2-bromo-5-(hydroxymethyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]furan-3-sulfonamide

C9H11BrN4O4S — CID 106283959

IUPAC2-bromo-5-(hydroxymethyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]furan-3-sulfonamide
SMILESCC(NS(=O)(=O)c1cc(CO)oc1Br)c1ncn[nH]1
InChIInChI=1S/C9H11BrN4O4S/c1-5(9-11-4-12-13-9)14-19(16,17)7-2-6(3-15)18-8(7)10/h2,4-5,14-15H,3H2,1H3,(H,11,12,13)
InChIKeyKKSKKLKYTDWXCG-UHFFFAOYSA-N
MW351.18 g/mol
LogP0.69
Rot. Bonds5

About 2-bromo-5-(hydroxymethyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]furan-3-sulfonamide

2-bromo-5-(hydroxymethyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]furan-3-sulfonamide (PubChem CID 106283959) has the molecular formula C9H11BrN4O4S and a molecular weight of 351.18 g/mol. Its IUPAC name is 2-bromo-5-(hydroxymethyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]furan-3-sulfonamide.

Molecular Properties

Compound Name2-bromo-5-(hydroxymethyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]furan-3-sulfonamide
PubChem CID106283959
Molecular FormulaC9H11BrN4O4S
Molecular Weight351.18 g/mol
Exact Mass349.97
IUPAC Name2-bromo-5-(hydroxymethyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]furan-3-sulfonamide
SMILESCC(NS(=O)(=O)c1cc(CO)oc1Br)c1ncn[nH]1
InChIInChI=1S/C9H11BrN4O4S/c1-5(9-11-4-12-13-9)14-19(16,17)7-2-6(3-15)18-8(7)10/h2,4-5,14-15H,3H2,1H3,(H,11,12,13)
InChIKeyKKSKKLKYTDWXCG-UHFFFAOYSA-N
XLogP0.69
TPSA121.11 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.18
LogP ≤ 50.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-bromo-5-(hydroxymethyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]thiophene-3-sulfonamide
CID 106283941
2-amino-4-bromo-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide
CID 106281139
2-chloro-5-(hydroxymethyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide
CID 106283886
2,5-dibromo-4-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide
CID 103943221
4-(hydroxymethyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide
CID 106283902
2-amino-4-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide
CID 106281114
4-bromo-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide
CID 103885398
2,3-difluoro-5-(hydroxymethyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide
CID 106283949
2-bromo-5-(ethylaminomethyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]thiophene-3-sulfonamide
CID 106283745
3-amino-4-[1-(1H-1,2,4-triazol-5-yl)ethylsulfamoyl]benzoic acid
CID 106281112
5-bromo-2-(methylamino)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyridine-3-sulfonamide
CID 106283477
5-(hydroxymethyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyridine-2-sulfonamide
CID 106283934

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-(hydroxymethyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]furan-3-sulfonamide?
The IUPAC name of 2-bromo-5-(hydroxymethyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]furan-3-sulfonamide (CID 106283959) is 2-bromo-5-(hydroxymethyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]furan-3-sulfonamide.
What is the SMILES notation for 2-bromo-5-(hydroxymethyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]furan-3-sulfonamide?
The canonical SMILES for 2-bromo-5-(hydroxymethyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]furan-3-sulfonamide is CC(NS(=O)(=O)c1cc(CO)oc1Br)c1ncn[nH]1.
What is the InChIKey of 2-bromo-5-(hydroxymethyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]furan-3-sulfonamide?
The InChIKey is KKSKKLKYTDWXCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrN4O4S/c1-5(9-11-4-12-13-9)14-19(16,17)7-2-6(3-15)18-8(7)10/h2,4-5,14-15H,3H2,1H3,(H,11,12,13).
What are the key properties of 2-bromo-5-(hydroxymethyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]furan-3-sulfonamide?
2-bromo-5-(hydroxymethyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]furan-3-sulfonamide has a molecular weight of 351.18 g/mol, XLogP of 0.69, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-(hydroxymethyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]furan-3-sulfonamide is sourced from PubChem (CID 106283959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).