N-[4-[4-[3-[1-[(4-tert-butylphenyl)methyl]-4-ethyl-5-oxo-1,2,4-triazol-3-yl]propyl]phenyl]phenyl]-4-(4-methoxyphenyl)benzenesulfonamide

C43H46N4O4S — CID 90656430

About N-[4-[4-[3-[1-[(4-tert-butylphenyl)methyl]-4-ethyl-5-oxo-1,2,4-triazol-3-yl]propyl]phenyl]phenyl]-4-(4-methoxyphenyl)benzenesulfonamide

N-[4-[4-[3-[1-[(4-tert-butylphenyl)methyl]-4-ethyl-5-oxo-1,2,4-triazol-3-yl]propyl]phenyl]phenyl]-4-(4-methoxyphenyl)benzenesulfonamide (PubChem CID 90656430) has the molecular formula C43H46N4O4S and a molecular weight of 714.93 g/mol. Its IUPAC name is N-[4-[4-[3-[1-[(4-tert-butylphenyl)methyl]-4-ethyl-5-oxo-1,2,4-triazol-3-yl]propyl]phenyl]phenyl]-4-(4-methoxyphenyl)benzenesulfonamide.

Molecular Properties

• Compound Name: N-[4-[4-[3-[1-[(4-tert-butylphenyl)methyl]-4-ethyl-5-oxo-1,2,4-triazol-3-yl]propyl]phenyl]phenyl]-4-(4-methoxyphenyl)benzenesulfonamide
• PubChem CID: 90656430
• Molecular Formula: C43H46N4O4S
• Molecular Weight: 714.93 g/mol
• Exact Mass: 714.32
• IUPAC Name: N-[4-[4-[3-[1-[(4-tert-butylphenyl)methyl]-4-ethyl-5-oxo-1,2,4-triazol-3-yl]propyl]phenyl]phenyl]-4-(4-methoxyphenyl)benzenesulfonamide
• SMILES: CCn1c(CCCc2ccc(-c3ccc(NS(=O)(=O)c4ccc(-c5ccc(OC)cc5)cc4)cc3)cc2)nn(Cc2ccc(C(C)(C)C)cc2)c1=O
• InChI: InChI=1S/C43H46N4O4S/c1-6-46-41(44-47(42(46)48)30-32-12-22-37(23-13-32)43(2,3)4)9-7-8-31-10-14-33(15-11-31)34-16-24-38(25-17-34)45-52(49,50)40-28-20-36(21-29-40)35-18-26-39(51-5)27-19-35/h10-29,45H,6-9,30H2,1-5H3
• InChIKey: LRJPHECSAGPJKE-UHFFFAOYSA-N
• XLogP: 8.73
• TPSA: 95.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.93
LogP ≤ 5	8.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[3-[1-[(4-tert-butylphenyl)methyl]-4-ethyl-5-oxo-1,2,4-triazol-3-yl]propyl]phenyl]phenyl]-4-(4-methoxyphenyl)benzenesulfonamide?

The IUPAC name of N-[4-[4-[3-[1-[(4-tert-butylphenyl)methyl]-4-ethyl-5-oxo-1,2,4-triazol-3-yl]propyl]phenyl]phenyl]-4-(4-methoxyphenyl)benzenesulfonamide (CID 90656430) is N-[4-[4-[3-[1-[(4-tert-butylphenyl)methyl]-4-ethyl-5-oxo-1,2,4-triazol-3-yl]propyl]phenyl]phenyl]-4-(4-methoxyphenyl)benzenesulfonamide.

What is the SMILES notation for N-[4-[4-[3-[1-[(4-tert-butylphenyl)methyl]-4-ethyl-5-oxo-1,2,4-triazol-3-yl]propyl]phenyl]phenyl]-4-(4-methoxyphenyl)benzenesulfonamide?

The canonical SMILES for N-[4-[4-[3-[1-[(4-tert-butylphenyl)methyl]-4-ethyl-5-oxo-1,2,4-triazol-3-yl]propyl]phenyl]phenyl]-4-(4-methoxyphenyl)benzenesulfonamide is CCn1c(CCCc2ccc(-c3ccc(NS(=O)(=O)c4ccc(-c5ccc(OC)cc5)cc4)cc3)cc2)nn(Cc2ccc(C(C)(C)C)cc2)c1=O.

What is the InChIKey of N-[4-[4-[3-[1-[(4-tert-butylphenyl)methyl]-4-ethyl-5-oxo-1,2,4-triazol-3-yl]propyl]phenyl]phenyl]-4-(4-methoxyphenyl)benzenesulfonamide?

The InChIKey is LRJPHECSAGPJKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H46N4O4S/c1-6-46-41(44-47(42(46)48)30-32-12-22-37(23-13-32)43(2,3)4)9-7-8-31-10-14-33(15-11-31)34-16-24-38(25-17-34)45-52(49,50)40-28-20-36(21-29-40)35-18-26-39(51-5)27-19-35/h10-29,45H,6-9,30H2,1-5H3.

What are the key properties of N-[4-[4-[3-[1-[(4-tert-butylphenyl)methyl]-4-ethyl-5-oxo-1,2,4-triazol-3-yl]propyl]phenyl]phenyl]-4-(4-methoxyphenyl)benzenesulfonamide?

N-[4-[4-[3-[1-[(4-tert-butylphenyl)methyl]-4-ethyl-5-oxo-1,2,4-triazol-3-yl]propyl]phenyl]phenyl]-4-(4-methoxyphenyl)benzenesulfonamide has a molecular weight of 714.93 g/mol, XLogP of 8.73, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-[3-[1-[(4-tert-butylphenyl)methyl]-4-ethyl-5-oxo-1,2,4-triazol-3-yl]propyl]phenyl]phenyl]-4-(4-methoxyphenyl)benzenesulfonamide is sourced from PubChem (CID 90656430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).