N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-2,3,4,5,6-pentamethylbenzenesulfonamide

C20H23ClN4O2S — CID 22771837

IUPACN-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-2,3,4,5,6-pentamethylbenzenesulfonamide
SMILESCc1c(C)c(C)c(S(=O)(=O)Nc2ncn(Cc3ccc(Cl)cc3)n2)c(C)c1C
InChIInChI=1S/C20H23ClN4O2S/c1-12-13(2)15(4)19(16(5)14(12)3)28(26,27)24-20-22-11-25(23-20)10-17-6-8-18(21)9-7-17/h6-9,11H,10H2,1-5H3,(H,23,24)
InChIKeyMQVFXRQCNPPPHI-UHFFFAOYSA-N
MW418.95 g/mol
LogP4.32
Rot. Bonds5

About N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-2,3,4,5,6-pentamethylbenzenesulfonamide

N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-2,3,4,5,6-pentamethylbenzenesulfonamide (PubChem CID 22771837) has the molecular formula C20H23ClN4O2S and a molecular weight of 418.95 g/mol. Its IUPAC name is N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-2,3,4,5,6-pentamethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-2,3,4,5,6-pentamethylbenzenesulfonamide
PubChem CID22771837
Molecular FormulaC20H23ClN4O2S
Molecular Weight418.95 g/mol
Exact Mass418.12
IUPAC NameN-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-2,3,4,5,6-pentamethylbenzenesulfonamide
SMILESCc1c(C)c(C)c(S(=O)(=O)Nc2ncn(Cc3ccc(Cl)cc3)n2)c(C)c1C
InChIInChI=1S/C20H23ClN4O2S/c1-12-13(2)15(4)19(16(5)14(12)3)28(26,27)24-20-22-11-25(23-20)10-17-6-8-18(21)9-7-17/h6-9,11H,10H2,1-5H3,(H,23,24)
InChIKeyMQVFXRQCNPPPHI-UHFFFAOYSA-N
XLogP4.32
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.95
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-3,5-dimethyl-1H-pyrazole-4-sulfonamide
CID 19582127
N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]benzenesulfonamide
CID 22771811
N-(1-benzyl-1,2,4-triazol-3-yl)-4-chlorobenzenesulfonamide
CID 19581941
N-[1-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]methanesulfonamide
CID 22771959
N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-1-(difluoromethyl)-5-methylpyrazole-4-sulfonamide
CID 46268338
N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
CID 20896504
N-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-1,3,5-trimethylpyrazole-4-sulfonamide
CID 22772007
N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-2,3,5,6-tetramethylbenzenesulfonamide
CID 22201717
1-(difluoromethyl)-N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3,5-dimethylpyrazole-4-sulfonamide
CID 19581972
1-[(4-chlorophenyl)methyl]-3-methyl-1,2,4-triazole
CID 174891258
N-(4-chlorophenyl)-2,3,4,5,6-pentamethylbenzenesulfonamide
CID 4644491
4-chloro-N-[1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-2,5-dimethylbenzenesulfonamide
CID 22772098

Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-2,3,4,5,6-pentamethylbenzenesulfonamide?
The IUPAC name of N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-2,3,4,5,6-pentamethylbenzenesulfonamide (CID 22771837) is N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-2,3,4,5,6-pentamethylbenzenesulfonamide.
What is the SMILES notation for N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-2,3,4,5,6-pentamethylbenzenesulfonamide?
The canonical SMILES for N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-2,3,4,5,6-pentamethylbenzenesulfonamide is Cc1c(C)c(C)c(S(=O)(=O)Nc2ncn(Cc3ccc(Cl)cc3)n2)c(C)c1C.
What is the InChIKey of N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-2,3,4,5,6-pentamethylbenzenesulfonamide?
The InChIKey is MQVFXRQCNPPPHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN4O2S/c1-12-13(2)15(4)19(16(5)14(12)3)28(26,27)24-20-22-11-25(23-20)10-17-6-8-18(21)9-7-17/h6-9,11H,10H2,1-5H3,(H,23,24).
What are the key properties of N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-2,3,4,5,6-pentamethylbenzenesulfonamide?
N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-2,3,4,5,6-pentamethylbenzenesulfonamide has a molecular weight of 418.95 g/mol, XLogP of 4.32, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-2,3,4,5,6-pentamethylbenzenesulfonamide is sourced from PubChem (CID 22771837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).