N-(5-tert-butyl-2-methoxyphenyl)sulfonyl-5-(dimethylamino)quinoline-2-carboxamide

C23H27N3O4S — CID 176957687

IUPACN-(5-tert-butyl-2-methoxyphenyl)sulfonyl-5-(dimethylamino)quinoline-2-carboxamide
SMILESCOc1ccc(C(C)(C)C)cc1S(=O)(=O)NC(=O)c1ccc2c(N(C)C)cccc2n1
InChIInChI=1S/C23H27N3O4S/c1-23(2,3)15-10-13-20(30-6)21(14-15)31(28,29)25-22(27)18-12-11-16-17(24-18)8-7-9-19(16)26(4)5/h7-14H,1-6H3,(H,25,27)
InChIKeyDCEXIPGTBBARRD-UHFFFAOYSA-N
MW441.55 g/mol
LogP3.73
Rot. Bonds5

About N-(5-tert-butyl-2-methoxyphenyl)sulfonyl-5-(dimethylamino)quinoline-2-carboxamide

N-(5-tert-butyl-2-methoxyphenyl)sulfonyl-5-(dimethylamino)quinoline-2-carboxamide (PubChem CID 176957687) has the molecular formula C23H27N3O4S and a molecular weight of 441.55 g/mol. Its IUPAC name is N-(5-tert-butyl-2-methoxyphenyl)sulfonyl-5-(dimethylamino)quinoline-2-carboxamide.

Molecular Properties

Compound NameN-(5-tert-butyl-2-methoxyphenyl)sulfonyl-5-(dimethylamino)quinoline-2-carboxamide
PubChem CID176957687
Molecular FormulaC23H27N3O4S
Molecular Weight441.55 g/mol
Exact Mass441.17
IUPAC NameN-(5-tert-butyl-2-methoxyphenyl)sulfonyl-5-(dimethylamino)quinoline-2-carboxamide
SMILESCOc1ccc(C(C)(C)C)cc1S(=O)(=O)NC(=O)c1ccc2c(N(C)C)cccc2n1
InChIInChI=1S/C23H27N3O4S/c1-23(2,3)15-10-13-20(30-6)21(14-15)31(28,29)25-22(27)18-12-11-16-17(24-18)8-7-9-19(16)26(4)5/h7-14H,1-6H3,(H,25,27)
InChIKeyDCEXIPGTBBARRD-UHFFFAOYSA-N
XLogP3.73
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.55
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(5-tert-butyl-2-methoxyphenyl)sulfonyl-5-(dimethylamino)quinoline-2-carboxamide?
The IUPAC name of N-(5-tert-butyl-2-methoxyphenyl)sulfonyl-5-(dimethylamino)quinoline-2-carboxamide (CID 176957687) is N-(5-tert-butyl-2-methoxyphenyl)sulfonyl-5-(dimethylamino)quinoline-2-carboxamide.
What is the SMILES notation for N-(5-tert-butyl-2-methoxyphenyl)sulfonyl-5-(dimethylamino)quinoline-2-carboxamide?
The canonical SMILES for N-(5-tert-butyl-2-methoxyphenyl)sulfonyl-5-(dimethylamino)quinoline-2-carboxamide is COc1ccc(C(C)(C)C)cc1S(=O)(=O)NC(=O)c1ccc2c(N(C)C)cccc2n1.
What is the InChIKey of N-(5-tert-butyl-2-methoxyphenyl)sulfonyl-5-(dimethylamino)quinoline-2-carboxamide?
The InChIKey is DCEXIPGTBBARRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O4S/c1-23(2,3)15-10-13-20(30-6)21(14-15)31(28,29)25-22(27)18-12-11-16-17(24-18)8-7-9-19(16)26(4)5/h7-14H,1-6H3,(H,25,27).
What are the key properties of N-(5-tert-butyl-2-methoxyphenyl)sulfonyl-5-(dimethylamino)quinoline-2-carboxamide?
N-(5-tert-butyl-2-methoxyphenyl)sulfonyl-5-(dimethylamino)quinoline-2-carboxamide has a molecular weight of 441.55 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-tert-butyl-2-methoxyphenyl)sulfonyl-5-(dimethylamino)quinoline-2-carboxamide is sourced from PubChem (CID 176957687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).