N-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-1-methylpyrazole-4-sulfonamide

C14H15N3O3S2 — CID 91630907

IUPACN-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-1-methylpyrazole-4-sulfonamide
SMILESCn1cc(S(=O)(=O)NCC(O)c2csc3ccccc23)cn1
InChIInChI=1S/C14H15N3O3S2/c1-17-8-10(6-15-17)22(19,20)16-7-13(18)12-9-21-14-5-3-2-4-11(12)14/h2-6,8-9,13,16,18H,7H2,1H3
InChIKeyMTIROIOZXLVELP-UHFFFAOYSA-N
MW337.43 g/mol
LogP1.65
Rot. Bonds5

About N-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-1-methylpyrazole-4-sulfonamide

N-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-1-methylpyrazole-4-sulfonamide (PubChem CID 91630907) has the molecular formula C14H15N3O3S2 and a molecular weight of 337.43 g/mol. Its IUPAC name is N-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-1-methylpyrazole-4-sulfonamide.

Molecular Properties

Compound NameN-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-1-methylpyrazole-4-sulfonamide
PubChem CID91630907
Molecular FormulaC14H15N3O3S2
Molecular Weight337.43 g/mol
Exact Mass337.06
IUPAC NameN-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-1-methylpyrazole-4-sulfonamide
SMILESCn1cc(S(=O)(=O)NCC(O)c2csc3ccccc23)cn1
InChIInChI=1S/C14H15N3O3S2/c1-17-8-10(6-15-17)22(19,20)16-7-13(18)12-9-21-14-5-3-2-4-11(12)14/h2-6,8-9,13,16,18H,7H2,1H3
InChIKeyMTIROIOZXLVELP-UHFFFAOYSA-N
XLogP1.65
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.43
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-cyclopropyl-2-hydroxy-2-(thiophen-2-yl)ethyl]-1-methyl-1H-pyrazole-4-sulfonamide
CID 76147636
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
(R)-2-(1-methyl-4-pyrazolylsulfonylamino)-1-[p-(methylthio)phenyl]-1-ethanol
CID 97416987
(S)-2-(1-benzothiophen-2-yl)-1-[p-(1-pyrazolyl)phenylsulfonylamino]-2-propanol
CID 99980530
(R)-1-(1-benzothiophen-3-yl)-2-(1-isopropyl-3,5-dimethyl-4-pyrazolylsulfonylamino)-1-ethanol
CID 100726359
(R)-1-(1-benzothiophen-3-yl)-2-[p-(1-pyrazolyl)phenylsulfonylamino]-1-ethanol
CID 100726440
N-[(2R)-2-cyclopropyl-2-hydroxy-2-thiophen-2-ylethyl]-1-methylpyrazole-4-sulfonamide
CID 99873682
N-[(2S)-2-hydroxy-2-thiophen-2-ylethyl]-1-methylpyrazole-4-sulfonamide
CID 99873984
1-(6-Fluoro-1-benzothiophen-2-yl)-3-(1-methylpyrazol-4-yl)propan-1-ol
CID 103027812
1-(5-Fluoro-1-benzothiophen-2-yl)-3-(1-methylpyrazol-4-yl)propan-1-ol
CID 103027848
(5-Fluoro-1-benzothiophen-2-yl)-(1-propylpyrazol-4-yl)methanol
CID 105080761

Frequently Asked Questions

What is the IUPAC name of N-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-1-methylpyrazole-4-sulfonamide?
The IUPAC name of N-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-1-methylpyrazole-4-sulfonamide (CID 91630907) is N-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-1-methylpyrazole-4-sulfonamide.
What is the SMILES notation for N-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-1-methylpyrazole-4-sulfonamide?
The canonical SMILES for N-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-1-methylpyrazole-4-sulfonamide is Cn1cc(S(=O)(=O)NCC(O)c2csc3ccccc23)cn1.
What is the InChIKey of N-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-1-methylpyrazole-4-sulfonamide?
The InChIKey is MTIROIOZXLVELP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O3S2/c1-17-8-10(6-15-17)22(19,20)16-7-13(18)12-9-21-14-5-3-2-4-11(12)14/h2-6,8-9,13,16,18H,7H2,1H3.
What are the key properties of N-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-1-methylpyrazole-4-sulfonamide?
N-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-1-methylpyrazole-4-sulfonamide has a molecular weight of 337.43 g/mol, XLogP of 1.65, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-1-methylpyrazole-4-sulfonamide is sourced from PubChem (CID 91630907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).