N-[4-[[1,3-benzodioxol-5-ylmethyl(2-phenylsulfanylethyl)amino]methyl]phenyl]sulfonyl-1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indole-5-carboxamide

C41H33F6N3O5S2 — CID 121298338

About N-[4-[[1,3-benzodioxol-5-ylmethyl(2-phenylsulfanylethyl)amino]methyl]phenyl]sulfonyl-1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indole-5-carboxamide

N-[4-[[1,3-benzodioxol-5-ylmethyl(2-phenylsulfanylethyl)amino]methyl]phenyl]sulfonyl-1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indole-5-carboxamide (PubChem CID 121298338) has the molecular formula C41H33F6N3O5S2 and a molecular weight of 825.85 g/mol. Its IUPAC name is N-[4-[[1,3-benzodioxol-5-ylmethyl(2-phenylsulfanylethyl)amino]methyl]phenyl]sulfonyl-1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indole-5-carboxamide.

Molecular Properties

• Compound Name: N-[4-[[1,3-benzodioxol-5-ylmethyl(2-phenylsulfanylethyl)amino]methyl]phenyl]sulfonyl-1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indole-5-carboxamide
• PubChem CID: 121298338
• Molecular Formula: C41H33F6N3O5S2
• Molecular Weight: 825.85 g/mol
• Exact Mass: 825.18
• IUPAC Name: N-[4-[[1,3-benzodioxol-5-ylmethyl(2-phenylsulfanylethyl)amino]methyl]phenyl]sulfonyl-1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indole-5-carboxamide
• SMILES: O=C(NS(=O)(=O)c1ccc(CN(CCSc2ccccc2)Cc2ccc3c(c2)OCO3)cc1)c1ccc2c(ccn2Cc2ccc(C(F)(F)F)cc2C(F)(F)F)c1
• InChI: InChI=1S/C41H33F6N3O5S2/c42-40(43,44)32-11-9-31(35(22-32)41(45,46)47)25-50-17-16-29-21-30(10-14-36(29)50)39(51)48-57(52,53)34-12-6-27(7-13-34)23-49(18-19-56-33-4-2-1-3-5-33)24-28-8-15-37-38(20-28)55-26-54-37/h1-17,20-22H,18-19,23-26H2,(H,48,51)
• InChIKey: QHPLUDLVQNVPBR-UHFFFAOYSA-N
• XLogP: 9.37
• TPSA: 89.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	825.85
LogP ≤ 5	9.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[4-[[1,3-benzodioxol-5-ylmethyl(2-phenylsulfanylethyl)amino]methyl]phenyl]sulfonyl-1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indole-5-carboxamide?

The IUPAC name of N-[4-[[1,3-benzodioxol-5-ylmethyl(2-phenylsulfanylethyl)amino]methyl]phenyl]sulfonyl-1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indole-5-carboxamide (CID 121298338) is N-[4-[[1,3-benzodioxol-5-ylmethyl(2-phenylsulfanylethyl)amino]methyl]phenyl]sulfonyl-1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indole-5-carboxamide.

What is the SMILES notation for N-[4-[[1,3-benzodioxol-5-ylmethyl(2-phenylsulfanylethyl)amino]methyl]phenyl]sulfonyl-1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indole-5-carboxamide?

The canonical SMILES for N-[4-[[1,3-benzodioxol-5-ylmethyl(2-phenylsulfanylethyl)amino]methyl]phenyl]sulfonyl-1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indole-5-carboxamide is O=C(NS(=O)(=O)c1ccc(CN(CCSc2ccccc2)Cc2ccc3c(c2)OCO3)cc1)c1ccc2c(ccn2Cc2ccc(C(F)(F)F)cc2C(F)(F)F)c1.

What is the InChIKey of N-[4-[[1,3-benzodioxol-5-ylmethyl(2-phenylsulfanylethyl)amino]methyl]phenyl]sulfonyl-1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indole-5-carboxamide?

The InChIKey is QHPLUDLVQNVPBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H33F6N3O5S2/c42-40(43,44)32-11-9-31(35(22-32)41(45,46)47)25-50-17-16-29-21-30(10-14-36(29)50)39(51)48-57(52,53)34-12-6-27(7-13-34)23-49(18-19-56-33-4-2-1-3-5-33)24-28-8-15-37-38(20-28)55-26-54-37/h1-17,20-22H,18-19,23-26H2,(H,48,51).

What are the key properties of N-[4-[[1,3-benzodioxol-5-ylmethyl(2-phenylsulfanylethyl)amino]methyl]phenyl]sulfonyl-1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indole-5-carboxamide?

N-[4-[[1,3-benzodioxol-5-ylmethyl(2-phenylsulfanylethyl)amino]methyl]phenyl]sulfonyl-1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indole-5-carboxamide has a molecular weight of 825.85 g/mol, XLogP of 9.37, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[1,3-benzodioxol-5-ylmethyl(2-phenylsulfanylethyl)amino]methyl]phenyl]sulfonyl-1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indole-5-carboxamide is sourced from PubChem (CID 121298338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).