-(cyclopropylsulfamoyl)phenyl]-N-[(4-methoxyphenyl)methyl]propanamide?
The InChIKey is ASVUQFIADBAAQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36ClN3O5S/c1-44-30-18-11-26(12-19-30)24-39(33(40)22-15-25-13-20-31(21-14-25)45(42,43)38-29-16-17-29)34(27-7-3-2-4-8-27)35(41)37-23-28-9-5-6-10-32(28)36/h2-14,18-21,29,34,38H,15-17,22-24H2,1H3,(H,37,41).
What are the key properties of N-[2-[(2-chlorophenyl)methylamino]-2-oxo-1-phenylethyl]-3-[4-(cyclopropylsulfamoyl)phenyl]-N-[(4-methoxyphenyl)methyl]propanamide?
N-[2-[(2-chlorophenyl)methylamino]-2-oxo-1-phenylethyl]-3-[4-(cyclopropylsulfamoyl)phenyl]-N-[(4-methoxyphenyl)methyl]propanamide has a molecular weight of 646.21 g/mol, XLogP of 5.81, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2-chlorophenyl)methylamino]-2-oxo-1-phenylethyl]-3-[4-(cyclopropylsulfamoyl)phenyl]-N-[(4-methoxyphenyl)methyl]propanamide is sourced from PubChem (CID 133238601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).