N-[(2R)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-3,5-dimethyl-1-propan-2-ylpyrazole-4-sulfonamide

C18H23N3O3S2 — CID 100726359

IUPACN-[(2R)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-3,5-dimethyl-1-propan-2-ylpyrazole-4-sulfonamide
SMILESCc1nn(C(C)C)c(C)c1S(=O)(=O)NC[C@H](O)c1csc2ccccc12
InChIInChI=1S/C18H23N3O3S2/c1-11(2)21-13(4)18(12(3)20-21)26(23,24)19-9-16(22)15-10-25-17-8-6-5-7-14(15)17/h5-8,10-11,16,19,22H,9H2,1-4H3/t16-/m0/s1
InChIKeyKCZCLXKUOMHLBM-INIZCTEOSA-N
MW393.53 g/mol
LogP3.31
Rot. Bonds6

About N-[(2R)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-3,5-dimethyl-1-propan-2-ylpyrazole-4-sulfonamide

N-[(2R)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-3,5-dimethyl-1-propan-2-ylpyrazole-4-sulfonamide (PubChem CID 100726359) has the molecular formula C18H23N3O3S2 and a molecular weight of 393.53 g/mol. Its IUPAC name is N-[(2R)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-3,5-dimethyl-1-propan-2-ylpyrazole-4-sulfonamide.

Molecular Properties

Compound NameN-[(2R)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-3,5-dimethyl-1-propan-2-ylpyrazole-4-sulfonamide
PubChem CID100726359
Molecular FormulaC18H23N3O3S2
Molecular Weight393.53 g/mol
Exact Mass393.12
IUPAC NameN-[(2R)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-3,5-dimethyl-1-propan-2-ylpyrazole-4-sulfonamide
SMILESCc1nn(C(C)C)c(C)c1S(=O)(=O)NC[C@H](O)c1csc2ccccc12
InChIInChI=1S/C18H23N3O3S2/c1-11(2)21-13(4)18(12(3)20-21)26(23,24)19-9-16(22)15-10-25-17-8-6-5-7-14(15)17/h5-8,10-11,16,19,22H,9H2,1-4H3/t16-/m0/s1
InChIKeyKCZCLXKUOMHLBM-INIZCTEOSA-N
XLogP3.31
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.53
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-hydroxy-2-(3-methylthiophen-2-yl)ethyl]-1,3,5-trimethyl-1H-pyrazole-4-sulfonamide
CID 71806218
N-(2-(benzo[b]thiophen-2-yl)-2-hydroxypropyl)-1-methyl-1H-pyrazole-4-sulfonamide
CID 86264026
N-(2-(benzo[b]thiophen-2-yl)-2-hydroxypropyl)-1-isopropyl-3,5-dimethyl-1H-pyrazole-4-sulfonamide
CID 86264027
N-(2-(benzo[b]thiophen-3-yl)-2-hydroxyethyl)-1,3,5-trimethyl-1H-pyrazole-4-carboxamide
CID 91630869
N-(2-(benzo[b]thiophen-3-yl)-2-hydroxyethyl)-1-methyl-1H-pyrazole-4-sulfonamide
CID 91630907
(R)-1-(1-benzothiophen-3-yl)-2-[p-(1-pyrazolyl)phenylsulfonylamino]-1-ethanol
CID 100726440
2-(2-Ethyl-5-methylpyrazol-3-yl)-1-(5-fluoro-1-benzothiophen-2-yl)ethanol
CID 105109599
2-(2-Ethyl-5-methylpyrazol-3-yl)-1-(6-fluoro-1-benzothiophen-2-yl)ethanol
CID 115816425
[1-(1-Benzothiophen-3-ylmethyl)-3,5-dimethylpyrazol-4-yl]methanol
CID 55230907
1-Benzothiophen-3-yl-(2-propylpyrazol-3-yl)methanol
CID 63976535
1-Benzothiophen-3-yl-(2-ethylpyrazol-3-yl)methanol
CID 63976536
1-(1-Benzothiophen-3-yl)-2-(1-propan-2-ylpyrazol-3-yl)ethanol
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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-3,5-dimethyl-1-propan-2-ylpyrazole-4-sulfonamide?
The IUPAC name of N-[(2R)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-3,5-dimethyl-1-propan-2-ylpyrazole-4-sulfonamide (CID 100726359) is N-[(2R)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-3,5-dimethyl-1-propan-2-ylpyrazole-4-sulfonamide.
What is the SMILES notation for N-[(2R)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-3,5-dimethyl-1-propan-2-ylpyrazole-4-sulfonamide?
The canonical SMILES for N-[(2R)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-3,5-dimethyl-1-propan-2-ylpyrazole-4-sulfonamide is Cc1nn(C(C)C)c(C)c1S(=O)(=O)NC[C@H](O)c1csc2ccccc12.
What is the InChIKey of N-[(2R)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-3,5-dimethyl-1-propan-2-ylpyrazole-4-sulfonamide?
The InChIKey is KCZCLXKUOMHLBM-INIZCTEOSA-N. The full InChI is InChI=1S/C18H23N3O3S2/c1-11(2)21-13(4)18(12(3)20-21)26(23,24)19-9-16(22)15-10-25-17-8-6-5-7-14(15)17/h5-8,10-11,16,19,22H,9H2,1-4H3/t16-/m0/s1.
What are the key properties of N-[(2R)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-3,5-dimethyl-1-propan-2-ylpyrazole-4-sulfonamide?
N-[(2R)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-3,5-dimethyl-1-propan-2-ylpyrazole-4-sulfonamide has a molecular weight of 393.53 g/mol, XLogP of 3.31, 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]-3,5-dimethyl-1-propan-2-ylpyrazole-4-sulfonamide is sourced from PubChem (CID 100726359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).