N-[(4-hydroxyoxan-4-yl)methyl]-1H-imidazole-5-sulfonamide

C9H15N3O4S — CID 81131168

IUPACN-[(4-hydroxyoxan-4-yl)methyl]-1H-imidazole-5-sulfonamide
SMILESO=S(=O)(NCC1(O)CCOCC1)c1cnc[nH]1
InChIInChI=1S/C9H15N3O4S/c13-9(1-3-16-4-2-9)6-12-17(14,15)8-5-10-7-11-8/h5,7,12-13H,1-4,6H2,(H,10,11)
InChIKeyITMNUUMABZSSIF-UHFFFAOYSA-N
MW261.30 g/mol
LogP-0.77
Rot. Bonds4

About N-[(4-hydroxyoxan-4-yl)methyl]-1H-imidazole-5-sulfonamide

N-[(4-hydroxyoxan-4-yl)methyl]-1H-imidazole-5-sulfonamide (PubChem CID 81131168) has the molecular formula C9H15N3O4S and a molecular weight of 261.30 g/mol. Its IUPAC name is N-[(4-hydroxyoxan-4-yl)methyl]-1H-imidazole-5-sulfonamide.

Molecular Properties

Compound NameN-[(4-hydroxyoxan-4-yl)methyl]-1H-imidazole-5-sulfonamide
PubChem CID81131168
Molecular FormulaC9H15N3O4S
Molecular Weight261.30 g/mol
Exact Mass261.08
IUPAC NameN-[(4-hydroxyoxan-4-yl)methyl]-1H-imidazole-5-sulfonamide
SMILESO=S(=O)(NCC1(O)CCOCC1)c1cnc[nH]1
InChIInChI=1S/C9H15N3O4S/c13-9(1-3-16-4-2-9)6-12-17(14,15)8-5-10-7-11-8/h5,7,12-13H,1-4,6H2,(H,10,11)
InChIKeyITMNUUMABZSSIF-UHFFFAOYSA-N
XLogP-0.77
TPSA104.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.30
LogP ≤ 5-0.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(4-hydroxyoxan-4-yl)methyl]-1H-imidazole-5-sulfonamide?
The IUPAC name of N-[(4-hydroxyoxan-4-yl)methyl]-1H-imidazole-5-sulfonamide (CID 81131168) is N-[(4-hydroxyoxan-4-yl)methyl]-1H-imidazole-5-sulfonamide.
What is the SMILES notation for N-[(4-hydroxyoxan-4-yl)methyl]-1H-imidazole-5-sulfonamide?
The canonical SMILES for N-[(4-hydroxyoxan-4-yl)methyl]-1H-imidazole-5-sulfonamide is O=S(=O)(NCC1(O)CCOCC1)c1cnc[nH]1.
What is the InChIKey of N-[(4-hydroxyoxan-4-yl)methyl]-1H-imidazole-5-sulfonamide?
The InChIKey is ITMNUUMABZSSIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O4S/c13-9(1-3-16-4-2-9)6-12-17(14,15)8-5-10-7-11-8/h5,7,12-13H,1-4,6H2,(H,10,11).
What are the key properties of N-[(4-hydroxyoxan-4-yl)methyl]-1H-imidazole-5-sulfonamide?
N-[(4-hydroxyoxan-4-yl)methyl]-1H-imidazole-5-sulfonamide has a molecular weight of 261.30 g/mol, XLogP of -0.77, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-hydroxyoxan-4-yl)methyl]-1H-imidazole-5-sulfonamide is sourced from PubChem (CID 81131168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).