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

C18H20ClN5O3S — CID 24804947

IUPAC4-chloro-N-[1-(4-ethyl-5-methoxy-1,2,4-triazol-3-yl)-2-pyridin-2-ylethyl]benzenesulfonamide
SMILESCCn1c(OC)nnc1C(Cc1ccccn1)NS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C18H20ClN5O3S/c1-3-24-17(21-22-18(24)27-2)16(12-14-6-4-5-11-20-14)23-28(25,26)15-9-7-13(19)8-10-15/h4-11,16,23H,3,12H2,1-2H3
InChIKeyNROVLFBSEBBYQT-UHFFFAOYSA-N
MW421.91 g/mol
LogP2.62
Rot. Bonds8

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

4-chloro-N-[1-(4-ethyl-5-methoxy-1,2,4-triazol-3-yl)-2-pyridin-2-ylethyl]benzenesulfonamide (PubChem CID 24804947) has the molecular formula C18H20ClN5O3S and a molecular weight of 421.91 g/mol. Its IUPAC name is 4-chloro-N-[1-(4-ethyl-5-methoxy-1,2,4-triazol-3-yl)-2-pyridin-2-ylethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[1-(4-ethyl-5-methoxy-1,2,4-triazol-3-yl)-2-pyridin-2-ylethyl]benzenesulfonamide
PubChem CID24804947
Molecular FormulaC18H20ClN5O3S
Molecular Weight421.91 g/mol
Exact Mass421.10
IUPAC Name4-chloro-N-[1-(4-ethyl-5-methoxy-1,2,4-triazol-3-yl)-2-pyridin-2-ylethyl]benzenesulfonamide
SMILESCCn1c(OC)nnc1C(Cc1ccccn1)NS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C18H20ClN5O3S/c1-3-24-17(21-22-18(24)27-2)16(12-14-6-4-5-11-20-14)23-28(25,26)15-9-7-13(19)8-10-15/h4-11,16,23H,3,12H2,1-2H3
InChIKeyNROVLFBSEBBYQT-UHFFFAOYSA-N
XLogP2.62
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.91
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[1-(4-ethyl-5-methoxy-1,2,4-triazol-3-yl)-2-pyridin-2-ylethyl]benzenesulfonamide?
The IUPAC name of 4-chloro-N-[1-(4-ethyl-5-methoxy-1,2,4-triazol-3-yl)-2-pyridin-2-ylethyl]benzenesulfonamide (CID 24804947) is 4-chloro-N-[1-(4-ethyl-5-methoxy-1,2,4-triazol-3-yl)-2-pyridin-2-ylethyl]benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[1-(4-ethyl-5-methoxy-1,2,4-triazol-3-yl)-2-pyridin-2-ylethyl]benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[1-(4-ethyl-5-methoxy-1,2,4-triazol-3-yl)-2-pyridin-2-ylethyl]benzenesulfonamide is CCn1c(OC)nnc1C(Cc1ccccn1)NS(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[1-(4-ethyl-5-methoxy-1,2,4-triazol-3-yl)-2-pyridin-2-ylethyl]benzenesulfonamide?
The InChIKey is NROVLFBSEBBYQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN5O3S/c1-3-24-17(21-22-18(24)27-2)16(12-14-6-4-5-11-20-14)23-28(25,26)15-9-7-13(19)8-10-15/h4-11,16,23H,3,12H2,1-2H3.
What are the key properties of 4-chloro-N-[1-(4-ethyl-5-methoxy-1,2,4-triazol-3-yl)-2-pyridin-2-ylethyl]benzenesulfonamide?
4-chloro-N-[1-(4-ethyl-5-methoxy-1,2,4-triazol-3-yl)-2-pyridin-2-ylethyl]benzenesulfonamide has a molecular weight of 421.91 g/mol, XLogP of 2.62, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[1-(4-ethyl-5-methoxy-1,2,4-triazol-3-yl)-2-pyridin-2-ylethyl]benzenesulfonamide is sourced from PubChem (CID 24804947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).