N-[(2R)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-1-methyl-2-propan-2-ylimidazole-4-sulfonamide

C17H21N3O3S2 — CID 100726241

IUPACN-[(2R)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-1-methyl-2-propan-2-ylimidazole-4-sulfonamide
SMILESCC(C)c1nc(S(=O)(=O)NC[C@H](O)c2csc3ccccc23)cn1C
InChIInChI=1S/C17H21N3O3S2/c1-11(2)17-19-16(9-20(17)3)25(22,23)18-8-14(21)13-10-24-15-7-5-4-6-12(13)15/h4-7,9-11,14,18,21H,8H2,1-3H3/t14-/m0/s1
InChIKeyLLPKXBXBLMSUOD-AWEZNQCLSA-N
MW379.51 g/mol
LogP2.77
Rot. Bonds6

About N-[(2R)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-1-methyl-2-propan-2-ylimidazole-4-sulfonamide

N-[(2R)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-1-methyl-2-propan-2-ylimidazole-4-sulfonamide (PubChem CID 100726241) has the molecular formula C17H21N3O3S2 and a molecular weight of 379.51 g/mol. Its IUPAC name is N-[(2R)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-1-methyl-2-propan-2-ylimidazole-4-sulfonamide.

Molecular Properties

Compound NameN-[(2R)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-1-methyl-2-propan-2-ylimidazole-4-sulfonamide
PubChem CID100726241
Molecular FormulaC17H21N3O3S2
Molecular Weight379.51 g/mol
Exact Mass379.10
IUPAC NameN-[(2R)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-1-methyl-2-propan-2-ylimidazole-4-sulfonamide
SMILESCC(C)c1nc(S(=O)(=O)NC[C@H](O)c2csc3ccccc23)cn1C
InChIInChI=1S/C17H21N3O3S2/c1-11(2)17-19-16(9-20(17)3)25(22,23)18-8-14(21)13-10-24-15-7-5-4-6-12(13)15/h4-7,9-11,14,18,21H,8H2,1-3H3/t14-/m0/s1
InChIKeyLLPKXBXBLMSUOD-AWEZNQCLSA-N
XLogP2.77
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.51
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-1-methyl-2-propan-2-ylimidazole-4-sulfonamide?
The IUPAC name of N-[(2R)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-1-methyl-2-propan-2-ylimidazole-4-sulfonamide (CID 100726241) is N-[(2R)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-1-methyl-2-propan-2-ylimidazole-4-sulfonamide.
What is the SMILES notation for N-[(2R)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-1-methyl-2-propan-2-ylimidazole-4-sulfonamide?
The canonical SMILES for N-[(2R)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-1-methyl-2-propan-2-ylimidazole-4-sulfonamide is CC(C)c1nc(S(=O)(=O)NC[C@H](O)c2csc3ccccc23)cn1C.
What is the InChIKey of N-[(2R)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-1-methyl-2-propan-2-ylimidazole-4-sulfonamide?
The InChIKey is LLPKXBXBLMSUOD-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H21N3O3S2/c1-11(2)17-19-16(9-20(17)3)25(22,23)18-8-14(21)13-10-24-15-7-5-4-6-12(13)15/h4-7,9-11,14,18,21H,8H2,1-3H3/t14-/m0/s1.
What are the key properties of N-[(2R)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-1-methyl-2-propan-2-ylimidazole-4-sulfonamide?
N-[(2R)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-1-methyl-2-propan-2-ylimidazole-4-sulfonamide has a molecular weight of 379.51 g/mol, XLogP of 2.77, 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]-1-methyl-2-propan-2-ylimidazole-4-sulfonamide is sourced from PubChem (CID 100726241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).