N-[2-[5-(azetidin-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]-4-chloro-5-fluorophenyl]-4-tert-butylbenzenesulfonamide

C23H27ClFN5O2S — CID 24992921

IUPACN-[2-[5-(azetidin-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]-4-chloro-5-fluorophenyl]-4-tert-butylbenzenesulfonamide
SMILESCn1c(CN2CCC2)nnc1-c1cc(Cl)c(F)cc1NS(=O)(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C23H27ClFN5O2S/c1-23(2,3)15-6-8-16(9-7-15)33(31,32)28-20-13-19(25)18(24)12-17(20)22-27-26-21(29(22)4)14-30-10-5-11-30/h6-9,12-13,28H,5,10-11,14H2,1-4H3
InChIKeyYHGIWWMYXGYCOR-UHFFFAOYSA-N
MW492.02 g/mol
LogP4.58
Rot. Bonds6

About N-[2-[5-(azetidin-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]-4-chloro-5-fluorophenyl]-4-tert-butylbenzenesulfonamide

N-[2-[5-(azetidin-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]-4-chloro-5-fluorophenyl]-4-tert-butylbenzenesulfonamide (PubChem CID 24992921) has the molecular formula C23H27ClFN5O2S and a molecular weight of 492.02 g/mol. Its IUPAC name is N-[2-[5-(azetidin-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]-4-chloro-5-fluorophenyl]-4-tert-butylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-[5-(azetidin-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]-4-chloro-5-fluorophenyl]-4-tert-butylbenzenesulfonamide
PubChem CID24992921
Molecular FormulaC23H27ClFN5O2S
Molecular Weight492.02 g/mol
Exact Mass491.16
IUPAC NameN-[2-[5-(azetidin-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]-4-chloro-5-fluorophenyl]-4-tert-butylbenzenesulfonamide
SMILESCn1c(CN2CCC2)nnc1-c1cc(Cl)c(F)cc1NS(=O)(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C23H27ClFN5O2S/c1-23(2,3)15-6-8-16(9-7-15)33(31,32)28-20-13-19(25)18(24)12-17(20)22-27-26-21(29(22)4)14-30-10-5-11-30/h6-9,12-13,28H,5,10-11,14H2,1-4H3
InChIKeyYHGIWWMYXGYCOR-UHFFFAOYSA-N
XLogP4.58
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.02
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-[5-(azetidin-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]-4-chloro-5-fluorophenyl]-4-tert-butylbenzenesulfonamide?
The IUPAC name of N-[2-[5-(azetidin-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]-4-chloro-5-fluorophenyl]-4-tert-butylbenzenesulfonamide (CID 24992921) is N-[2-[5-(azetidin-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]-4-chloro-5-fluorophenyl]-4-tert-butylbenzenesulfonamide.
What is the SMILES notation for N-[2-[5-(azetidin-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]-4-chloro-5-fluorophenyl]-4-tert-butylbenzenesulfonamide?
The canonical SMILES for N-[2-[5-(azetidin-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]-4-chloro-5-fluorophenyl]-4-tert-butylbenzenesulfonamide is Cn1c(CN2CCC2)nnc1-c1cc(Cl)c(F)cc1NS(=O)(=O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of N-[2-[5-(azetidin-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]-4-chloro-5-fluorophenyl]-4-tert-butylbenzenesulfonamide?
The InChIKey is YHGIWWMYXGYCOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClFN5O2S/c1-23(2,3)15-6-8-16(9-7-15)33(31,32)28-20-13-19(25)18(24)12-17(20)22-27-26-21(29(22)4)14-30-10-5-11-30/h6-9,12-13,28H,5,10-11,14H2,1-4H3.
What are the key properties of N-[2-[5-(azetidin-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]-4-chloro-5-fluorophenyl]-4-tert-butylbenzenesulfonamide?
N-[2-[5-(azetidin-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]-4-chloro-5-fluorophenyl]-4-tert-butylbenzenesulfonamide has a molecular weight of 492.02 g/mol, XLogP of 4.58, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[5-(azetidin-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]-4-chloro-5-fluorophenyl]-4-tert-butylbenzenesulfonamide is sourced from PubChem (CID 24992921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).