KADUWZJENYYSQJ-VEIFNGETSA-N

C₄₂H₄₅Cl₂F₃N₆O₆S₂ — CID 159075180

About KADUWZJENYYSQJ-VEIFNGETSA-N

KADUWZJENYYSQJ-VEIFNGETSA-N (PubChem CID 159075180) has the molecular formula C₄₂H₄₅Cl₂F₃N₆O₆S₂ and a molecular weight of 921.89 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-N-ethyl-2-[4-(methanesulfonamido)indol-1-yl]butanamide;(2R)-2-(4-chlorophenyl)-2-[4-(methanesulfonamido)indol-1-yl]-N-(2,2,2-trifluoroethyl)butanamide.

Molecular Properties

• Compound Name: KADUWZJENYYSQJ-VEIFNGETSA-N
• PubChem CID: 159075180
• Molecular Formula: C₄₂H₄₅Cl₂F₃N₆O₆S₂
• Molecular Weight: 921.89 g/mol
• Exact Mass: 920.22
• IUPAC Name: 2-(4-chlorophenyl)-N-ethyl-2-[4-(methanesulfonamido)indol-1-yl]butanamide;(2R)-2-(4-chlorophenyl)-2-[4-(methanesulfonamido)indol-1-yl]-N-(2,2,2-trifluoroethyl)butanamide
• SMILES: CCNC(=O)C(CC)(c1ccc(Cl)cc1)n1ccc2c(NS(C)(=O)=O)cccc21.CC[C@](C(=O)NCC(F)(F)F)(c1ccc(Cl)cc1)n1ccc2c(NS(C)(=O)=O)cccc21
• InChI: InChI=1S/C21H21ClF3N3O3S.C21H24ClN3O3S/c1-3-20(14-7-9-15(22)10-8-14,19(29)26-13-21(23,24)25)28-12-11-16-17(27-32(2,30)31)5-4-6-18(16)28;1-4-21(20(26)23-5-2,15-9-11-16(22)12-10-15)25-14-13-17-18(24-29(3,27)28)7-6-8-19(17)25/h4-12,27H,3,13H2,1-2H3,(H,26,29);6-14,24H,4-5H2,1-3H3,(H,23,26)/t20-;/m1./s1
• InChIKey: KADUWZJENYYSQJ-VEIFNGETSA-N
• XLogP: 8.45
• TPSA: 160.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	921.89
LogP ≤ 5	8.45
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of KADUWZJENYYSQJ-VEIFNGETSA-N?

The IUPAC name of KADUWZJENYYSQJ-VEIFNGETSA-N (CID 159075180) is 2-(4-chlorophenyl)-N-ethyl-2-[4-(methanesulfonamido)indol-1-yl]butanamide;(2R)-2-(4-chlorophenyl)-2-[4-(methanesulfonamido)indol-1-yl]-N-(2,2,2-trifluoroethyl)butanamide.

What is the SMILES notation for KADUWZJENYYSQJ-VEIFNGETSA-N?

The canonical SMILES for KADUWZJENYYSQJ-VEIFNGETSA-N is CCNC(=O)C(CC)(c1ccc(Cl)cc1)n1ccc2c(NS(C)(=O)=O)cccc21.CC[C@](C(=O)NCC(F)(F)F)(c1ccc(Cl)cc1)n1ccc2c(NS(C)(=O)=O)cccc21.

What is the InChIKey of KADUWZJENYYSQJ-VEIFNGETSA-N?

The InChIKey is KADUWZJENYYSQJ-VEIFNGETSA-N. The full InChI is InChI=1S/C21H21ClF3N3O3S.C21H24ClN3O3S/c1-3-20(14-7-9-15(22)10-8-14,19(29)26-13-21(23,24)25)28-12-11-16-17(27-32(2,30)31)5-4-6-18(16)28;1-4-21(20(26)23-5-2,15-9-11-16(22)12-10-15)25-14-13-17-18(24-29(3,27)28)7-6-8-19(17)25/h4-12,27H,3,13H2,1-2H3,(H,26,29);6-14,24H,4-5H2,1-3H3,(H,23,26)/t20-;/m1./s1.

What are the key properties of KADUWZJENYYSQJ-VEIFNGETSA-N?

KADUWZJENYYSQJ-VEIFNGETSA-N has a molecular weight of 921.89 g/mol, XLogP of 8.45, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for KADUWZJENYYSQJ-VEIFNGETSA-N is sourced from PubChem (CID 159075180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159075180 — identifiers, structure, computed properties (public domain)

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