4-tert-butyl-N-[4-chloro-5-fluoro-2-(4-methyl-5-piperidin-3-yl-1,2,4-triazol-3-yl)phenyl]benzenesulfonamide

C24H29ClFN5O2S — CID 59302991

IUPAC4-tert-butyl-N-[4-chloro-5-fluoro-2-(4-methyl-5-piperidin-3-yl-1,2,4-triazol-3-yl)phenyl]benzenesulfonamide
SMILESCn1c(-c2cc(Cl)c(F)cc2NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nnc1C1CCCNC1
InChIInChI=1S/C24H29ClFN5O2S/c1-24(2,3)16-7-9-17(10-8-16)34(32,33)30-21-13-20(26)19(25)12-18(21)23-29-28-22(31(23)4)15-6-5-11-27-14-15/h7-10,12-13,15,27,30H,5-6,11,14H2,1-4H3
InChIKeyRWTIJEKJQKNISM-UHFFFAOYSA-N
MW506.05 g/mol
LogP4.84
Rot. Bonds5

About 4-tert-butyl-N-[4-chloro-5-fluoro-2-(4-methyl-5-piperidin-3-yl-1,2,4-triazol-3-yl)phenyl]benzenesulfonamide

4-tert-butyl-N-[4-chloro-5-fluoro-2-(4-methyl-5-piperidin-3-yl-1,2,4-triazol-3-yl)phenyl]benzenesulfonamide (PubChem CID 59302991) has the molecular formula C24H29ClFN5O2S and a molecular weight of 506.05 g/mol. Its IUPAC name is 4-tert-butyl-N-[4-chloro-5-fluoro-2-(4-methyl-5-piperidin-3-yl-1,2,4-triazol-3-yl)phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-tert-butyl-N-[4-chloro-5-fluoro-2-(4-methyl-5-piperidin-3-yl-1,2,4-triazol-3-yl)phenyl]benzenesulfonamide
PubChem CID59302991
Molecular FormulaC24H29ClFN5O2S
Molecular Weight506.05 g/mol
Exact Mass505.17
IUPAC Name4-tert-butyl-N-[4-chloro-5-fluoro-2-(4-methyl-5-piperidin-3-yl-1,2,4-triazol-3-yl)phenyl]benzenesulfonamide
SMILESCn1c(-c2cc(Cl)c(F)cc2NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nnc1C1CCCNC1
InChIInChI=1S/C24H29ClFN5O2S/c1-24(2,3)16-7-9-17(10-8-16)34(32,33)30-21-13-20(26)19(25)12-18(21)23-29-28-22(31(23)4)15-6-5-11-27-14-15/h7-10,12-13,15,27,30H,5-6,11,14H2,1-4H3
InChIKeyRWTIJEKJQKNISM-UHFFFAOYSA-N
XLogP4.84
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.05
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-tert-butyl-N-[4-chloro-5-fluoro-2-[4-methyl-5-(oxolan-3-yl)-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide
CID 24992256
4-tert-butyl-N-[4-chloro-2-[5-ethyl-4-[(3S)-pyrrolidin-3-yl]-1,2,4-triazol-3-yl]-5-fluorophenyl]benzenesulfonamide
CID 59303077
4-tert-butyl-N-[4-chloro-5-fluoro-2-[4-methyl-5-(methylsulfonylmethyl)-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide
CID 24997036
[5-[2-[(4-tert-butylphenyl)sulfonylamino]-5-chloro-4-fluorophenyl]-4-methyl-1,2,4-triazol-3-yl]methyl acetate
CID 66908454
4-tert-butyl-N-[4-chloro-2-[5-(2,3-dihydrofuran-4-yl)-4-methyl-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide
CID 70892106
N-[2-[4-(azetidin-3-yl)-1,2,4-triazol-3-yl]-4-chlorophenyl]-4-tert-butylbenzenesulfonamide
CID 59303038
[5-[2-[(4-tert-butylphenyl)sulfonylamino]-4-fluoro-5-methylphenyl]-4-methyl-1,2,4-triazol-3-yl]methyl acetate
CID 143613868
5-[2-[(4-tert-butylphenyl)sulfamoyl]-5-chloro-4-fluorophenyl]-4-methyl-1,2,4-triazole-3-carboxamide
CID 142699566
4-tert-butyl-N-[5-chloro-2-(5-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)phenyl]benzenesulfonamide
CID 59302990
4-tert-butyl-N-[4-chloro-2-[5-methyl-4-(1H-pyrazol-5-yl)-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide
CID 24994193
4-tert-butyl-N-[4-chloro-5-fluoro-2-[3-(oxan-2-yl)-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide
CID 91498960
4-tert-butyl-N-[5-chloro-2-(4-methyl-5-piperidin-4-yl-1,5-dihydro-1,2,4-triazol-3-yl)-3-pyridinyl]benzenesulfonamide
CID 143610137

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[4-chloro-5-fluoro-2-(4-methyl-5-piperidin-3-yl-1,2,4-triazol-3-yl)phenyl]benzenesulfonamide?
The IUPAC name of 4-tert-butyl-N-[4-chloro-5-fluoro-2-(4-methyl-5-piperidin-3-yl-1,2,4-triazol-3-yl)phenyl]benzenesulfonamide (CID 59302991) is 4-tert-butyl-N-[4-chloro-5-fluoro-2-(4-methyl-5-piperidin-3-yl-1,2,4-triazol-3-yl)phenyl]benzenesulfonamide.
What is the SMILES notation for 4-tert-butyl-N-[4-chloro-5-fluoro-2-(4-methyl-5-piperidin-3-yl-1,2,4-triazol-3-yl)phenyl]benzenesulfonamide?
The canonical SMILES for 4-tert-butyl-N-[4-chloro-5-fluoro-2-(4-methyl-5-piperidin-3-yl-1,2,4-triazol-3-yl)phenyl]benzenesulfonamide is Cn1c(-c2cc(Cl)c(F)cc2NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nnc1C1CCCNC1.
What is the InChIKey of 4-tert-butyl-N-[4-chloro-5-fluoro-2-(4-methyl-5-piperidin-3-yl-1,2,4-triazol-3-yl)phenyl]benzenesulfonamide?
The InChIKey is RWTIJEKJQKNISM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClFN5O2S/c1-24(2,3)16-7-9-17(10-8-16)34(32,33)30-21-13-20(26)19(25)12-18(21)23-29-28-22(31(23)4)15-6-5-11-27-14-15/h7-10,12-13,15,27,30H,5-6,11,14H2,1-4H3.
What are the key properties of 4-tert-butyl-N-[4-chloro-5-fluoro-2-(4-methyl-5-piperidin-3-yl-1,2,4-triazol-3-yl)phenyl]benzenesulfonamide?
4-tert-butyl-N-[4-chloro-5-fluoro-2-(4-methyl-5-piperidin-3-yl-1,2,4-triazol-3-yl)phenyl]benzenesulfonamide has a molecular weight of 506.05 g/mol, XLogP of 4.84, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[4-chloro-5-fluoro-2-(4-methyl-5-piperidin-3-yl-1,2,4-triazol-3-yl)phenyl]benzenesulfonamide is sourced from PubChem (CID 59302991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).