3-bromo-5-(hydroxymethyl)-2-methyl-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide

C12H15BrN4O3S — CID 106002402

IUPAC3-bromo-5-(hydroxymethyl)-2-methyl-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
SMILESCc1c(Br)cc(CO)cc1S(=O)(=O)NCc1ncn(C)n1
InChIInChI=1S/C12H15BrN4O3S/c1-8-10(13)3-9(6-18)4-11(8)21(19,20)15-5-12-14-7-17(2)16-12/h3-4,7,15,18H,5-6H2,1-2H3
InChIKeyNPTBATJRNMEVPA-UHFFFAOYSA-N
MW375.25 g/mol
LogP0.86
Rot. Bonds5

About 3-bromo-5-(hydroxymethyl)-2-methyl-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide

3-bromo-5-(hydroxymethyl)-2-methyl-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide (PubChem CID 106002402) has the molecular formula C12H15BrN4O3S and a molecular weight of 375.25 g/mol. Its IUPAC name is 3-bromo-5-(hydroxymethyl)-2-methyl-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name3-bromo-5-(hydroxymethyl)-2-methyl-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
PubChem CID106002402
Molecular FormulaC12H15BrN4O3S
Molecular Weight375.25 g/mol
Exact Mass374.00
IUPAC Name3-bromo-5-(hydroxymethyl)-2-methyl-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
SMILESCc1c(Br)cc(CO)cc1S(=O)(=O)NCc1ncn(C)n1
InChIInChI=1S/C12H15BrN4O3S/c1-8-10(13)3-9(6-18)4-11(8)21(19,20)15-5-12-14-7-17(2)16-12/h3-4,7,15,18H,5-6H2,1-2H3
InChIKeyNPTBATJRNMEVPA-UHFFFAOYSA-N
XLogP0.86
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.25
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-bromo-5-(hydroxymethyl)-2-methyl-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide with MolForge

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Related Compounds

4-(aminomethyl)-2-bromo-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
CID 106093481
3-bromo-5-(hydroxymethyl)-2-methyl-N-[(3-methylthiophen-2-yl)methyl]benzenesulfonamide
CID 81480783
3-bromo-5-(hydroxymethyl)-N-(2-methoxyethyl)-2-methylbenzenesulfonamide
CID 81488279
3-bromo-5-(hydroxymethyl)-N-(2-methoxypropyl)-2-methylbenzenesulfonamide
CID 102701305
3-bromo-5-(hydroxymethyl)-2-methylbenzenesulfonamide
CID 81488124
5-(aminomethyl)-3-bromo-2-methyl-N-(2H-tetrazol-5-ylmethyl)benzenesulfonamide
CID 106051610
1-methyl-3-[(sulfamoylamino)methyl]-1,2,4-triazole
CID 103882779
3-amino-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
CID 104868500
3-bromo-2-methyl-5-(methylaminomethyl)-N-(1,3-thiazol-4-ylmethyl)benzenesulfonamide
CID 81481714
5-(aminomethyl)-3-bromo-N-(1H-imidazol-2-ylmethyl)-2-methylbenzenesulfonamide
CID 106069335
3-(ethylaminomethyl)-5-methyl-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1H-pyrazole-4-sulfonamide
CID 106093623
N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-2-[(propan-2-ylamino)methyl]thiophene-3-sulfonamide
CID 106093530

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(hydroxymethyl)-2-methyl-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide?
The IUPAC name of 3-bromo-5-(hydroxymethyl)-2-methyl-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide (CID 106002402) is 3-bromo-5-(hydroxymethyl)-2-methyl-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 3-bromo-5-(hydroxymethyl)-2-methyl-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide?
The canonical SMILES for 3-bromo-5-(hydroxymethyl)-2-methyl-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide is Cc1c(Br)cc(CO)cc1S(=O)(=O)NCc1ncn(C)n1.
What is the InChIKey of 3-bromo-5-(hydroxymethyl)-2-methyl-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide?
The InChIKey is NPTBATJRNMEVPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN4O3S/c1-8-10(13)3-9(6-18)4-11(8)21(19,20)15-5-12-14-7-17(2)16-12/h3-4,7,15,18H,5-6H2,1-2H3.
What are the key properties of 3-bromo-5-(hydroxymethyl)-2-methyl-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide?
3-bromo-5-(hydroxymethyl)-2-methyl-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide has a molecular weight of 375.25 g/mol, XLogP of 0.86, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(hydroxymethyl)-2-methyl-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 106002402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).