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

C19H21ClN4O3S — CID 24993879

IUPACN-[4-chloro-2-(4,5-dimethyl-1,2,4-triazol-3-yl)phenyl]-4-propan-2-yloxybenzenesulfonamide
SMILESCc1nnc(-c2cc(Cl)ccc2NS(=O)(=O)c2ccc(OC(C)C)cc2)n1C
InChIInChI=1S/C19H21ClN4O3S/c1-12(2)27-15-6-8-16(9-7-15)28(25,26)23-18-10-5-14(20)11-17(18)19-22-21-13(3)24(19)4/h5-12,23H,1-4H3
InChIKeyHRUJTZIOIQZZDG-UHFFFAOYSA-N
MW420.92 g/mol
LogP4.03
Rot. Bonds6

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

N-[4-chloro-2-(4,5-dimethyl-1,2,4-triazol-3-yl)phenyl]-4-propan-2-yloxybenzenesulfonamide (PubChem CID 24993879) has the molecular formula C19H21ClN4O3S and a molecular weight of 420.92 g/mol. Its IUPAC name is N-[4-chloro-2-(4,5-dimethyl-1,2,4-triazol-3-yl)phenyl]-4-propan-2-yloxybenzenesulfonamide.

Molecular Properties

Compound NameN-[4-chloro-2-(4,5-dimethyl-1,2,4-triazol-3-yl)phenyl]-4-propan-2-yloxybenzenesulfonamide
PubChem CID24993879
Molecular FormulaC19H21ClN4O3S
Molecular Weight420.92 g/mol
Exact Mass420.10
IUPAC NameN-[4-chloro-2-(4,5-dimethyl-1,2,4-triazol-3-yl)phenyl]-4-propan-2-yloxybenzenesulfonamide
SMILESCc1nnc(-c2cc(Cl)ccc2NS(=O)(=O)c2ccc(OC(C)C)cc2)n1C
InChIInChI=1S/C19H21ClN4O3S/c1-12(2)27-15-6-8-16(9-7-15)28(25,26)23-18-10-5-14(20)11-17(18)19-22-21-13(3)24(19)4/h5-12,23H,1-4H3
InChIKeyHRUJTZIOIQZZDG-UHFFFAOYSA-N
XLogP4.03
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.92
LogP ≤ 54.03
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-(4,5-dimethyl-1,2,4-triazol-3-yl)phenyl]-4-propan-2-yloxybenzenesulfonamide?
The IUPAC name of N-[4-chloro-2-(4,5-dimethyl-1,2,4-triazol-3-yl)phenyl]-4-propan-2-yloxybenzenesulfonamide (CID 24993879) is N-[4-chloro-2-(4,5-dimethyl-1,2,4-triazol-3-yl)phenyl]-4-propan-2-yloxybenzenesulfonamide.
What is the SMILES notation for N-[4-chloro-2-(4,5-dimethyl-1,2,4-triazol-3-yl)phenyl]-4-propan-2-yloxybenzenesulfonamide?
The canonical SMILES for N-[4-chloro-2-(4,5-dimethyl-1,2,4-triazol-3-yl)phenyl]-4-propan-2-yloxybenzenesulfonamide is Cc1nnc(-c2cc(Cl)ccc2NS(=O)(=O)c2ccc(OC(C)C)cc2)n1C.
What is the InChIKey of N-[4-chloro-2-(4,5-dimethyl-1,2,4-triazol-3-yl)phenyl]-4-propan-2-yloxybenzenesulfonamide?
The InChIKey is HRUJTZIOIQZZDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN4O3S/c1-12(2)27-15-6-8-16(9-7-15)28(25,26)23-18-10-5-14(20)11-17(18)19-22-21-13(3)24(19)4/h5-12,23H,1-4H3.
What are the key properties of N-[4-chloro-2-(4,5-dimethyl-1,2,4-triazol-3-yl)phenyl]-4-propan-2-yloxybenzenesulfonamide?
N-[4-chloro-2-(4,5-dimethyl-1,2,4-triazol-3-yl)phenyl]-4-propan-2-yloxybenzenesulfonamide has a molecular weight of 420.92 g/mol, XLogP of 4.03, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-2-(4,5-dimethyl-1,2,4-triazol-3-yl)phenyl]-4-propan-2-yloxybenzenesulfonamide is sourced from PubChem (CID 24993879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).