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

C20H23ClN4O3S — CID 59303054

IUPACN-[4-chloro-2-(4-propan-2-yl-1,2,4-triazol-3-yl)phenyl]-4-propan-2-yloxybenzenesulfonamide
SMILESCC(C)Oc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2-c2nncn2C(C)C)cc1
InChIInChI=1S/C20H23ClN4O3S/c1-13(2)25-12-22-23-20(25)18-11-15(21)5-10-19(18)24-29(26,27)17-8-6-16(7-9-17)28-14(3)4/h5-14,24H,1-4H3
InChIKeyQWPUJAXFMRPZMS-UHFFFAOYSA-N
MW434.95 g/mol
LogP4.77
Rot. Bonds7

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

N-[4-chloro-2-(4-propan-2-yl-1,2,4-triazol-3-yl)phenyl]-4-propan-2-yloxybenzenesulfonamide (PubChem CID 59303054) has the molecular formula C20H23ClN4O3S and a molecular weight of 434.95 g/mol. Its IUPAC name is N-[4-chloro-2-(4-propan-2-yl-1,2,4-triazol-3-yl)phenyl]-4-propan-2-yloxybenzenesulfonamide.

Molecular Properties

Compound NameN-[4-chloro-2-(4-propan-2-yl-1,2,4-triazol-3-yl)phenyl]-4-propan-2-yloxybenzenesulfonamide
PubChem CID59303054
Molecular FormulaC20H23ClN4O3S
Molecular Weight434.95 g/mol
Exact Mass434.12
IUPAC NameN-[4-chloro-2-(4-propan-2-yl-1,2,4-triazol-3-yl)phenyl]-4-propan-2-yloxybenzenesulfonamide
SMILESCC(C)Oc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2-c2nncn2C(C)C)cc1
InChIInChI=1S/C20H23ClN4O3S/c1-13(2)25-12-22-23-20(25)18-11-15(21)5-10-19(18)24-29(26,27)17-8-6-16(7-9-17)28-14(3)4/h5-14,24H,1-4H3
InChIKeyQWPUJAXFMRPZMS-UHFFFAOYSA-N
XLogP4.77
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 ≤ 54.77
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-propan-2-yl-1,2,4-triazol-3-yl)phenyl]-4-propan-2-yloxybenzenesulfonamide?
The IUPAC name of N-[4-chloro-2-(4-propan-2-yl-1,2,4-triazol-3-yl)phenyl]-4-propan-2-yloxybenzenesulfonamide (CID 59303054) is N-[4-chloro-2-(4-propan-2-yl-1,2,4-triazol-3-yl)phenyl]-4-propan-2-yloxybenzenesulfonamide.
What is the SMILES notation for N-[4-chloro-2-(4-propan-2-yl-1,2,4-triazol-3-yl)phenyl]-4-propan-2-yloxybenzenesulfonamide?
The canonical SMILES for N-[4-chloro-2-(4-propan-2-yl-1,2,4-triazol-3-yl)phenyl]-4-propan-2-yloxybenzenesulfonamide is CC(C)Oc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2-c2nncn2C(C)C)cc1.
What is the InChIKey of N-[4-chloro-2-(4-propan-2-yl-1,2,4-triazol-3-yl)phenyl]-4-propan-2-yloxybenzenesulfonamide?
The InChIKey is QWPUJAXFMRPZMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN4O3S/c1-13(2)25-12-22-23-20(25)18-11-15(21)5-10-19(18)24-29(26,27)17-8-6-16(7-9-17)28-14(3)4/h5-14,24H,1-4H3.
What are the key properties of N-[4-chloro-2-(4-propan-2-yl-1,2,4-triazol-3-yl)phenyl]-4-propan-2-yloxybenzenesulfonamide?
N-[4-chloro-2-(4-propan-2-yl-1,2,4-triazol-3-yl)phenyl]-4-propan-2-yloxybenzenesulfonamide has a molecular weight of 434.95 g/mol, XLogP of 4.77, 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-propan-2-yl-1,2,4-triazol-3-yl)phenyl]-4-propan-2-yloxybenzenesulfonamide is sourced from PubChem (CID 59303054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).