4-[4-(dimethylamino)benzoyl]-N-(2,2-diphenylethyl)-1-quinolin-8-ylsulfonylpiperazine-2-carboxamide

C37H37N5O4S — CID 67012573

IUPAC4-[4-(dimethylamino)benzoyl]-N-(2,2-diphenylethyl)-1-quinolin-8-ylsulfonylpiperazine-2-carboxamide
SMILESCN(C)c1ccc(C(=O)N2CCN(S(=O)(=O)c3cccc4cccnc34)C(C(=O)NCC(c3ccccc3)c3ccccc3)C2)cc1
InChIInChI=1S/C37H37N5O4S/c1-40(2)31-20-18-30(19-21-31)37(44)41-23-24-42(47(45,46)34-17-9-15-29-16-10-22-38-35(29)34)33(26-41)36(43)39-25-32(27-11-5-3-6-12-27)28-13-7-4-8-14-28/h3-22,32-33H,23-26H2,1-2H3,(H,39,43)
InChIKeyDQKGCZLZGKCBID-UHFFFAOYSA-N
MW647.80 g/mol
LogP4.76
Rot. Bonds9

About 4-[4-(dimethylamino)benzoyl]-N-(2,2-diphenylethyl)-1-quinolin-8-ylsulfonylpiperazine-2-carboxamide

4-[4-(dimethylamino)benzoyl]-N-(2,2-diphenylethyl)-1-quinolin-8-ylsulfonylpiperazine-2-carboxamide (PubChem CID 67012573) has the molecular formula C37H37N5O4S and a molecular weight of 647.80 g/mol. Its IUPAC name is 4-[4-(dimethylamino)benzoyl]-N-(2,2-diphenylethyl)-1-quinolin-8-ylsulfonylpiperazine-2-carboxamide.

Molecular Properties

Compound Name4-[4-(dimethylamino)benzoyl]-N-(2,2-diphenylethyl)-1-quinolin-8-ylsulfonylpiperazine-2-carboxamide
PubChem CID67012573
Molecular FormulaC37H37N5O4S
Molecular Weight647.80 g/mol
Exact Mass647.26
IUPAC Name4-[4-(dimethylamino)benzoyl]-N-(2,2-diphenylethyl)-1-quinolin-8-ylsulfonylpiperazine-2-carboxamide
SMILESCN(C)c1ccc(C(=O)N2CCN(S(=O)(=O)c3cccc4cccnc34)C(C(=O)NCC(c3ccccc3)c3ccccc3)C2)cc1
InChIInChI=1S/C37H37N5O4S/c1-40(2)31-20-18-30(19-21-31)37(44)41-23-24-42(47(45,46)34-17-9-15-29-16-10-22-38-35(29)34)33(26-41)36(43)39-25-32(27-11-5-3-6-12-27)28-13-7-4-8-14-28/h3-22,32-33H,23-26H2,1-2H3,(H,39,43)
InChIKeyDQKGCZLZGKCBID-UHFFFAOYSA-N
XLogP4.76
TPSA102.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500647.80
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(dimethylamino)benzoyl]-N-(2,2-diphenylethyl)-1-quinolin-8-ylsulfonylpiperazine-2-carboxamide?
The IUPAC name of 4-[4-(dimethylamino)benzoyl]-N-(2,2-diphenylethyl)-1-quinolin-8-ylsulfonylpiperazine-2-carboxamide (CID 67012573) is 4-[4-(dimethylamino)benzoyl]-N-(2,2-diphenylethyl)-1-quinolin-8-ylsulfonylpiperazine-2-carboxamide.
What is the SMILES notation for 4-[4-(dimethylamino)benzoyl]-N-(2,2-diphenylethyl)-1-quinolin-8-ylsulfonylpiperazine-2-carboxamide?
The canonical SMILES for 4-[4-(dimethylamino)benzoyl]-N-(2,2-diphenylethyl)-1-quinolin-8-ylsulfonylpiperazine-2-carboxamide is CN(C)c1ccc(C(=O)N2CCN(S(=O)(=O)c3cccc4cccnc34)C(C(=O)NCC(c3ccccc3)c3ccccc3)C2)cc1.
What is the InChIKey of 4-[4-(dimethylamino)benzoyl]-N-(2,2-diphenylethyl)-1-quinolin-8-ylsulfonylpiperazine-2-carboxamide?
The InChIKey is DQKGCZLZGKCBID-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H37N5O4S/c1-40(2)31-20-18-30(19-21-31)37(44)41-23-24-42(47(45,46)34-17-9-15-29-16-10-22-38-35(29)34)33(26-41)36(43)39-25-32(27-11-5-3-6-12-27)28-13-7-4-8-14-28/h3-22,32-33H,23-26H2,1-2H3,(H,39,43).
What are the key properties of 4-[4-(dimethylamino)benzoyl]-N-(2,2-diphenylethyl)-1-quinolin-8-ylsulfonylpiperazine-2-carboxamide?
4-[4-(dimethylamino)benzoyl]-N-(2,2-diphenylethyl)-1-quinolin-8-ylsulfonylpiperazine-2-carboxamide has a molecular weight of 647.80 g/mol, XLogP of 4.76, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(dimethylamino)benzoyl]-N-(2,2-diphenylethyl)-1-quinolin-8-ylsulfonylpiperazine-2-carboxamide is sourced from PubChem (CID 67012573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).