4-(ethylaminomethyl)-2-fluoro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide

C12H16FN5O2S — CID 106013479

IUPAC4-(ethylaminomethyl)-2-fluoro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
SMILESCCNCc1ccc(S(=O)(=O)NCc2ncn[nH]2)c(F)c1
InChIInChI=1S/C12H16FN5O2S/c1-2-14-6-9-3-4-11(10(13)5-9)21(19,20)17-7-12-15-8-16-18-12/h3-5,8,14,17H,2,6-7H2,1H3,(H,15,16,18)
InChIKeyJSLZIWPYPPKADZ-UHFFFAOYSA-N
MW313.36 g/mol
LogP0.53
Rot. Bonds7

About 4-(ethylaminomethyl)-2-fluoro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide

4-(ethylaminomethyl)-2-fluoro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide (PubChem CID 106013479) has the molecular formula C12H16FN5O2S and a molecular weight of 313.36 g/mol. Its IUPAC name is 4-(ethylaminomethyl)-2-fluoro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-(ethylaminomethyl)-2-fluoro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
PubChem CID106013479
Molecular FormulaC12H16FN5O2S
Molecular Weight313.36 g/mol
Exact Mass313.10
IUPAC Name4-(ethylaminomethyl)-2-fluoro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
SMILESCCNCc1ccc(S(=O)(=O)NCc2ncn[nH]2)c(F)c1
InChIInChI=1S/C12H16FN5O2S/c1-2-14-6-9-3-4-11(10(13)5-9)21(19,20)17-7-12-15-8-16-18-12/h3-5,8,14,17H,2,6-7H2,1H3,(H,15,16,18)
InChIKeyJSLZIWPYPPKADZ-UHFFFAOYSA-N
XLogP0.53
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 50.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2,4-difluoro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
CID 54883353
4-(ethylaminomethyl)-2-fluoro-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide
CID 106016137
2,5-difluoro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
CID 54883734
2-bromo-5-(ethylaminomethyl)-N-(1H-1,2,4-triazol-5-ylmethyl)furan-3-sulfonamide
CID 106013304
4-(ethylaminomethyl)-2-fluoro-N-(2-propan-2-yloxyethyl)benzenesulfonamide
CID 106077617
N-(cyclopropylmethyl)-4-(ethylaminomethyl)-2-fluorobenzenesulfonamide
CID 79190650
2-chloro-5-(methylaminomethyl)-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
CID 106013219
4-(propylaminomethyl)-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
CID 64531603
5-(propylaminomethyl)-N-(1H-1,2,4-triazol-5-ylmethyl)pyridine-2-sulfonamide
CID 106013375
4-chloro-3-(ethylaminomethyl)-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
CID 106013274
3-methoxy-4-(1H-1,2,4-triazol-5-ylmethylsulfamoyl)benzoic acid
CID 102694756
2-amino-4-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
CID 61113449

Frequently Asked Questions

What is the IUPAC name of 4-(ethylaminomethyl)-2-fluoro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide?
The IUPAC name of 4-(ethylaminomethyl)-2-fluoro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide (CID 106013479) is 4-(ethylaminomethyl)-2-fluoro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 4-(ethylaminomethyl)-2-fluoro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide?
The canonical SMILES for 4-(ethylaminomethyl)-2-fluoro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide is CCNCc1ccc(S(=O)(=O)NCc2ncn[nH]2)c(F)c1.
What is the InChIKey of 4-(ethylaminomethyl)-2-fluoro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide?
The InChIKey is JSLZIWPYPPKADZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FN5O2S/c1-2-14-6-9-3-4-11(10(13)5-9)21(19,20)17-7-12-15-8-16-18-12/h3-5,8,14,17H,2,6-7H2,1H3,(H,15,16,18).
What are the key properties of 4-(ethylaminomethyl)-2-fluoro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide?
4-(ethylaminomethyl)-2-fluoro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide has a molecular weight of 313.36 g/mol, XLogP of 0.53, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(ethylaminomethyl)-2-fluoro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 106013479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).