N-[1-[5-[(4-tert-butylphenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]ethyl]-4-chlorobenzenesulfonamide

C23H29ClN4O2S2 — CID 3626557

IUPACN-[1-[5-[(4-tert-butylphenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]ethyl]-4-chlorobenzenesulfonamide
SMILESCCn1c(SCc2ccc(C(C)(C)C)cc2)nnc1C(C)NS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C23H29ClN4O2S2/c1-6-28-21(16(2)27-32(29,30)20-13-11-19(24)12-14-20)25-26-22(28)31-15-17-7-9-18(10-8-17)23(3,4)5/h7-14,16,27H,6,15H2,1-5H3
InChIKeyMFPYDQQQKDTNIL-UHFFFAOYSA-N
MW493.10 g/mol
LogP5.58
Rot. Bonds8

About N-[1-[5-[(4-tert-butylphenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]ethyl]-4-chlorobenzenesulfonamide

N-[1-[5-[(4-tert-butylphenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]ethyl]-4-chlorobenzenesulfonamide (PubChem CID 3626557) has the molecular formula C23H29ClN4O2S2 and a molecular weight of 493.10 g/mol. Its IUPAC name is N-[1-[5-[(4-tert-butylphenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]ethyl]-4-chlorobenzenesulfonamide.

Molecular Properties

Compound NameN-[1-[5-[(4-tert-butylphenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]ethyl]-4-chlorobenzenesulfonamide
PubChem CID3626557
Molecular FormulaC23H29ClN4O2S2
Molecular Weight493.10 g/mol
Exact Mass492.14
IUPAC NameN-[1-[5-[(4-tert-butylphenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]ethyl]-4-chlorobenzenesulfonamide
SMILESCCn1c(SCc2ccc(C(C)(C)C)cc2)nnc1C(C)NS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C23H29ClN4O2S2/c1-6-28-21(16(2)27-32(29,30)20-13-11-19(24)12-14-20)25-26-22(28)31-15-17-7-9-18(10-8-17)23(3,4)5/h7-14,16,27H,6,15H2,1-5H3
InChIKeyMFPYDQQQKDTNIL-UHFFFAOYSA-N
XLogP5.58
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.10
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[1-[5-[(4-tert-butylphenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]ethyl]-4-chlorobenzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-tert-butyl-N-[(1S)-1-(4-chlorophenyl)ethyl]benzenesulfonamide
CID 40744824
N-[1-[5-[(4-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]ethyl]-4-methylbenzamide
CID 3642191
4-chloro-N-[1-(4-ethyl-5-methylsulfinyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide
CID 76596899
N-[1-(4-tert-butylphenyl)ethyl]-4-ethylbenzenesulfonamide
CID 22772310
4-chloro-N-[1-(4-ethylphenyl)ethyl]benzenesulfonamide
CID 22200952
3-[(4-chlorophenyl)methylsulfanyl]-5-[1-(3,4-dimethylphenoxy)ethyl]-4-ethyl-1,2,4-triazole
CID 17306160
3-[(4-chlorophenyl)methylsulfanyl]-5-[1-(2,4-dimethylphenoxy)ethyl]-4-ethyl-1,2,4-triazole
CID 19643698
N-[(1R)-1-[4-ethyl-5-(4-fluorophenoxy)-1,2,4-triazol-3-yl]ethyl]-4-propan-2-ylbenzenesulfonamide
CID 58499365
3-[(4-chlorophenyl)methylsulfanyl]-5-[1-(2,3-dimethylphenoxy)ethyl]-4-ethyl-1,2,4-triazole
CID 19637599
4-chloro-N-[1-(6-chloro-1-ethylbenzimidazol-2-yl)ethyl]benzenesulfonamide
CID 59177181
3-[(4-chlorophenyl)methylsulfanylmethyl]-4-ethyl-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole
CID 3812547
4-chloro-N-[1-(3-chloro-5-ethylimidazo[4,5-c]pyridazin-6-yl)ethyl]benzenesulfonamide
CID 72535691

Frequently Asked Questions

What is the IUPAC name of N-[1-[5-[(4-tert-butylphenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]ethyl]-4-chlorobenzenesulfonamide?
The IUPAC name of N-[1-[5-[(4-tert-butylphenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]ethyl]-4-chlorobenzenesulfonamide (CID 3626557) is N-[1-[5-[(4-tert-butylphenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]ethyl]-4-chlorobenzenesulfonamide.
What is the SMILES notation for N-[1-[5-[(4-tert-butylphenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]ethyl]-4-chlorobenzenesulfonamide?
The canonical SMILES for N-[1-[5-[(4-tert-butylphenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]ethyl]-4-chlorobenzenesulfonamide is CCn1c(SCc2ccc(C(C)(C)C)cc2)nnc1C(C)NS(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of N-[1-[5-[(4-tert-butylphenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]ethyl]-4-chlorobenzenesulfonamide?
The InChIKey is MFPYDQQQKDTNIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClN4O2S2/c1-6-28-21(16(2)27-32(29,30)20-13-11-19(24)12-14-20)25-26-22(28)31-15-17-7-9-18(10-8-17)23(3,4)5/h7-14,16,27H,6,15H2,1-5H3.
What are the key properties of N-[1-[5-[(4-tert-butylphenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]ethyl]-4-chlorobenzenesulfonamide?
N-[1-[5-[(4-tert-butylphenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]ethyl]-4-chlorobenzenesulfonamide has a molecular weight of 493.10 g/mol, XLogP of 5.58, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[5-[(4-tert-butylphenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]ethyl]-4-chlorobenzenesulfonamide is sourced from PubChem (CID 3626557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).