tert-butyl 4-[5-[4-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-2-chloro-6-(trifluoromethyl)phenyl]-2-methoxyphenyl]sulfonylpiperazine-1-carboxylate

C26H30ClF3N6O5S — CID 147035021

IUPACtert-butyl 4-[5-[4-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-2-chloro-6-(trifluoromethyl)phenyl]-2-methoxyphenyl]sulfonylpiperazine-1-carboxylate
SMILESCOc1ccc(-c2c(Cl)cc(Cc3nc(N)n[nH]3)cc2C(F)(F)F)cc1S(=O)(=O)N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C26H30ClF3N6O5S/c1-25(2,3)41-24(37)35-7-9-36(10-8-35)42(38,39)20-14-16(5-6-19(20)40-4)22-17(26(28,29)30)11-15(12-18(22)27)13-21-32-23(31)34-33-21/h5-6,11-12,14H,7-10,13H2,1-4H3,(H3,31,32,33,34)
InChIKeyAYIGVHZCXXBKIA-UHFFFAOYSA-N
MW631.08 g/mol
LogP4.57
Rot. Bonds6

About tert-butyl 4-[5-[4-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-2-chloro-6-(trifluoromethyl)phenyl]-2-methoxyphenyl]sulfonylpiperazine-1-carboxylate

tert-butyl 4-[5-[4-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-2-chloro-6-(trifluoromethyl)phenyl]-2-methoxyphenyl]sulfonylpiperazine-1-carboxylate (PubChem CID 147035021) has the molecular formula C26H30ClF3N6O5S and a molecular weight of 631.08 g/mol. Its IUPAC name is tert-butyl 4-[5-[4-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-2-chloro-6-(trifluoromethyl)phenyl]-2-methoxyphenyl]sulfonylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-[4-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-2-chloro-6-(trifluoromethyl)phenyl]-2-methoxyphenyl]sulfonylpiperazine-1-carboxylate
PubChem CID147035021
Molecular FormulaC26H30ClF3N6O5S
Molecular Weight631.08 g/mol
Exact Mass630.16
IUPAC Nametert-butyl 4-[5-[4-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-2-chloro-6-(trifluoromethyl)phenyl]-2-methoxyphenyl]sulfonylpiperazine-1-carboxylate
SMILESCOc1ccc(-c2c(Cl)cc(Cc3nc(N)n[nH]3)cc2C(F)(F)F)cc1S(=O)(=O)N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C26H30ClF3N6O5S/c1-25(2,3)41-24(37)35-7-9-36(10-8-35)42(38,39)20-14-16(5-6-19(20)40-4)22-17(26(28,29)30)11-15(12-18(22)27)13-21-32-23(31)34-33-21/h5-6,11-12,14H,7-10,13H2,1-4H3,(H3,31,32,33,34)
InChIKeyAYIGVHZCXXBKIA-UHFFFAOYSA-N
XLogP4.57
TPSA143.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500631.08
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze tert-butyl 4-[5-[4-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-2-chloro-6-(trifluoromethyl)phenyl]-2-methoxyphenyl]sulfonylpiperazine-1-carboxylate 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

5-[4-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-2-chloro-6-(trifluoromethyl)phenyl]-N-tert-butyl-2-(trifluoromethoxy)benzenesulfonamide
CID 158820063
ethyl 4-(5-ethyl-2-methoxyphenyl)sulfonylpiperazine-1-carboxylate
CID 6460333
tert-butyl 4-[[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(2-fluoro-3-methylbut-3-en-2-yl)phenyl]-2-methoxyphenyl]sulfinylamino]piperidine-1-carboxylate
CID 123940238
tert-butyl 2-[2-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]phenyl]sulfonylethyl]pyrrolidine-1-carboxylate
CID 161103383
tert-butyl 4-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]piperazine-1-carboxylate
CID 170143798
tert-butyl 4-[3-amino-4-(3,4-dimethoxyphenyl)-1H-pyrazol-5-yl]piperidine-1-carboxylate
CID 66889503
2-[4-chloro-3-(trifluoromethyl)anilino]-N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)acetamide
CID 4227752
ethyl 4-(4-chloro-2,5-dimethoxyphenyl)sulfonylpiperazine-1-carboxylate
CID 35202543
tert-butyl 4-[4-[2-chloro-4-[[(cyanoamino)-methylsulfanylmethylidene]amino]-6-(trifluoromethyl)phenyl]phenyl]sulfonylpiperazine-1-carboxylate
CID 118632542
ethyl 4-(2,3-dichloro-4-methoxyphenyl)sulfonylpiperazine-1-carboxylate
CID 1085675
1-[4-(5-ethyl-2-methoxyphenyl)sulfonylpiperazin-1-yl]-2,2-dimethylpropan-1-one
CID 110818000
tert-butyl pyrrolidine-1-carboxylate;6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-amine;methanamine
CID 144836200

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-[4-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-2-chloro-6-(trifluoromethyl)phenyl]-2-methoxyphenyl]sulfonylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-[4-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-2-chloro-6-(trifluoromethyl)phenyl]-2-methoxyphenyl]sulfonylpiperazine-1-carboxylate (CID 147035021) is tert-butyl 4-[5-[4-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-2-chloro-6-(trifluoromethyl)phenyl]-2-methoxyphenyl]sulfonylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-[4-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-2-chloro-6-(trifluoromethyl)phenyl]-2-methoxyphenyl]sulfonylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-[4-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-2-chloro-6-(trifluoromethyl)phenyl]-2-methoxyphenyl]sulfonylpiperazine-1-carboxylate is COc1ccc(-c2c(Cl)cc(Cc3nc(N)n[nH]3)cc2C(F)(F)F)cc1S(=O)(=O)N1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[5-[4-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-2-chloro-6-(trifluoromethyl)phenyl]-2-methoxyphenyl]sulfonylpiperazine-1-carboxylate?
The InChIKey is AYIGVHZCXXBKIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClF3N6O5S/c1-25(2,3)41-24(37)35-7-9-36(10-8-35)42(38,39)20-14-16(5-6-19(20)40-4)22-17(26(28,29)30)11-15(12-18(22)27)13-21-32-23(31)34-33-21/h5-6,11-12,14H,7-10,13H2,1-4H3,(H3,31,32,33,34).
What are the key properties of tert-butyl 4-[5-[4-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-2-chloro-6-(trifluoromethyl)phenyl]-2-methoxyphenyl]sulfonylpiperazine-1-carboxylate?
tert-butyl 4-[5-[4-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-2-chloro-6-(trifluoromethyl)phenyl]-2-methoxyphenyl]sulfonylpiperazine-1-carboxylate has a molecular weight of 631.08 g/mol, XLogP of 4.57, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-[4-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-2-chloro-6-(trifluoromethyl)phenyl]-2-methoxyphenyl]sulfonylpiperazine-1-carboxylate is sourced from PubChem (CID 147035021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).