N-[(2R)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-4-pyrazol-1-ylbenzenesulfonamide

C19H17N3O3S2 — CID 100726440

IUPACN-[(2R)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-4-pyrazol-1-ylbenzenesulfonamide
SMILESO=S(=O)(NC[C@H](O)c1csc2ccccc12)c1ccc(-n2cccn2)cc1
InChIInChI=1S/C19H17N3O3S2/c23-18(17-13-26-19-5-2-1-4-16(17)19)12-21-27(24,25)15-8-6-14(7-9-15)22-11-3-10-20-22/h1-11,13,18,21,23H,12H2/t18-/m0/s1
InChIKeyCYRDPALUFBWRCF-SFHVURJKSA-N
MW399.50 g/mol
LogP3.10
Rot. Bonds6

About N-[(2R)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-4-pyrazol-1-ylbenzenesulfonamide

N-[(2R)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-4-pyrazol-1-ylbenzenesulfonamide (PubChem CID 100726440) has the molecular formula C19H17N3O3S2 and a molecular weight of 399.50 g/mol. Its IUPAC name is N-[(2R)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-4-pyrazol-1-ylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(2R)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-4-pyrazol-1-ylbenzenesulfonamide
PubChem CID100726440
Molecular FormulaC19H17N3O3S2
Molecular Weight399.50 g/mol
Exact Mass399.07
IUPAC NameN-[(2R)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-4-pyrazol-1-ylbenzenesulfonamide
SMILESO=S(=O)(NC[C@H](O)c1csc2ccccc12)c1ccc(-n2cccn2)cc1
InChIInChI=1S/C19H17N3O3S2/c23-18(17-13-26-19-5-2-1-4-16(17)19)12-21-27(24,25)15-8-6-14(7-9-15)22-11-3-10-20-22/h1-11,13,18,21,23H,12H2/t18-/m0/s1
InChIKeyCYRDPALUFBWRCF-SFHVURJKSA-N
XLogP3.10
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.50
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2-(benzo[b]thiophen-2-yl)-2-hydroxypropyl)-1-methyl-1H-pyrazole-4-sulfonamide
CID 86264026
N-(2-(benzo[b]thiophen-3-yl)-2-hydroxyethyl)-1-methyl-1H-pyrazole-4-sulfonamide
CID 91630907
(S)-2-(1-benzothiophen-2-yl)-1-[p-(1-pyrazolyl)phenylsulfonylamino]-2-propanol
CID 99980530
(R)-1-(1-benzothiophen-3-yl)-2-(3-pyridylsulfonylamino)-1-ethanol
CID 100725682
(R)-1-(1-benzothiophen-3-yl)-2-(1-isopropyl-3,5-dimethyl-4-pyrazolylsulfonylamino)-1-ethanol
CID 100726359
1-(1-benzothiophen-3-yl)-2-[(5R)-1-(4-fluorophenyl)-5,6-dimethyl-4H-indazol-5-yl]ethanol
CID 15604815
N-[1-[(4-fluorophenyl)methyl]indazol-5-yl]-2-(hydroxymethyl)thiophene-3-sulfonamide
CID 59009980
1-(1-benzothiophen-3-yl)-2-[(5S)-1-(4-fluorophenyl)-5,6-dimethyl-4H-indazol-5-yl]ethanol
CID 66919349
N-[(2R)-2-(1-benzothiophen-3-yl)-2-(dimethylamino)ethyl]-4-pyrazol-1-ylbenzenesulfonamide
CID 129531889
(R)-1-benzothiophen-3-yl-[(5S)-1-(4-fluorophenyl)-4,4a,5,6,7,8-hexahydrobenzo[f]indazol-5-yl]methanol
CID 11189622
4-[3-(Hydroxymethyl)-5-(4-thiophen-3-ylphenyl)pyrazol-1-yl]benzenesulfonamide
CID 22316686
1-Phenyl-2-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)amino]ethanol
CID 69863773

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-4-pyrazol-1-ylbenzenesulfonamide?
The IUPAC name of N-[(2R)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-4-pyrazol-1-ylbenzenesulfonamide (CID 100726440) is N-[(2R)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-4-pyrazol-1-ylbenzenesulfonamide.
What is the SMILES notation for N-[(2R)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-4-pyrazol-1-ylbenzenesulfonamide?
The canonical SMILES for N-[(2R)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-4-pyrazol-1-ylbenzenesulfonamide is O=S(=O)(NC[C@H](O)c1csc2ccccc12)c1ccc(-n2cccn2)cc1.
What is the InChIKey of N-[(2R)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-4-pyrazol-1-ylbenzenesulfonamide?
The InChIKey is CYRDPALUFBWRCF-SFHVURJKSA-N. The full InChI is InChI=1S/C19H17N3O3S2/c23-18(17-13-26-19-5-2-1-4-16(17)19)12-21-27(24,25)15-8-6-14(7-9-15)22-11-3-10-20-22/h1-11,13,18,21,23H,12H2/t18-/m0/s1.
What are the key properties of N-[(2R)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-4-pyrazol-1-ylbenzenesulfonamide?
N-[(2R)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-4-pyrazol-1-ylbenzenesulfonamide has a molecular weight of 399.50 g/mol, XLogP of 3.10, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-4-pyrazol-1-ylbenzenesulfonamide is sourced from PubChem (CID 100726440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).