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

C31H23ClF6N2O5S2 — CID 66556288

IUPACN-[(R)-(2-chlorophenyl)-[7-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-pyridinyl]-1-benzothiophen-2-yl]methyl]-3,4-dimethoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N[C@@H](c2cc3cccc(-c4cc(C(O)(C(F)(F)F)C(F)(F)F)ccn4)c3s2)c2ccccc2Cl)cc1OC
InChIInChI=1S/C31H23ClF6N2O5S2/c1-44-24-11-10-19(16-25(24)45-2)47(42,43)40-27(20-7-3-4-9-22(20)32)26-14-17-6-5-8-21(28(17)46-26)23-15-18(12-13-39-23)29(41,30(33,34)35)31(36,37)38/h3-16,27,40-41H,1-2H3/t27-/m1/s1
InChIKeyHPPZUMLZZZWVIY-HHHXNRCGSA-N
MW717.11 g/mol
LogP8.01
Rot. Bonds9

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

N-[(R)-(2-chlorophenyl)-[7-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-pyridinyl]-1-benzothiophen-2-yl]methyl]-3,4-dimethoxybenzenesulfonamide (PubChem CID 66556288) has the molecular formula C31H23ClF6N2O5S2 and a molecular weight of 717.11 g/mol. Its IUPAC name is N-[(R)-(2-chlorophenyl)-[7-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-pyridinyl]-1-benzothiophen-2-yl]methyl]-3,4-dimethoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[(R)-(2-chlorophenyl)-[7-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-pyridinyl]-1-benzothiophen-2-yl]methyl]-3,4-dimethoxybenzenesulfonamide
PubChem CID66556288
Molecular FormulaC31H23ClF6N2O5S2
Molecular Weight717.11 g/mol
Exact Mass716.06
IUPAC NameN-[(R)-(2-chlorophenyl)-[7-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-pyridinyl]-1-benzothiophen-2-yl]methyl]-3,4-dimethoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N[C@@H](c2cc3cccc(-c4cc(C(O)(C(F)(F)F)C(F)(F)F)ccn4)c3s2)c2ccccc2Cl)cc1OC
InChIInChI=1S/C31H23ClF6N2O5S2/c1-44-24-11-10-19(16-25(24)45-2)47(42,43)40-27(20-7-3-4-9-22(20)32)26-14-17-6-5-8-21(28(17)46-26)23-15-18(12-13-39-23)29(41,30(33,34)35)31(36,37)38/h3-16,27,40-41H,1-2H3/t27-/m1/s1
InChIKeyHPPZUMLZZZWVIY-HHHXNRCGSA-N
XLogP8.01
TPSA97.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.11
LogP ≤ 58.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[(R)-(2-chlorophenyl)-[7-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-pyridinyl]-1-benzothiophen-2-yl]methyl]-3,4-dimethoxybenzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(R)-(2-chlorophenyl)-[7-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-pyridinyl]-1-benzothiophen-2-yl]methyl]-3,4-dimethoxybenzenesulfonamide?
The IUPAC name of N-[(R)-(2-chlorophenyl)-[7-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-pyridinyl]-1-benzothiophen-2-yl]methyl]-3,4-dimethoxybenzenesulfonamide (CID 66556288) is N-[(R)-(2-chlorophenyl)-[7-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-pyridinyl]-1-benzothiophen-2-yl]methyl]-3,4-dimethoxybenzenesulfonamide.
What is the SMILES notation for N-[(R)-(2-chlorophenyl)-[7-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-pyridinyl]-1-benzothiophen-2-yl]methyl]-3,4-dimethoxybenzenesulfonamide?
The canonical SMILES for N-[(R)-(2-chlorophenyl)-[7-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-pyridinyl]-1-benzothiophen-2-yl]methyl]-3,4-dimethoxybenzenesulfonamide is COc1ccc(S(=O)(=O)N[C@@H](c2cc3cccc(-c4cc(C(O)(C(F)(F)F)C(F)(F)F)ccn4)c3s2)c2ccccc2Cl)cc1OC.
What is the InChIKey of N-[(R)-(2-chlorophenyl)-[7-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-pyridinyl]-1-benzothiophen-2-yl]methyl]-3,4-dimethoxybenzenesulfonamide?
The InChIKey is HPPZUMLZZZWVIY-HHHXNRCGSA-N. The full InChI is InChI=1S/C31H23ClF6N2O5S2/c1-44-24-11-10-19(16-25(24)45-2)47(42,43)40-27(20-7-3-4-9-22(20)32)26-14-17-6-5-8-21(28(17)46-26)23-15-18(12-13-39-23)29(41,30(33,34)35)31(36,37)38/h3-16,27,40-41H,1-2H3/t27-/m1/s1.
What are the key properties of N-[(R)-(2-chlorophenyl)-[7-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-pyridinyl]-1-benzothiophen-2-yl]methyl]-3,4-dimethoxybenzenesulfonamide?
N-[(R)-(2-chlorophenyl)-[7-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-pyridinyl]-1-benzothiophen-2-yl]methyl]-3,4-dimethoxybenzenesulfonamide has a molecular weight of 717.11 g/mol, XLogP of 8.01, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(R)-(2-chlorophenyl)-[7-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-pyridinyl]-1-benzothiophen-2-yl]methyl]-3,4-dimethoxybenzenesulfonamide is sourced from PubChem (CID 66556288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).