2-chloro-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-4-fluorobenzenesulfonamide

C11H12ClFN4O2S — CID 47318721

IUPAC2-chloro-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-4-fluorobenzenesulfonamide
SMILESCCn1cnnc1CNS(=O)(=O)c1ccc(F)cc1Cl
InChIInChI=1S/C11H12ClFN4O2S/c1-2-17-7-14-16-11(17)6-15-20(18,19)10-4-3-8(13)5-9(10)12/h3-5,7,15H,2,6H2,1H3
InChIKeyVHBDHZFAGDLQBS-UHFFFAOYSA-N
MW318.76 g/mol
LogP1.57
Rot. Bonds5

About 2-chloro-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-4-fluorobenzenesulfonamide

2-chloro-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-4-fluorobenzenesulfonamide (PubChem CID 47318721) has the molecular formula C11H12ClFN4O2S and a molecular weight of 318.76 g/mol. Its IUPAC name is 2-chloro-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-4-fluorobenzenesulfonamide.

Molecular Properties

Compound Name2-chloro-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-4-fluorobenzenesulfonamide
PubChem CID47318721
Molecular FormulaC11H12ClFN4O2S
Molecular Weight318.76 g/mol
Exact Mass318.04
IUPAC Name2-chloro-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-4-fluorobenzenesulfonamide
SMILESCCn1cnnc1CNS(=O)(=O)c1ccc(F)cc1Cl
InChIInChI=1S/C11H12ClFN4O2S/c1-2-17-7-14-16-11(17)6-15-20(18,19)10-4-3-8(13)5-9(10)12/h3-5,7,15H,2,6H2,1H3
InChIKeyVHBDHZFAGDLQBS-UHFFFAOYSA-N
XLogP1.57
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.76
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

CID 57699087
CID 57699087
CID 118729159
CID 118729159
CID 118729162
CID 118729162
CID 118729163
CID 118729163
CID 1475294
CID 1475294
CID 6499828
CID 6499828
CID 59438740
CID 59438740
CID 59438807
CID 59438807
CID 1476077
CID 1476077
CID 91905012
CID 91905012
CID 91905052
CID 91905052
CID 118729164
CID 118729164

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-4-fluorobenzenesulfonamide?
The IUPAC name of 2-chloro-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-4-fluorobenzenesulfonamide (CID 47318721) is 2-chloro-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-4-fluorobenzenesulfonamide.
What is the SMILES notation for 2-chloro-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-4-fluorobenzenesulfonamide?
The canonical SMILES for 2-chloro-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-4-fluorobenzenesulfonamide is CCn1cnnc1CNS(=O)(=O)c1ccc(F)cc1Cl.
What is the InChIKey of 2-chloro-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-4-fluorobenzenesulfonamide?
The InChIKey is VHBDHZFAGDLQBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClFN4O2S/c1-2-17-7-14-16-11(17)6-15-20(18,19)10-4-3-8(13)5-9(10)12/h3-5,7,15H,2,6H2,1H3.
What are the key properties of 2-chloro-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-4-fluorobenzenesulfonamide?
2-chloro-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-4-fluorobenzenesulfonamide has a molecular weight of 318.76 g/mol, XLogP of 1.57, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-4-fluorobenzenesulfonamide is sourced from PubChem (CID 47318721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).