N-[(R)-(2-chlorophenyl)-[7-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-2-pyridinyl]-1-benzothiophen-2-yl]methyl]cyclopropanesulfonamide

C26H22ClF3N2O3S2 — CID 72550209

IUPACN-[(R)-(2-chlorophenyl)-[7-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-2-pyridinyl]-1-benzothiophen-2-yl]methyl]cyclopropanesulfonamide
SMILESC[C@](O)(c1ccnc(-c2cccc3cc([C@H](NS(=O)(=O)C4CC4)c4ccccc4Cl)sc23)c1)C(F)(F)F
InChIInChI=1S/C26H22ClF3N2O3S2/c1-25(33,26(28,29)30)16-11-12-31-21(14-16)19-7-4-5-15-13-22(36-24(15)19)23(18-6-2-3-8-20(18)27)32-37(34,35)17-9-10-17/h2-8,11-14,17,23,32-33H,9-10H2,1H3/t23-,25+/m1/s1
InChIKeyMBAGUBQPZLMGBR-NOZRDPDXSA-N
MW567.05 g/mol
LogP6.56
Rot. Bonds7

About N-[(R)-(2-chlorophenyl)-[7-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-2-pyridinyl]-1-benzothiophen-2-yl]methyl]cyclopropanesulfonamide

N-[(R)-(2-chlorophenyl)-[7-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-2-pyridinyl]-1-benzothiophen-2-yl]methyl]cyclopropanesulfonamide (PubChem CID 72550209) has the molecular formula C26H22ClF3N2O3S2 and a molecular weight of 567.05 g/mol. Its IUPAC name is N-[(R)-(2-chlorophenyl)-[7-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-2-pyridinyl]-1-benzothiophen-2-yl]methyl]cyclopropanesulfonamide.

Molecular Properties

Compound NameN-[(R)-(2-chlorophenyl)-[7-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-2-pyridinyl]-1-benzothiophen-2-yl]methyl]cyclopropanesulfonamide
PubChem CID72550209
Molecular FormulaC26H22ClF3N2O3S2
Molecular Weight567.05 g/mol
Exact Mass566.07
IUPAC NameN-[(R)-(2-chlorophenyl)-[7-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-2-pyridinyl]-1-benzothiophen-2-yl]methyl]cyclopropanesulfonamide
SMILESC[C@](O)(c1ccnc(-c2cccc3cc([C@H](NS(=O)(=O)C4CC4)c4ccccc4Cl)sc23)c1)C(F)(F)F
InChIInChI=1S/C26H22ClF3N2O3S2/c1-25(33,26(28,29)30)16-11-12-31-21(14-16)19-7-4-5-15-13-22(36-24(15)19)23(18-6-2-3-8-20(18)27)32-37(34,35)17-9-10-17/h2-8,11-14,17,23,32-33H,9-10H2,1H3/t23-,25+/m1/s1
InChIKeyMBAGUBQPZLMGBR-NOZRDPDXSA-N
XLogP6.56
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.05
LogP ≤ 56.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(R)-(2-chlorophenyl)-[7-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-2-pyridinyl]-1-benzothiophen-2-yl]methyl]cyclopropanesulfonamide?
The IUPAC name of N-[(R)-(2-chlorophenyl)-[7-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-2-pyridinyl]-1-benzothiophen-2-yl]methyl]cyclopropanesulfonamide (CID 72550209) is N-[(R)-(2-chlorophenyl)-[7-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-2-pyridinyl]-1-benzothiophen-2-yl]methyl]cyclopropanesulfonamide.
What is the SMILES notation for N-[(R)-(2-chlorophenyl)-[7-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-2-pyridinyl]-1-benzothiophen-2-yl]methyl]cyclopropanesulfonamide?
The canonical SMILES for N-[(R)-(2-chlorophenyl)-[7-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-2-pyridinyl]-1-benzothiophen-2-yl]methyl]cyclopropanesulfonamide is C[C@](O)(c1ccnc(-c2cccc3cc([C@H](NS(=O)(=O)C4CC4)c4ccccc4Cl)sc23)c1)C(F)(F)F.
What is the InChIKey of N-[(R)-(2-chlorophenyl)-[7-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-2-pyridinyl]-1-benzothiophen-2-yl]methyl]cyclopropanesulfonamide?
The InChIKey is MBAGUBQPZLMGBR-NOZRDPDXSA-N. The full InChI is InChI=1S/C26H22ClF3N2O3S2/c1-25(33,26(28,29)30)16-11-12-31-21(14-16)19-7-4-5-15-13-22(36-24(15)19)23(18-6-2-3-8-20(18)27)32-37(34,35)17-9-10-17/h2-8,11-14,17,23,32-33H,9-10H2,1H3/t23-,25+/m1/s1.
What are the key properties of N-[(R)-(2-chlorophenyl)-[7-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-2-pyridinyl]-1-benzothiophen-2-yl]methyl]cyclopropanesulfonamide?
N-[(R)-(2-chlorophenyl)-[7-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-2-pyridinyl]-1-benzothiophen-2-yl]methyl]cyclopropanesulfonamide has a molecular weight of 567.05 g/mol, XLogP of 6.56, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(R)-(2-chlorophenyl)-[7-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-2-pyridinyl]-1-benzothiophen-2-yl]methyl]cyclopropanesulfonamide is sourced from PubChem (CID 72550209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).