N-[(3S)-3-hydroxy-3-thiophen-2-ylpropyl]-1-methylimidazole-4-sulfonamide

C11H15N3O3S2 — CID 97355179

IUPACN-[(3S)-3-hydroxy-3-thiophen-2-ylpropyl]-1-methylimidazole-4-sulfonamide
SMILESCn1cnc(S(=O)(=O)NCC[C@H](O)c2cccs2)c1
InChIInChI=1S/C11H15N3O3S2/c1-14-7-11(12-8-14)19(16,17)13-5-4-9(15)10-3-2-6-18-10/h2-3,6-9,13,15H,4-5H2,1H3/t9-/m0/s1
InChIKeyHKENDJLYYUPDEF-VIFPVBQESA-N
MW301.39 g/mol
LogP0.88
Rot. Bonds6

About N-[(3S)-3-hydroxy-3-thiophen-2-ylpropyl]-1-methylimidazole-4-sulfonamide

N-[(3S)-3-hydroxy-3-thiophen-2-ylpropyl]-1-methylimidazole-4-sulfonamide (PubChem CID 97355179) has the molecular formula C11H15N3O3S2 and a molecular weight of 301.39 g/mol. Its IUPAC name is N-[(3S)-3-hydroxy-3-thiophen-2-ylpropyl]-1-methylimidazole-4-sulfonamide.

Molecular Properties

Compound NameN-[(3S)-3-hydroxy-3-thiophen-2-ylpropyl]-1-methylimidazole-4-sulfonamide
PubChem CID97355179
Molecular FormulaC11H15N3O3S2
Molecular Weight301.39 g/mol
Exact Mass301.06
IUPAC NameN-[(3S)-3-hydroxy-3-thiophen-2-ylpropyl]-1-methylimidazole-4-sulfonamide
SMILESCn1cnc(S(=O)(=O)NCC[C@H](O)c2cccs2)c1
InChIInChI=1S/C11H15N3O3S2/c1-14-7-11(12-8-14)19(16,17)13-5-4-9(15)10-3-2-6-18-10/h2-3,6-9,13,15H,4-5H2,1H3/t9-/m0/s1
InChIKeyHKENDJLYYUPDEF-VIFPVBQESA-N
XLogP0.88
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(S)-2-(1-methyl-4-imidazolylsulfonylamino)-1-(3-methyl-2-thienyl)-1-ethanol
CID 97355056
(R)-1-cyclopropyl-2-(1-methyl-4-imidazolylsulfonylamino)-1-(2-thienyl)-1-ethanol
CID 97355063
3-[(1-Methylimidazol-2-yl)methylamino]-1-thiophen-2-ylbutan-1-ol
CID 75436142
N-(2-hydroxy-2-thiophen-3-ylethyl)-1H-imidazole-5-sulfonamide
CID 75505721
3-Imidazol-1-yl-1-thiophen-2-ylpropan-1-ol
CID 53232024
2-(1-Imidazol-1-ylpropan-2-ylamino)-1-thiophen-2-ylethanol
CID 54958917
2-(2-Imidazol-1-ylethylamino)-1-thiophen-2-ylethanol
CID 61462951
2-(4-Imidazol-1-ylbutylamino)-1-thiophen-2-ylethanol
CID 61881732
2-[(1-Methylimidazol-2-yl)methylamino]-1-thiophen-2-ylethanol
CID 63296094
N-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-1-methylimidazole-4-sulfonamide
CID 64311611
N-[[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-1-methylimidazole-4-sulfonamide
CID 64312192
5-(hydroxymethyl)-N-methyl-N-[(1-methylimidazol-2-yl)methyl]thiophene-3-sulfonamide
CID 65738183

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-3-hydroxy-3-thiophen-2-ylpropyl]-1-methylimidazole-4-sulfonamide?
The IUPAC name of N-[(3S)-3-hydroxy-3-thiophen-2-ylpropyl]-1-methylimidazole-4-sulfonamide (CID 97355179) is N-[(3S)-3-hydroxy-3-thiophen-2-ylpropyl]-1-methylimidazole-4-sulfonamide.
What is the SMILES notation for N-[(3S)-3-hydroxy-3-thiophen-2-ylpropyl]-1-methylimidazole-4-sulfonamide?
The canonical SMILES for N-[(3S)-3-hydroxy-3-thiophen-2-ylpropyl]-1-methylimidazole-4-sulfonamide is Cn1cnc(S(=O)(=O)NCC[C@H](O)c2cccs2)c1.
What is the InChIKey of N-[(3S)-3-hydroxy-3-thiophen-2-ylpropyl]-1-methylimidazole-4-sulfonamide?
The InChIKey is HKENDJLYYUPDEF-VIFPVBQESA-N. The full InChI is InChI=1S/C11H15N3O3S2/c1-14-7-11(12-8-14)19(16,17)13-5-4-9(15)10-3-2-6-18-10/h2-3,6-9,13,15H,4-5H2,1H3/t9-/m0/s1.
What are the key properties of N-[(3S)-3-hydroxy-3-thiophen-2-ylpropyl]-1-methylimidazole-4-sulfonamide?
N-[(3S)-3-hydroxy-3-thiophen-2-ylpropyl]-1-methylimidazole-4-sulfonamide has a molecular weight of 301.39 g/mol, XLogP of 0.88, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-3-hydroxy-3-thiophen-2-ylpropyl]-1-methylimidazole-4-sulfonamide is sourced from PubChem (CID 97355179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).