4-tert-butyl-N-[6-chloro-2-[5-(methoxymethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]-3-pyridinyl]benzenesulfonamide

C22H28ClN5O3S — CID 86618354

IUPAC4-tert-butyl-N-[6-chloro-2-[5-(methoxymethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]-3-pyridinyl]benzenesulfonamide
SMILESCOCc1nnc(-c2nc(Cl)ccc2NS(=O)(=O)c2ccc(C(C)(C)C)cc2)n1C(C)C
InChIInChI=1S/C22H28ClN5O3S/c1-14(2)28-19(13-31-6)25-26-21(28)20-17(11-12-18(23)24-20)27-32(29,30)16-9-7-15(8-10-16)22(3,4)5/h7-12,14,27H,13H2,1-6H3
InChIKeyGNZOYSATTJLUNH-UHFFFAOYSA-N
MW478.02 g/mol
LogP4.82
Rot. Bonds7

About 4-tert-butyl-N-[6-chloro-2-[5-(methoxymethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]-3-pyridinyl]benzenesulfonamide

4-tert-butyl-N-[6-chloro-2-[5-(methoxymethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]-3-pyridinyl]benzenesulfonamide (PubChem CID 86618354) has the molecular formula C22H28ClN5O3S and a molecular weight of 478.02 g/mol. Its IUPAC name is 4-tert-butyl-N-[6-chloro-2-[5-(methoxymethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]-3-pyridinyl]benzenesulfonamide.

Molecular Properties

Compound Name4-tert-butyl-N-[6-chloro-2-[5-(methoxymethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]-3-pyridinyl]benzenesulfonamide
PubChem CID86618354
Molecular FormulaC22H28ClN5O3S
Molecular Weight478.02 g/mol
Exact Mass477.16
IUPAC Name4-tert-butyl-N-[6-chloro-2-[5-(methoxymethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]-3-pyridinyl]benzenesulfonamide
SMILESCOCc1nnc(-c2nc(Cl)ccc2NS(=O)(=O)c2ccc(C(C)(C)C)cc2)n1C(C)C
InChIInChI=1S/C22H28ClN5O3S/c1-14(2)28-19(13-31-6)25-26-21(28)20-17(11-12-18(23)24-20)27-32(29,30)16-9-7-15(8-10-16)22(3,4)5/h7-12,14,27H,13H2,1-6H3
InChIKeyGNZOYSATTJLUNH-UHFFFAOYSA-N
XLogP4.82
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.02
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

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-[5-chloro-2-[5-(2-hydroxypropan-2-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]-3-pyridinyl]benzenesulfonamide
CID 24804444
4-tert-butyl-N-[5-chloro-2-(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)-3-pyridinyl]benzenesulfonamide
CID 24804598
4-tert-butyl-N-(4-chloro-2-methylphenyl)benzenesulfonamide
CID 3644153
[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-(4,5-dimethyltriazol-1-yl)phenyl]benzenesulfonamide
CID 143780453
4-tert-butyl-N-[4-chloro-5-fluoro-2-[4-methyl-5-(methylsulfonylmethyl)-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide
CID 24997036
4-tert-butyl-N-[6-(propan-2-ylamino)pyridazin-3-yl]benzenesulfonamide
CID 113038031
N-[4-chloro-2-(5-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)phenyl]-4-propan-2-yloxybenzenesulfonamide
CID 24994500
[5-[2-[(4-tert-butylphenyl)sulfonylamino]-4-fluoro-5-methylphenyl]-4-methyl-1,2,4-triazol-3-yl]methyl acetate
CID 143613868
4-tert-butyl-N-pyrimidin-2-ylbenzenesulfonamide
CID 19683562
4-tert-butyl-N-(1-methoxypropan-2-yl)benzenesulfonamide
CID 42913111

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[6-chloro-2-[5-(methoxymethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]-3-pyridinyl]benzenesulfonamide?
The IUPAC name of 4-tert-butyl-N-[6-chloro-2-[5-(methoxymethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]-3-pyridinyl]benzenesulfonamide (CID 86618354) is 4-tert-butyl-N-[6-chloro-2-[5-(methoxymethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]-3-pyridinyl]benzenesulfonamide.
What is the SMILES notation for 4-tert-butyl-N-[6-chloro-2-[5-(methoxymethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]-3-pyridinyl]benzenesulfonamide?
The canonical SMILES for 4-tert-butyl-N-[6-chloro-2-[5-(methoxymethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]-3-pyridinyl]benzenesulfonamide is COCc1nnc(-c2nc(Cl)ccc2NS(=O)(=O)c2ccc(C(C)(C)C)cc2)n1C(C)C.
What is the InChIKey of 4-tert-butyl-N-[6-chloro-2-[5-(methoxymethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]-3-pyridinyl]benzenesulfonamide?
The InChIKey is GNZOYSATTJLUNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClN5O3S/c1-14(2)28-19(13-31-6)25-26-21(28)20-17(11-12-18(23)24-20)27-32(29,30)16-9-7-15(8-10-16)22(3,4)5/h7-12,14,27H,13H2,1-6H3.
What are the key properties of 4-tert-butyl-N-[6-chloro-2-[5-(methoxymethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]-3-pyridinyl]benzenesulfonamide?
4-tert-butyl-N-[6-chloro-2-[5-(methoxymethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]-3-pyridinyl]benzenesulfonamide has a molecular weight of 478.02 g/mol, XLogP of 4.82, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[6-chloro-2-[5-(methoxymethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]-3-pyridinyl]benzenesulfonamide is sourced from PubChem (CID 86618354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).