1-methyl-N-[[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methyl]imidazole-4-sulfonamide

C14H17N3O3S — CID 125443777

IUPAC1-methyl-N-[[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methyl]imidazole-4-sulfonamide
SMILESC[C@H]1Cc2cc(CNS(=O)(=O)c3cn(C)cn3)ccc2O1
InChIInChI=1S/C14H17N3O3S/c1-10-5-12-6-11(3-4-13(12)20-10)7-16-21(18,19)14-8-17(2)9-15-14/h3-4,6,8-10,16H,5,7H2,1-2H3/t10-/m0/s1
InChIKeyBLTBTHHQQXYZCE-JTQLQIEISA-N
MW307.38 g/mol
LogP1.22
Rot. Bonds4

About 1-methyl-N-[[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methyl]imidazole-4-sulfonamide

1-methyl-N-[[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methyl]imidazole-4-sulfonamide (PubChem CID 125443777) has the molecular formula C14H17N3O3S and a molecular weight of 307.38 g/mol. Its IUPAC name is 1-methyl-N-[[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methyl]imidazole-4-sulfonamide.

Molecular Properties

Compound Name1-methyl-N-[[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methyl]imidazole-4-sulfonamide
PubChem CID125443777
Molecular FormulaC14H17N3O3S
Molecular Weight307.38 g/mol
Exact Mass307.10
IUPAC Name1-methyl-N-[[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methyl]imidazole-4-sulfonamide
SMILESC[C@H]1Cc2cc(CNS(=O)(=O)c3cn(C)cn3)ccc2O1
InChIInChI=1S/C14H17N3O3S/c1-10-5-12-6-11(3-4-13(12)20-10)7-16-21(18,19)14-8-17(2)9-15-14/h3-4,6,8-10,16H,5,7H2,1-2H3/t10-/m0/s1
InChIKeyBLTBTHHQQXYZCE-JTQLQIEISA-N
XLogP1.22
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.38
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-[[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methyl]imidazole-4-sulfonamide?
The IUPAC name of 1-methyl-N-[[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methyl]imidazole-4-sulfonamide (CID 125443777) is 1-methyl-N-[[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methyl]imidazole-4-sulfonamide.
What is the SMILES notation for 1-methyl-N-[[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methyl]imidazole-4-sulfonamide?
The canonical SMILES for 1-methyl-N-[[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methyl]imidazole-4-sulfonamide is C[C@H]1Cc2cc(CNS(=O)(=O)c3cn(C)cn3)ccc2O1.
What is the InChIKey of 1-methyl-N-[[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methyl]imidazole-4-sulfonamide?
The InChIKey is BLTBTHHQQXYZCE-JTQLQIEISA-N. The full InChI is InChI=1S/C14H17N3O3S/c1-10-5-12-6-11(3-4-13(12)20-10)7-16-21(18,19)14-8-17(2)9-15-14/h3-4,6,8-10,16H,5,7H2,1-2H3/t10-/m0/s1.
What are the key properties of 1-methyl-N-[[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methyl]imidazole-4-sulfonamide?
1-methyl-N-[[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methyl]imidazole-4-sulfonamide has a molecular weight of 307.38 g/mol, XLogP of 1.22, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-[[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methyl]imidazole-4-sulfonamide is sourced from PubChem (CID 125443777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).