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

C23H31ClN6O2S — CID 143610137

IUPAC4-tert-butyl-N-[5-chloro-2-(4-methyl-5-piperidin-4-yl-1,5-dihydro-1,2,4-triazol-3-yl)-3-pyridinyl]benzenesulfonamide
SMILESCN1C(c2ncc(Cl)cc2NS(=O)(=O)c2ccc(C(C)(C)C)cc2)=NNC1C1CCNCC1
InChIInChI=1S/C23H31ClN6O2S/c1-23(2,3)16-5-7-18(8-6-16)33(31,32)29-19-13-17(24)14-26-20(19)22-28-27-21(30(22)4)15-9-11-25-12-10-15/h5-8,13-15,21,25,27,29H,9-12H2,1-4H3
InChIKeyLXNXHMFTSXUXFZ-UHFFFAOYSA-N
MW491.06 g/mol
LogP3.36
Rot. Bonds5

About 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

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 (PubChem CID 143610137) has the molecular formula C23H31ClN6O2S and a molecular weight of 491.06 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-tert-butyl-N-[5-chloro-2-(4-methyl-5-piperidin-4-yl-1,5-dihydro-1,2,4-triazol-3-yl)-3-pyridinyl]benzenesulfonamide
PubChem CID143610137
Molecular FormulaC23H31ClN6O2S
Molecular Weight491.06 g/mol
Exact Mass490.19
IUPAC Name4-tert-butyl-N-[5-chloro-2-(4-methyl-5-piperidin-4-yl-1,5-dihydro-1,2,4-triazol-3-yl)-3-pyridinyl]benzenesulfonamide
SMILESCN1C(c2ncc(Cl)cc2NS(=O)(=O)c2ccc(C(C)(C)C)cc2)=NNC1C1CCNCC1
InChIInChI=1S/C23H31ClN6O2S/c1-23(2,3)16-5-7-18(8-6-16)33(31,32)29-19-13-17(24)14-26-20(19)22-28-27-21(30(22)4)15-9-11-25-12-10-15/h5-8,13-15,21,25,27,29H,9-12H2,1-4H3
InChIKeyLXNXHMFTSXUXFZ-UHFFFAOYSA-N
XLogP3.36
TPSA98.72 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.06
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN1C(c2ncc(Cl)cc2NS(=O)(=O)c2ccc(C(C)(C)C)cc2)=NNC1C1CCNCC1.
What is the InChIKey of 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?
The InChIKey is LXNXHMFTSXUXFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31ClN6O2S/c1-23(2,3)16-5-7-18(8-6-16)33(31,32)29-19-13-17(24)14-26-20(19)22-28-27-21(30(22)4)15-9-11-25-12-10-15/h5-8,13-15,21,25,27,29H,9-12H2,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 491.06 g/mol, XLogP of 3.36, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 143610137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).