N-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxo-1-phenylethyl]-3-[4-(cyclopropylsulfamoyl)phenyl]-N-[(4-fluorophenyl)methyl]propanamide

C35H34FN3O6S — CID 133238068

About N-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxo-1-phenylethyl]-3-[4-(cyclopropylsulfamoyl)phenyl]-N-[(4-fluorophenyl)methyl]propanamide

N-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxo-1-phenylethyl]-3-[4-(cyclopropylsulfamoyl)phenyl]-N-[(4-fluorophenyl)methyl]propanamide (PubChem CID 133238068) has the molecular formula C35H34FN3O6S and a molecular weight of 643.74 g/mol. Its IUPAC name is N-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxo-1-phenylethyl]-3-[4-(cyclopropylsulfamoyl)phenyl]-N-[(4-fluorophenyl)methyl]propanamide.

Molecular Properties

• Compound Name: N-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxo-1-phenylethyl]-3-[4-(cyclopropylsulfamoyl)phenyl]-N-[(4-fluorophenyl)methyl]propanamide
• PubChem CID: 133238068
• Molecular Formula: C35H34FN3O6S
• Molecular Weight: 643.74 g/mol
• Exact Mass: 643.22
• IUPAC Name: N-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxo-1-phenylethyl]-3-[4-(cyclopropylsulfamoyl)phenyl]-N-[(4-fluorophenyl)methyl]propanamide
• SMILES: O=C(NCc1ccc2c(c1)OCO2)C(c1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCc1ccc(S(=O)(=O)NC2CC2)cc1
• InChI: InChI=1S/C35H34FN3O6S/c36-28-12-6-25(7-13-28)22-39(33(40)19-11-24-8-16-30(17-9-24)46(42,43)38-29-14-15-29)34(27-4-2-1-3-5-27)35(41)37-21-26-10-18-31-32(20-26)45-23-44-31/h1-10,12-13,16-18,20,29,34,38H,11,14-15,19,21-23H2,(H,37,41)
• InChIKey: HXMISNPDMMKQBW-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 114.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.74
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxo-1-phenylethyl]-3-[4-(cyclopropylsulfamoyl)phenyl]-N-[(4-fluorophenyl)methyl]propanamide?

The IUPAC name of N-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxo-1-phenylethyl]-3-[4-(cyclopropylsulfamoyl)phenyl]-N-[(4-fluorophenyl)methyl]propanamide (CID 133238068) is N-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxo-1-phenylethyl]-3-[4-(cyclopropylsulfamoyl)phenyl]-N-[(4-fluorophenyl)methyl]propanamide.

What is the SMILES notation for N-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxo-1-phenylethyl]-3-[4-(cyclopropylsulfamoyl)phenyl]-N-[(4-fluorophenyl)methyl]propanamide?

The canonical SMILES for N-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxo-1-phenylethyl]-3-[4-(cyclopropylsulfamoyl)phenyl]-N-[(4-fluorophenyl)methyl]propanamide is O=C(NCc1ccc2c(c1)OCO2)C(c1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCc1ccc(S(=O)(=O)NC2CC2)cc1.

What is the InChIKey of N-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxo-1-phenylethyl]-3-[4-(cyclopropylsulfamoyl)phenyl]-N-[(4-fluorophenyl)methyl]propanamide?

The InChIKey is HXMISNPDMMKQBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34FN3O6S/c36-28-12-6-25(7-13-28)22-39(33(40)19-11-24-8-16-30(17-9-24)46(42,43)38-29-14-15-29)34(27-4-2-1-3-5-27)35(41)37-21-26-10-18-31-32(20-26)45-23-44-31/h1-10,12-13,16-18,20,29,34,38H,11,14-15,19,21-23H2,(H,37,41).

What are the key properties of N-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxo-1-phenylethyl]-3-[4-(cyclopropylsulfamoyl)phenyl]-N-[(4-fluorophenyl)methyl]propanamide?

N-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxo-1-phenylethyl]-3-[4-(cyclopropylsulfamoyl)phenyl]-N-[(4-fluorophenyl)methyl]propanamide has a molecular weight of 643.74 g/mol, XLogP of 5.01, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxo-1-phenylethyl]-3-[4-(cyclopropylsulfamoyl)phenyl]-N-[(4-fluorophenyl)methyl]propanamide is sourced from PubChem (CID 133238068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).