1-[5-[2-[5-tert-butyl-2-methoxy-3-(methylsulfonylmethyl)phenyl]acetyl]-2-methylphenyl]-N-[3-(dimethylamino)-2,2-dimethylpropyl]triazole-4-carboxamide

C32H45N5O5S — CID 157250553

IUPAC1-[5-[2-[5-tert-butyl-2-methoxy-3-(methylsulfonylmethyl)phenyl]acetyl]-2-methylphenyl]-N-[3-(dimethylamino)-2,2-dimethylpropyl]triazole-4-carboxamide
SMILESCOc1c(CC(=O)c2ccc(C)c(-n3cc(C(=O)NCC(C)(C)CN(C)C)nn3)c2)cc(C(C)(C)C)cc1CS(C)(=O)=O
InChIInChI=1S/C32H45N5O5S/c1-21-11-12-22(15-27(21)37-17-26(34-35-37)30(39)33-19-32(5,6)20-36(7)8)28(38)16-23-13-25(31(2,3)4)14-24(29(23)42-9)18-43(10,40)41/h11-15,17H,16,18-20H2,1-10H3,(H,33,39)
InChIKeyAWHCOTSELOKVAX-UHFFFAOYSA-N
MW611.81 g/mol
LogP4.17
Rot. Bonds12

About 1-[5-[2-[5-tert-butyl-2-methoxy-3-(methylsulfonylmethyl)phenyl]acetyl]-2-methylphenyl]-N-[3-(dimethylamino)-2,2-dimethylpropyl]triazole-4-carboxamide

1-[5-[2-[5-tert-butyl-2-methoxy-3-(methylsulfonylmethyl)phenyl]acetyl]-2-methylphenyl]-N-[3-(dimethylamino)-2,2-dimethylpropyl]triazole-4-carboxamide (PubChem CID 157250553) has the molecular formula C32H45N5O5S and a molecular weight of 611.81 g/mol. Its IUPAC name is 1-[5-[2-[5-tert-butyl-2-methoxy-3-(methylsulfonylmethyl)phenyl]acetyl]-2-methylphenyl]-N-[3-(dimethylamino)-2,2-dimethylpropyl]triazole-4-carboxamide.

Molecular Properties

Compound Name1-[5-[2-[5-tert-butyl-2-methoxy-3-(methylsulfonylmethyl)phenyl]acetyl]-2-methylphenyl]-N-[3-(dimethylamino)-2,2-dimethylpropyl]triazole-4-carboxamide
PubChem CID157250553
Molecular FormulaC32H45N5O5S
Molecular Weight611.81 g/mol
Exact Mass611.31
IUPAC Name1-[5-[2-[5-tert-butyl-2-methoxy-3-(methylsulfonylmethyl)phenyl]acetyl]-2-methylphenyl]-N-[3-(dimethylamino)-2,2-dimethylpropyl]triazole-4-carboxamide
SMILESCOc1c(CC(=O)c2ccc(C)c(-n3cc(C(=O)NCC(C)(C)CN(C)C)nn3)c2)cc(C(C)(C)C)cc1CS(C)(=O)=O
InChIInChI=1S/C32H45N5O5S/c1-21-11-12-22(15-27(21)37-17-26(34-35-37)30(39)33-19-32(5,6)20-36(7)8)28(38)16-23-13-25(31(2,3)4)14-24(29(23)42-9)18-43(10,40)41/h11-15,17H,16,18-20H2,1-10H3,(H,33,39)
InChIKeyAWHCOTSELOKVAX-UHFFFAOYSA-N
XLogP4.17
TPSA123.49 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500611.81
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-[5-tert-butyl-2-methoxy-3-(methylsulfonylmethyl)phenyl]acetyl]-2-methylphenyl]-N-[3-(dimethylamino)-2,2-dimethylpropyl]triazole-4-carboxamide?
The IUPAC name of 1-[5-[2-[5-tert-butyl-2-methoxy-3-(methylsulfonylmethyl)phenyl]acetyl]-2-methylphenyl]-N-[3-(dimethylamino)-2,2-dimethylpropyl]triazole-4-carboxamide (CID 157250553) is 1-[5-[2-[5-tert-butyl-2-methoxy-3-(methylsulfonylmethyl)phenyl]acetyl]-2-methylphenyl]-N-[3-(dimethylamino)-2,2-dimethylpropyl]triazole-4-carboxamide.
What is the SMILES notation for 1-[5-[2-[5-tert-butyl-2-methoxy-3-(methylsulfonylmethyl)phenyl]acetyl]-2-methylphenyl]-N-[3-(dimethylamino)-2,2-dimethylpropyl]triazole-4-carboxamide?
The canonical SMILES for 1-[5-[2-[5-tert-butyl-2-methoxy-3-(methylsulfonylmethyl)phenyl]acetyl]-2-methylphenyl]-N-[3-(dimethylamino)-2,2-dimethylpropyl]triazole-4-carboxamide is COc1c(CC(=O)c2ccc(C)c(-n3cc(C(=O)NCC(C)(C)CN(C)C)nn3)c2)cc(C(C)(C)C)cc1CS(C)(=O)=O.
What is the InChIKey of 1-[5-[2-[5-tert-butyl-2-methoxy-3-(methylsulfonylmethyl)phenyl]acetyl]-2-methylphenyl]-N-[3-(dimethylamino)-2,2-dimethylpropyl]triazole-4-carboxamide?
The InChIKey is AWHCOTSELOKVAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H45N5O5S/c1-21-11-12-22(15-27(21)37-17-26(34-35-37)30(39)33-19-32(5,6)20-36(7)8)28(38)16-23-13-25(31(2,3)4)14-24(29(23)42-9)18-43(10,40)41/h11-15,17H,16,18-20H2,1-10H3,(H,33,39).
What are the key properties of 1-[5-[2-[5-tert-butyl-2-methoxy-3-(methylsulfonylmethyl)phenyl]acetyl]-2-methylphenyl]-N-[3-(dimethylamino)-2,2-dimethylpropyl]triazole-4-carboxamide?
1-[5-[2-[5-tert-butyl-2-methoxy-3-(methylsulfonylmethyl)phenyl]acetyl]-2-methylphenyl]-N-[3-(dimethylamino)-2,2-dimethylpropyl]triazole-4-carboxamide has a molecular weight of 611.81 g/mol, XLogP of 4.17, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[2-[5-tert-butyl-2-methoxy-3-(methylsulfonylmethyl)phenyl]acetyl]-2-methylphenyl]-N-[3-(dimethylamino)-2,2-dimethylpropyl]triazole-4-carboxamide is sourced from PubChem (CID 157250553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).