5-amino-2,3-difluoro-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzenesulfonamide

C11H13F2N5O2S — CID 65022286

IUPAC5-amino-2,3-difluoro-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
SMILESCc1nc(CN(C)S(=O)(=O)c2cc(N)cc(F)c2F)n[nH]1
InChIInChI=1S/C11H13F2N5O2S/c1-6-15-10(17-16-6)5-18(2)21(19,20)9-4-7(14)3-8(12)11(9)13/h3-4H,5,14H2,1-2H3,(H,15,16,17)
InChIKeyWIOGIASUURQHQO-UHFFFAOYSA-N
MW317.32 g/mol
LogP0.79
Rot. Bonds4

About 5-amino-2,3-difluoro-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzenesulfonamide

5-amino-2,3-difluoro-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzenesulfonamide (PubChem CID 65022286) has the molecular formula C11H13F2N5O2S and a molecular weight of 317.32 g/mol. Its IUPAC name is 5-amino-2,3-difluoro-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name5-amino-2,3-difluoro-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
PubChem CID65022286
Molecular FormulaC11H13F2N5O2S
Molecular Weight317.32 g/mol
Exact Mass317.08
IUPAC Name5-amino-2,3-difluoro-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
SMILESCc1nc(CN(C)S(=O)(=O)c2cc(N)cc(F)c2F)n[nH]1
InChIInChI=1S/C11H13F2N5O2S/c1-6-15-10(17-16-6)5-18(2)21(19,20)9-4-7(14)3-8(12)11(9)13/h3-4H,5,14H2,1-2H3,(H,15,16,17)
InChIKeyWIOGIASUURQHQO-UHFFFAOYSA-N
XLogP0.79
TPSA104.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.32
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-3-piperidin-1-ylsulfonylaniline
CID 86788944
4-(dimethylamino)-N-[[3-(dimethylamino)-1H-1,2,4-triazol-5-yl]methyl]benzenesulfonamide
CID 138018064
N-(2,6-difluorophenyl)-5-methyl-1,2,4-triazole-3-sulphonamide
CID 19872296
3-amino-5-fluoro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
CID 55205304
2-fluoro-5-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
CID 60982692
2,4-difluoro-5-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
CID 60983327
4-fluoro-3-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
CID 60983705
2-amino-4-fluoro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
CID 61111194
3-amino-4-fluoro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
CID 61111564
4-amino-2,6-difluoro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
CID 61111748
5-amino-2,4-difluoro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
CID 61111935
2-amino-5-fluoro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
CID 61111937

Frequently Asked Questions

What is the IUPAC name of 5-amino-2,3-difluoro-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzenesulfonamide?
The IUPAC name of 5-amino-2,3-difluoro-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzenesulfonamide (CID 65022286) is 5-amino-2,3-difluoro-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 5-amino-2,3-difluoro-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzenesulfonamide?
The canonical SMILES for 5-amino-2,3-difluoro-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzenesulfonamide is Cc1nc(CN(C)S(=O)(=O)c2cc(N)cc(F)c2F)n[nH]1.
What is the InChIKey of 5-amino-2,3-difluoro-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzenesulfonamide?
The InChIKey is WIOGIASUURQHQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F2N5O2S/c1-6-15-10(17-16-6)5-18(2)21(19,20)9-4-7(14)3-8(12)11(9)13/h3-4H,5,14H2,1-2H3,(H,15,16,17).
What are the key properties of 5-amino-2,3-difluoro-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzenesulfonamide?
5-amino-2,3-difluoro-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzenesulfonamide has a molecular weight of 317.32 g/mol, XLogP of 0.79, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2,3-difluoro-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 65022286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).