N-[2-[4-(azetidin-3-yl)-1,2,4-triazol-3-yl]-4-chlorophenyl]-4-tert-butylbenzenesulfonamide

C21H24ClN5O2S — CID 59303038

IUPACN-[2-[4-(azetidin-3-yl)-1,2,4-triazol-3-yl]-4-chlorophenyl]-4-tert-butylbenzenesulfonamide
SMILESCC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2-c2nncn2C2CNC2)cc1
InChIInChI=1S/C21H24ClN5O2S/c1-21(2,3)14-4-7-17(8-5-14)30(28,29)26-19-9-6-15(22)10-18(19)20-25-24-13-27(20)16-11-23-12-16/h4-10,13,16,23,26H,11-12H2,1-3H3
InChIKeyHQINKCHCVHMTLV-UHFFFAOYSA-N
MW445.98 g/mol
LogP3.84
Rot. Bonds5

About N-[2-[4-(azetidin-3-yl)-1,2,4-triazol-3-yl]-4-chlorophenyl]-4-tert-butylbenzenesulfonamide

N-[2-[4-(azetidin-3-yl)-1,2,4-triazol-3-yl]-4-chlorophenyl]-4-tert-butylbenzenesulfonamide (PubChem CID 59303038) has the molecular formula C21H24ClN5O2S and a molecular weight of 445.98 g/mol. Its IUPAC name is N-[2-[4-(azetidin-3-yl)-1,2,4-triazol-3-yl]-4-chlorophenyl]-4-tert-butylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-[4-(azetidin-3-yl)-1,2,4-triazol-3-yl]-4-chlorophenyl]-4-tert-butylbenzenesulfonamide
PubChem CID59303038
Molecular FormulaC21H24ClN5O2S
Molecular Weight445.98 g/mol
Exact Mass445.13
IUPAC NameN-[2-[4-(azetidin-3-yl)-1,2,4-triazol-3-yl]-4-chlorophenyl]-4-tert-butylbenzenesulfonamide
SMILESCC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2-c2nncn2C2CNC2)cc1
InChIInChI=1S/C21H24ClN5O2S/c1-21(2,3)14-4-7-17(8-5-14)30(28,29)26-19-9-6-15(22)10-18(19)20-25-24-13-27(20)16-11-23-12-16/h4-10,13,16,23,26H,11-12H2,1-3H3
InChIKeyHQINKCHCVHMTLV-UHFFFAOYSA-N
XLogP3.84
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.98
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-chloro-2-(4-pyrrolidin-3-yl-1,2,4-triazol-3-yl)phenyl]-4-propan-2-yloxybenzenesulfonamide;hydrochloride
CID 66905857
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-2-methylphenyl)benzenesulfonamide
CID 3644153
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
4-tert-butyl-N-[4-chloro-2-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]benzenesulfonamide
CID 24994499
4-tert-butyl-N-[4-chloro-2-(4-methylimidazol-1-yl)phenyl]benzenesulfonamide
CID 90309898
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
2-[(4-tert-butylphenyl)sulfonylamino]-5-chlorobenzoyl chloride
CID 86618346
4-tert-butyl-N-[4-chloro-2-(4,5-dimethyltriazol-1-yl)phenyl]benzenesulfonamide
CID 143780453
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-(1-methylpyrazolo[5,4-b]pyridin-3-yl)phenyl]benzenesulfonamide
CID 25134676
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

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(azetidin-3-yl)-1,2,4-triazol-3-yl]-4-chlorophenyl]-4-tert-butylbenzenesulfonamide?
The IUPAC name of N-[2-[4-(azetidin-3-yl)-1,2,4-triazol-3-yl]-4-chlorophenyl]-4-tert-butylbenzenesulfonamide (CID 59303038) is N-[2-[4-(azetidin-3-yl)-1,2,4-triazol-3-yl]-4-chlorophenyl]-4-tert-butylbenzenesulfonamide.
What is the SMILES notation for N-[2-[4-(azetidin-3-yl)-1,2,4-triazol-3-yl]-4-chlorophenyl]-4-tert-butylbenzenesulfonamide?
The canonical SMILES for N-[2-[4-(azetidin-3-yl)-1,2,4-triazol-3-yl]-4-chlorophenyl]-4-tert-butylbenzenesulfonamide is CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2-c2nncn2C2CNC2)cc1.
What is the InChIKey of N-[2-[4-(azetidin-3-yl)-1,2,4-triazol-3-yl]-4-chlorophenyl]-4-tert-butylbenzenesulfonamide?
The InChIKey is HQINKCHCVHMTLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN5O2S/c1-21(2,3)14-4-7-17(8-5-14)30(28,29)26-19-9-6-15(22)10-18(19)20-25-24-13-27(20)16-11-23-12-16/h4-10,13,16,23,26H,11-12H2,1-3H3.
What are the key properties of N-[2-[4-(azetidin-3-yl)-1,2,4-triazol-3-yl]-4-chlorophenyl]-4-tert-butylbenzenesulfonamide?
N-[2-[4-(azetidin-3-yl)-1,2,4-triazol-3-yl]-4-chlorophenyl]-4-tert-butylbenzenesulfonamide has a molecular weight of 445.98 g/mol, XLogP of 3.84, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(azetidin-3-yl)-1,2,4-triazol-3-yl]-4-chlorophenyl]-4-tert-butylbenzenesulfonamide is sourced from PubChem (CID 59303038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).