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

C26H25ClN2O3S2 — CID 72548598

IUPACN-[(R)-(2-chlorophenyl)-[7-[4-(2-hydroxypropan-2-yl)-2-pyridinyl]-1-benzothiophen-2-yl]methyl]cyclopropanesulfonamide
SMILESCC(C)(O)c1ccnc(-c2cccc3cc([C@H](NS(=O)(=O)C4CC4)c4ccccc4Cl)sc23)c1
InChIInChI=1S/C26H25ClN2O3S2/c1-26(2,30)17-12-13-28-22(15-17)20-8-5-6-16-14-23(33-25(16)20)24(19-7-3-4-9-21(19)27)29-34(31,32)18-10-11-18/h3-9,12-15,18,24,29-30H,10-11H2,1-2H3/t24-/m1/s1
InChIKeyCNKIRALQQHARGB-XMMPIXPASA-N
MW513.08 g/mol
LogP6.02
Rot. Bonds7

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

N-[(R)-(2-chlorophenyl)-[7-[4-(2-hydroxypropan-2-yl)-2-pyridinyl]-1-benzothiophen-2-yl]methyl]cyclopropanesulfonamide (PubChem CID 72548598) has the molecular formula C26H25ClN2O3S2 and a molecular weight of 513.08 g/mol. Its IUPAC name is N-[(R)-(2-chlorophenyl)-[7-[4-(2-hydroxypropan-2-yl)-2-pyridinyl]-1-benzothiophen-2-yl]methyl]cyclopropanesulfonamide.

Molecular Properties

Compound NameN-[(R)-(2-chlorophenyl)-[7-[4-(2-hydroxypropan-2-yl)-2-pyridinyl]-1-benzothiophen-2-yl]methyl]cyclopropanesulfonamide
PubChem CID72548598
Molecular FormulaC26H25ClN2O3S2
Molecular Weight513.08 g/mol
Exact Mass512.10
IUPAC NameN-[(R)-(2-chlorophenyl)-[7-[4-(2-hydroxypropan-2-yl)-2-pyridinyl]-1-benzothiophen-2-yl]methyl]cyclopropanesulfonamide
SMILESCC(C)(O)c1ccnc(-c2cccc3cc([C@H](NS(=O)(=O)C4CC4)c4ccccc4Cl)sc23)c1
InChIInChI=1S/C26H25ClN2O3S2/c1-26(2,30)17-12-13-28-22(15-17)20-8-5-6-16-14-23(33-25(16)20)24(19-7-3-4-9-21(19)27)29-34(31,32)18-10-11-18/h3-9,12-15,18,24,29-30H,10-11H2,1-2H3/t24-/m1/s1
InChIKeyCNKIRALQQHARGB-XMMPIXPASA-N
XLogP6.02
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.08
LogP ≤ 56.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

