N-[4-chloro-2-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)phenyl]-4-propan-2-yloxybenzenesulfonamide

C20H23ClN4O3S — CID 24996066

IUPACN-[4-chloro-2-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)phenyl]-4-propan-2-yloxybenzenesulfonamide
SMILESCCn1c(C)nnc1-c1cc(Cl)ccc1NS(=O)(=O)c1ccc(OC(C)C)cc1
InChIInChI=1S/C20H23ClN4O3S/c1-5-25-14(4)22-23-20(25)18-12-15(21)6-11-19(18)24-29(26,27)17-9-7-16(8-10-17)28-13(2)3/h6-13,24H,5H2,1-4H3
InChIKeyBLZPTWYVYZETGU-UHFFFAOYSA-N
MW434.95 g/mol
LogP4.51
Rot. Bonds7

About N-[4-chloro-2-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)phenyl]-4-propan-2-yloxybenzenesulfonamide

N-[4-chloro-2-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)phenyl]-4-propan-2-yloxybenzenesulfonamide (PubChem CID 24996066) has the molecular formula C20H23ClN4O3S and a molecular weight of 434.95 g/mol. Its IUPAC name is N-[4-chloro-2-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)phenyl]-4-propan-2-yloxybenzenesulfonamide.

Molecular Properties

Compound NameN-[4-chloro-2-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)phenyl]-4-propan-2-yloxybenzenesulfonamide
PubChem CID24996066
Molecular FormulaC20H23ClN4O3S
Molecular Weight434.95 g/mol
Exact Mass434.12
IUPAC NameN-[4-chloro-2-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)phenyl]-4-propan-2-yloxybenzenesulfonamide
SMILESCCn1c(C)nnc1-c1cc(Cl)ccc1NS(=O)(=O)c1ccc(OC(C)C)cc1
InChIInChI=1S/C20H23ClN4O3S/c1-5-25-14(4)22-23-20(25)18-12-15(21)6-11-19(18)24-29(26,27)17-9-7-16(8-10-17)28-13(2)3/h6-13,24H,5H2,1-4H3
InChIKeyBLZPTWYVYZETGU-UHFFFAOYSA-N
XLogP4.51
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.95
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-2-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)phenyl]-4-propan-2-yloxybenzenesulfonamide?
The IUPAC name of N-[4-chloro-2-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)phenyl]-4-propan-2-yloxybenzenesulfonamide (CID 24996066) is N-[4-chloro-2-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)phenyl]-4-propan-2-yloxybenzenesulfonamide.
What is the SMILES notation for N-[4-chloro-2-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)phenyl]-4-propan-2-yloxybenzenesulfonamide?
The canonical SMILES for N-[4-chloro-2-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)phenyl]-4-propan-2-yloxybenzenesulfonamide is CCn1c(C)nnc1-c1cc(Cl)ccc1NS(=O)(=O)c1ccc(OC(C)C)cc1.
What is the InChIKey of N-[4-chloro-2-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)phenyl]-4-propan-2-yloxybenzenesulfonamide?
The InChIKey is BLZPTWYVYZETGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN4O3S/c1-5-25-14(4)22-23-20(25)18-12-15(21)6-11-19(18)24-29(26,27)17-9-7-16(8-10-17)28-13(2)3/h6-13,24H,5H2,1-4H3.
What are the key properties of N-[4-chloro-2-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)phenyl]-4-propan-2-yloxybenzenesulfonamide?
N-[4-chloro-2-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)phenyl]-4-propan-2-yloxybenzenesulfonamide has a molecular weight of 434.95 g/mol, XLogP of 4.51, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-2-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)phenyl]-4-propan-2-yloxybenzenesulfonamide is sourced from PubChem (CID 24996066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).