N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-[4-(4-phenylmethoxyphenyl)sulfonylphenoxy]dodecanamide

C45H60ClN5O5S — CID 15869148

IUPACN-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-[4-(4-phenylmethoxyphenyl)sulfonylphenoxy]dodecanamide
SMILESCCCCCCCCCCC(Oc1ccc(S(=O)(=O)c2ccc(OCc3ccccc3)cc2)cc1)C(=O)NC(C)(C)C(C)(C)c1nnc2c(Cl)c(C(C)(C)C)[nH]n12
InChIInChI=1S/C45H60ClN5O5S/c1-9-10-11-12-13-14-15-19-22-37(41(52)47-45(7,8)44(5,6)42-49-48-40-38(46)39(43(2,3)4)50-51(40)42)56-34-25-29-36(30-26-34)57(53,54)35-27-23-33(24-28-35)55-31-32-20-17-16-18-21-32/h16-18,20-21,23-30,37,50H,9-15,19,22,31H2,1-8H3,(H,47,52)
InChIKeyAJEUOOKSVYIAKI-UHFFFAOYSA-N
MW818.53 g/mol
LogP10.57
Rot. Bonds20

About N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-[4-(4-phenylmethoxyphenyl)sulfonylphenoxy]dodecanamide

N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-[4-(4-phenylmethoxyphenyl)sulfonylphenoxy]dodecanamide (PubChem CID 15869148) has the molecular formula C45H60ClN5O5S and a molecular weight of 818.53 g/mol. Its IUPAC name is N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-[4-(4-phenylmethoxyphenyl)sulfonylphenoxy]dodecanamide.

Molecular Properties

Compound NameN-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-[4-(4-phenylmethoxyphenyl)sulfonylphenoxy]dodecanamide
PubChem CID15869148
Molecular FormulaC45H60ClN5O5S
Molecular Weight818.53 g/mol
Exact Mass817.40
IUPAC NameN-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-[4-(4-phenylmethoxyphenyl)sulfonylphenoxy]dodecanamide
SMILESCCCCCCCCCCC(Oc1ccc(S(=O)(=O)c2ccc(OCc3ccccc3)cc2)cc1)C(=O)NC(C)(C)C(C)(C)c1nnc2c(Cl)c(C(C)(C)C)[nH]n12
InChIInChI=1S/C45H60ClN5O5S/c1-9-10-11-12-13-14-15-19-22-37(41(52)47-45(7,8)44(5,6)42-49-48-40-38(46)39(43(2,3)4)50-51(40)42)56-34-25-29-36(30-26-34)57(53,54)35-27-23-33(24-28-35)55-31-32-20-17-16-18-21-32/h16-18,20-21,23-30,37,50H,9-15,19,22,31H2,1-8H3,(H,47,52)
InChIKeyAJEUOOKSVYIAKI-UHFFFAOYSA-N
XLogP10.57
TPSA127.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500818.53
LogP ≤ 510.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-[4-(4-phenylmethoxyphenyl)sulfonylphenoxy]dodecanamide?
The IUPAC name of N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-[4-(4-phenylmethoxyphenyl)sulfonylphenoxy]dodecanamide (CID 15869148) is N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-[4-(4-phenylmethoxyphenyl)sulfonylphenoxy]dodecanamide.
What is the SMILES notation for N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-[4-(4-phenylmethoxyphenyl)sulfonylphenoxy]dodecanamide?
The canonical SMILES for N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-[4-(4-phenylmethoxyphenyl)sulfonylphenoxy]dodecanamide is CCCCCCCCCCC(Oc1ccc(S(=O)(=O)c2ccc(OCc3ccccc3)cc2)cc1)C(=O)NC(C)(C)C(C)(C)c1nnc2c(Cl)c(C(C)(C)C)[nH]n12.
What is the InChIKey of N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-[4-(4-phenylmethoxyphenyl)sulfonylphenoxy]dodecanamide?
The InChIKey is AJEUOOKSVYIAKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H60ClN5O5S/c1-9-10-11-12-13-14-15-19-22-37(41(52)47-45(7,8)44(5,6)42-49-48-40-38(46)39(43(2,3)4)50-51(40)42)56-34-25-29-36(30-26-34)57(53,54)35-27-23-33(24-28-35)55-31-32-20-17-16-18-21-32/h16-18,20-21,23-30,37,50H,9-15,19,22,31H2,1-8H3,(H,47,52).
What are the key properties of N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-[4-(4-phenylmethoxyphenyl)sulfonylphenoxy]dodecanamide?
N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-[4-(4-phenylmethoxyphenyl)sulfonylphenoxy]dodecanamide has a molecular weight of 818.53 g/mol, XLogP of 10.57, 20 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-[4-(4-phenylmethoxyphenyl)sulfonylphenoxy]dodecanamide is sourced from PubChem (CID 15869148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).