N-[(R)-(2-Amino-5-Chloro-3-Fluoropyridin-4-Yl){7-[4-(2-Hydroxypropan-2-Yl)pyridin-2-Yl]-1-Benzothiophen-2-Yl}methyl]cyclopropanesulfonamide
CID 89905551
N-[(R)-(6-Amino-3-chloro-2-pyridinyl)[7-[4-(1-hydroxy-1-methylethyl)-2-pyridinyl]benzo[b]thien-2-yl]methyl]cyclopropanesulfonamide
CID 72548601
N-[(R)-(2-chlorophenyl)-[7-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]pyridin-2-yl]-1-benzothiophen-2-yl]methyl]cyclopropanesulfonamide
CID 72549535
N-[(R)-(2-chlorophenyl)-[7-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]pyridin-2-yl]-1-benzothiophen-2-yl]methyl]cyclopropanesulfonamide
CID 72550209
N-[(R)-(2-chloro-6-fluorophenyl)-[7-[4-(2-hydroxypropan-2-yl)-2-pyridinyl]-1-benzothiophen-2-yl]methyl]cyclopropanesulfonamide
CID 89905482
N-[(R)-(6-amino-3-chloro-5-fluoro-2-pyridinyl)-[7-[4-(2-hydroxypropan-2-yl)-2-pyridinyl]-1-benzothiophen-2-yl]methyl]cyclopropanesulfonamide
CID 89905917
N-[(R)-(2-amino-5-chloropyrimidin-4-yl)-[7-[4-(2-hydroxypropan-2-yl)-2-pyridinyl]-1-benzothiophen-2-yl]methyl]cyclopropanesulfonamide
CID 76903476
N-[(R)-(2-amino-5-chloro-4-pyridinyl)-[7-[4-(2-hydroxypropan-2-yl)-2-pyridinyl]-1-benzothiophen-2-yl]methyl]cyclopropanesulfonamide
CID 127042206
(S)-N-((R)-(2-chlorophenyl)(7-(4-((1R)-2,2,2-trifluoro-1-hydroxy-1-methylethyl)-2-pyridinyl)-1-benzothiophen-2-yl)methyl)-2-methyl-2-propanesulfinamide
CID 70818753
N-[(2-chlorophenyl)-[7-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]pyridin-2-yl]-1-benzothiophen-2-yl]methyl]-2-methylpropane-2-sulfinamide
CID 70818754
(2R)-2-(2-(2-((R)-Amino(2-chlorophenyl)methyl)-1-benzothiophen-7-yl)-4-pyridinyl)-1,1,1-trifluoro-2-propanol
CID 70818832
(2S)-2-(2-(2-((R)-amino(2-chlorophenyl)methyl)-1-benzothiophen-7-yl)-4-pyridinyl)-1,1,1-trifluoro-2-propanol
CID 70818843

Frequently Asked Questions

What is the IUPAC name of N-[(R)-(2-chlorophenyl)-[7-[4-(2-hydroxypropan-2-yl)-2-pyridinyl]-1-benzothiophen-2-yl]methyl]cyclopropanesulfonamide?
The IUPAC name of N-[(R)-(2-chlorophenyl)-[7-[4-(2-hydroxypropan-2-yl)-2-pyridinyl]-1-benzothiophen-2-yl]methyl]cyclopropanesulfonamide (CID 72548598) is N-[(R)-(2-chlorophenyl)-[7-[4-(2-hydroxypropan-2-yl)-2-pyridinyl]-1-benzothiophen-2-yl]methyl]cyclopropanesulfonamide.
What is the SMILES notation for N-[(R)-(2-chlorophenyl)-[7-[4-(2-hydroxypropan-2-yl)-2-pyridinyl]-1-benzothiophen-2-yl]methyl]cyclopropanesulfonamide?
The canonical SMILES for N-[(R)-(2-chlorophenyl)-[7-[4-(2-hydroxypropan-2-yl)-2-pyridinyl]-1-benzothiophen-2-yl]methyl]cyclopropanesulfonamide is CC(C)(O)c1ccnc(-c2cccc3cc([C@H](NS(=O)(=O)C4CC4)c4ccccc4Cl)sc23)c1.
What is the InChIKey of N-[(R)-(2-chlorophenyl)-[7-[4-(2-hydroxypropan-2-yl)-2-pyridinyl]-1-benzothiophen-2-yl]methyl]cyclopropanesulfonamide?
The InChIKey is CNKIRALQQHARGB-XMMPIXPASA-N. The full InChI is InChI=1S/C26H25ClN2O3S2/c1-26(2,30)17-12-13-28-22(15-17)20-8-5-6-16-14-23(33-25(16)20)24(19-7-3-4-9-21(19)27)29-34(31,32)18-10-11-18/h3-9,12-15,18,24,29-30H,10-11H2,1-2H3/t24-/m1/s1.
What are the key properties of N-[(R)-(2-chlorophenyl)-[7-[4-(2-hydroxypropan-2-yl)-2-pyridinyl]-1-benzothiophen-2-yl]methyl]cyclopropanesulfonamide?
N-[(R)-(2-chlorophenyl)-[7-[4-(2-hydroxypropan-2-yl)-2-pyridinyl]-1-benzothiophen-2-yl]methyl]cyclopropanesulfonamide has a molecular weight of 513.08 g/mol, XLogP of 6.02, 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-(2-hydroxypropan-2-yl)-2-pyridinyl]-1-benzothiophen-2-yl]methyl]cyclopropanesulfonamide is sourced from PubChem (CID 72548598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).