N-[(2-chlorophenyl)-[7-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-2-pyridinyl]-1-benzothiophen-2-yl]methyl]-3,4-dimethoxybenzenesulfonamide

C31H26ClF3N2O5S2 — CID 66556112

About N-[(2-chlorophenyl)-[7-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-2-pyridinyl]-1-benzothiophen-2-yl]methyl]-3,4-dimethoxybenzenesulfonamide

N-[(2-chlorophenyl)-[7-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-2-pyridinyl]-1-benzothiophen-2-yl]methyl]-3,4-dimethoxybenzenesulfonamide (PubChem CID 66556112) has the molecular formula C31H26ClF3N2O5S2 and a molecular weight of 663.14 g/mol. Its IUPAC name is N-[(2-chlorophenyl)-[7-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-2-pyridinyl]-1-benzothiophen-2-yl]methyl]-3,4-dimethoxybenzenesulfonamide.

Molecular Properties

• Compound Name: N-[(2-chlorophenyl)-[7-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-2-pyridinyl]-1-benzothiophen-2-yl]methyl]-3,4-dimethoxybenzenesulfonamide
• PubChem CID: 66556112
• Molecular Formula: C31H26ClF3N2O5S2
• Molecular Weight: 663.14 g/mol
• Exact Mass: 662.09
• IUPAC Name: N-[(2-chlorophenyl)-[7-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-2-pyridinyl]-1-benzothiophen-2-yl]methyl]-3,4-dimethoxybenzenesulfonamide
• SMILES: COc1ccc(S(=O)(=O)NC(c2cc3cccc(-c4cc(C(C)(O)C(F)(F)F)ccn4)c3s2)c2ccccc2Cl)cc1OC
• InChI: InChI=1S/C31H26ClF3N2O5S2/c1-30(38,31(33,34)35)19-13-14-36-24(16-19)22-9-6-7-18-15-27(43-29(18)22)28(21-8-4-5-10-23(21)32)37-44(39,40)20-11-12-25(41-2)26(17-20)42-3/h4-17,28,37-38H,1-3H3
• InChIKey: AAPYMLBRQLMCHP-UHFFFAOYSA-N
• XLogP: 7.47
• TPSA: 97.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.14
LogP ≤ 5	7.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)-[7-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-2-pyridinyl]-1-benzothiophen-2-yl]methyl]-3,4-dimethoxybenzenesulfonamide?

The IUPAC name of N-[(2-chlorophenyl)-[7-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-2-pyridinyl]-1-benzothiophen-2-yl]methyl]-3,4-dimethoxybenzenesulfonamide (CID 66556112) is N-[(2-chlorophenyl)-[7-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-2-pyridinyl]-1-benzothiophen-2-yl]methyl]-3,4-dimethoxybenzenesulfonamide.

What is the SMILES notation for N-[(2-chlorophenyl)-[7-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-2-pyridinyl]-1-benzothiophen-2-yl]methyl]-3,4-dimethoxybenzenesulfonamide?

The canonical SMILES for N-[(2-chlorophenyl)-[7-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-2-pyridinyl]-1-benzothiophen-2-yl]methyl]-3,4-dimethoxybenzenesulfonamide is COc1ccc(S(=O)(=O)NC(c2cc3cccc(-c4cc(C(C)(O)C(F)(F)F)ccn4)c3s2)c2ccccc2Cl)cc1OC.

What is the InChIKey of N-[(2-chlorophenyl)-[7-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-2-pyridinyl]-1-benzothiophen-2-yl]methyl]-3,4-dimethoxybenzenesulfonamide?

The InChIKey is AAPYMLBRQLMCHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26ClF3N2O5S2/c1-30(38,31(33,34)35)19-13-14-36-24(16-19)22-9-6-7-18-15-27(43-29(18)22)28(21-8-4-5-10-23(21)32)37-44(39,40)20-11-12-25(41-2)26(17-20)42-3/h4-17,28,37-38H,1-3H3.

What are the key properties of N-[(2-chlorophenyl)-[7-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-2-pyridinyl]-1-benzothiophen-2-yl]methyl]-3,4-dimethoxybenzenesulfonamide?

N-[(2-chlorophenyl)-[7-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-2-pyridinyl]-1-benzothiophen-2-yl]methyl]-3,4-dimethoxybenzenesulfonamide has a molecular weight of 663.14 g/mol, XLogP of 7.47, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2-chlorophenyl)-[7-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-2-pyridinyl]-1-benzothiophen-2-yl]methyl]-3,4-dimethoxybenzenesulfonamide is sourced from PubChem (CID 66556112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).