N-tert-butyl-N-[4-chloro-2-(4-ethyl-1,2,4-triazol-3-yl)-3-fluorophenyl]benzenesulfonamide

C20H22ClFN4O2S — CID 142699542

IUPACN-tert-butyl-N-[4-chloro-2-(4-ethyl-1,2,4-triazol-3-yl)-3-fluorophenyl]benzenesulfonamide
SMILESCCn1cnnc1-c1c(N(C(C)(C)C)S(=O)(=O)c2ccccc2)ccc(Cl)c1F
InChIInChI=1S/C20H22ClFN4O2S/c1-5-25-13-23-24-19(25)17-16(12-11-15(21)18(17)22)26(20(2,3)4)29(27,28)14-9-7-6-8-10-14/h6-13H,5H2,1-4H3
InChIKeyVZBOSWGHZDLZKU-UHFFFAOYSA-N
MW436.94 g/mol
LogP4.75
Rot. Bonds5

About N-tert-butyl-N-[4-chloro-2-(4-ethyl-1,2,4-triazol-3-yl)-3-fluorophenyl]benzenesulfonamide

N-tert-butyl-N-[4-chloro-2-(4-ethyl-1,2,4-triazol-3-yl)-3-fluorophenyl]benzenesulfonamide (PubChem CID 142699542) has the molecular formula C20H22ClFN4O2S and a molecular weight of 436.94 g/mol. Its IUPAC name is N-tert-butyl-N-[4-chloro-2-(4-ethyl-1,2,4-triazol-3-yl)-3-fluorophenyl]benzenesulfonamide.

Molecular Properties

Compound NameN-tert-butyl-N-[4-chloro-2-(4-ethyl-1,2,4-triazol-3-yl)-3-fluorophenyl]benzenesulfonamide
PubChem CID142699542
Molecular FormulaC20H22ClFN4O2S
Molecular Weight436.94 g/mol
Exact Mass436.11
IUPAC NameN-tert-butyl-N-[4-chloro-2-(4-ethyl-1,2,4-triazol-3-yl)-3-fluorophenyl]benzenesulfonamide
SMILESCCn1cnnc1-c1c(N(C(C)(C)C)S(=O)(=O)c2ccccc2)ccc(Cl)c1F
InChIInChI=1S/C20H22ClFN4O2S/c1-5-25-13-23-24-19(25)17-16(12-11-15(21)18(17)22)26(20(2,3)4)29(27,28)14-9-7-6-8-10-14/h6-13H,5H2,1-4H3
InChIKeyVZBOSWGHZDLZKU-UHFFFAOYSA-N
XLogP4.75
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.94
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-tert-butyl-N-[4-chloro-2-(5-ethyl-4-methyl-1,2,4-triazol-3-yl)-5-fluorophenyl]benzenesulfonamide
CID 142699567
3-(2,6-difluoro-3-methylphenyl)-4-ethyl-1,2,4-triazole
CID 82819204
N-tert-butyl-N-[4,5-difluoro-2-[4-(oxolan-3-yl)-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide
CID 142699597
4-ethyl-3-(4-fluoronaphthalen-1-yl)-1,2,4-triazole
CID 114088311
3-(3-chloro-2-fluorophenyl)-4-propyl-1,2,4-triazole
CID 115395003
N-[2-chloro-5-(trifluoromethyl)phenyl]-N-methylbenzenesulfonamide
CID 84511027
3-(3,5-dichlorophenyl)-4-ethyl-1,2,4-triazole
CID 115394797
1-(benzenesulfonyl)-3-chloro-2-fluorobenzene
CID 118451545
3-(2,3-dimethoxyphenyl)-4-ethyl-1,2,4-triazole
CID 113301247
2-[benzenesulfonyl(ethyl)amino]-2-methylpropanoic acid
CID 62818367
2,4-dichloro-N,N-diethyl-3-fluorobenzenesulfonamide
CID 103087908
3-chloro-2-(4-propyl-1,2,4-triazol-3-yl)aniline
CID 63724131

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-N-[4-chloro-2-(4-ethyl-1,2,4-triazol-3-yl)-3-fluorophenyl]benzenesulfonamide?
The IUPAC name of N-tert-butyl-N-[4-chloro-2-(4-ethyl-1,2,4-triazol-3-yl)-3-fluorophenyl]benzenesulfonamide (CID 142699542) is N-tert-butyl-N-[4-chloro-2-(4-ethyl-1,2,4-triazol-3-yl)-3-fluorophenyl]benzenesulfonamide.
What is the SMILES notation for N-tert-butyl-N-[4-chloro-2-(4-ethyl-1,2,4-triazol-3-yl)-3-fluorophenyl]benzenesulfonamide?
The canonical SMILES for N-tert-butyl-N-[4-chloro-2-(4-ethyl-1,2,4-triazol-3-yl)-3-fluorophenyl]benzenesulfonamide is CCn1cnnc1-c1c(N(C(C)(C)C)S(=O)(=O)c2ccccc2)ccc(Cl)c1F.
What is the InChIKey of N-tert-butyl-N-[4-chloro-2-(4-ethyl-1,2,4-triazol-3-yl)-3-fluorophenyl]benzenesulfonamide?
The InChIKey is VZBOSWGHZDLZKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClFN4O2S/c1-5-25-13-23-24-19(25)17-16(12-11-15(21)18(17)22)26(20(2,3)4)29(27,28)14-9-7-6-8-10-14/h6-13H,5H2,1-4H3.
What are the key properties of N-tert-butyl-N-[4-chloro-2-(4-ethyl-1,2,4-triazol-3-yl)-3-fluorophenyl]benzenesulfonamide?
N-tert-butyl-N-[4-chloro-2-(4-ethyl-1,2,4-triazol-3-yl)-3-fluorophenyl]benzenesulfonamide has a molecular weight of 436.94 g/mol, XLogP of 4.75, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-N-[4-chloro-2-(4-ethyl-1,2,4-triazol-3-yl)-3-fluorophenyl]benzenesulfonamide is sourced from PubChem (CID 142699542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).