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

C14H15N3O3S2 — CID 100726343

IUPACN-[(2S)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-1-methylpyrazole-4-sulfonamide
SMILESCn1cc(S(=O)(=O)NC[C@@H](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/t13-/m1/s1
InChIKeyMTIROIOZXLVELP-CYBMUJFWSA-N
MW337.43 g/mol
LogP1.65
Rot. Bonds5

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

N-[(2S)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-1-methylpyrazole-4-sulfonamide (PubChem CID 100726343) has the molecular formula C14H15N3O3S2 and a molecular weight of 337.43 g/mol. Its IUPAC name is N-[(2S)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-1-methylpyrazole-4-sulfonamide.

Molecular Properties

Compound NameN-[(2S)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-1-methylpyrazole-4-sulfonamide
PubChem CID100726343
Molecular FormulaC14H15N3O3S2
Molecular Weight337.43 g/mol
Exact Mass337.06
IUPAC NameN-[(2S)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-1-methylpyrazole-4-sulfonamide
SMILESCn1cc(S(=O)(=O)NC[C@@H](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/t13-/m1/s1
InChIKeyMTIROIOZXLVELP-CYBMUJFWSA-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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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-1-methylpyrazole-4-sulfonamide?
The IUPAC name of N-[(2S)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-1-methylpyrazole-4-sulfonamide (CID 100726343) is N-[(2S)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-1-methylpyrazole-4-sulfonamide.
What is the SMILES notation for N-[(2S)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-1-methylpyrazole-4-sulfonamide?
The canonical SMILES for N-[(2S)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-1-methylpyrazole-4-sulfonamide is Cn1cc(S(=O)(=O)NC[C@@H](O)c2csc3ccccc23)cn1.
What is the InChIKey of N-[(2S)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-1-methylpyrazole-4-sulfonamide?
The InChIKey is MTIROIOZXLVELP-CYBMUJFWSA-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/t13-/m1/s1.
What are the key properties of N-[(2S)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-1-methylpyrazole-4-sulfonamide?
N-[(2S)-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-[(2S)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-1-methylpyrazole-4-sulfonamide is sourced from PubChem (CID 100726343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).