4-chloro-N-[1-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)-2-pyridin-3-ylethyl]benzenesulfonamide

C18H20ClN5O2S — CID 59438820

IUPAC4-chloro-N-[1-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)-2-pyridin-3-ylethyl]benzenesulfonamide
SMILESCCn1c(C)nnc1C(Cc1cccnc1)NS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C18H20ClN5O2S/c1-3-24-13(2)21-22-18(24)17(11-14-5-4-10-20-12-14)23-27(25,26)16-8-6-15(19)7-9-16/h4-10,12,17,23H,3,11H2,1-2H3
InChIKeyPHMZUEFLCBXZSA-UHFFFAOYSA-N
MW405.91 g/mol
LogP2.92
Rot. Bonds7

About 4-chloro-N-[1-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)-2-pyridin-3-ylethyl]benzenesulfonamide

4-chloro-N-[1-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)-2-pyridin-3-ylethyl]benzenesulfonamide (PubChem CID 59438820) has the molecular formula C18H20ClN5O2S and a molecular weight of 405.91 g/mol. Its IUPAC name is 4-chloro-N-[1-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)-2-pyridin-3-ylethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[1-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)-2-pyridin-3-ylethyl]benzenesulfonamide
PubChem CID59438820
Molecular FormulaC18H20ClN5O2S
Molecular Weight405.91 g/mol
Exact Mass405.10
IUPAC Name4-chloro-N-[1-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)-2-pyridin-3-ylethyl]benzenesulfonamide
SMILESCCn1c(C)nnc1C(Cc1cccnc1)NS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C18H20ClN5O2S/c1-3-24-13(2)21-22-18(24)17(11-14-5-4-10-20-12-14)23-27(25,26)16-8-6-15(19)7-9-16/h4-10,12,17,23H,3,11H2,1-2H3
InChIKeyPHMZUEFLCBXZSA-UHFFFAOYSA-N
XLogP2.92
TPSA89.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.91
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[1-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)-2-pyridin-3-ylethyl]benzenesulfonamide?
The IUPAC name of 4-chloro-N-[1-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)-2-pyridin-3-ylethyl]benzenesulfonamide (CID 59438820) is 4-chloro-N-[1-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)-2-pyridin-3-ylethyl]benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[1-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)-2-pyridin-3-ylethyl]benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[1-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)-2-pyridin-3-ylethyl]benzenesulfonamide is CCn1c(C)nnc1C(Cc1cccnc1)NS(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[1-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)-2-pyridin-3-ylethyl]benzenesulfonamide?
The InChIKey is PHMZUEFLCBXZSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN5O2S/c1-3-24-13(2)21-22-18(24)17(11-14-5-4-10-20-12-14)23-27(25,26)16-8-6-15(19)7-9-16/h4-10,12,17,23H,3,11H2,1-2H3.
What are the key properties of 4-chloro-N-[1-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)-2-pyridin-3-ylethyl]benzenesulfonamide?
4-chloro-N-[1-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)-2-pyridin-3-ylethyl]benzenesulfonamide has a molecular weight of 405.91 g/mol, XLogP of 2.92, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[1-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)-2-pyridin-3-ylethyl]benzenesulfonamide is sourced from PubChem (CID 59438820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).