4-(2,2-diphenylacetyl)-1-quinolin-8-ylsulfonyl-N-(thiophen-2-ylmethyl)piperazine-2-carboxamide

C33H30N4O4S2 — CID 58899676

IUPAC4-(2,2-diphenylacetyl)-1-quinolin-8-ylsulfonyl-N-(thiophen-2-ylmethyl)piperazine-2-carboxamide
SMILESO=C(NCc1cccs1)C1CN(C(=O)C(c2ccccc2)c2ccccc2)CCN1S(=O)(=O)c1cccc2cccnc12
InChIInChI=1S/C33H30N4O4S2/c38-32(35-22-27-16-9-21-42-27)28-23-36(33(39)30(24-10-3-1-4-11-24)25-12-5-2-6-13-25)19-20-37(28)43(40,41)29-17-7-14-26-15-8-18-34-31(26)29/h1-18,21,28,30H,19-20,22-23H2,(H,35,38)
InChIKeyGJLDZVHFGPUORA-UHFFFAOYSA-N
MW610.76 g/mol
LogP4.65
Rot. Bonds8

About 4-(2,2-diphenylacetyl)-1-quinolin-8-ylsulfonyl-N-(thiophen-2-ylmethyl)piperazine-2-carboxamide

4-(2,2-diphenylacetyl)-1-quinolin-8-ylsulfonyl-N-(thiophen-2-ylmethyl)piperazine-2-carboxamide (PubChem CID 58899676) has the molecular formula C33H30N4O4S2 and a molecular weight of 610.76 g/mol. Its IUPAC name is 4-(2,2-diphenylacetyl)-1-quinolin-8-ylsulfonyl-N-(thiophen-2-ylmethyl)piperazine-2-carboxamide.

Molecular Properties

Compound Name4-(2,2-diphenylacetyl)-1-quinolin-8-ylsulfonyl-N-(thiophen-2-ylmethyl)piperazine-2-carboxamide
PubChem CID58899676
Molecular FormulaC33H30N4O4S2
Molecular Weight610.76 g/mol
Exact Mass610.17
IUPAC Name4-(2,2-diphenylacetyl)-1-quinolin-8-ylsulfonyl-N-(thiophen-2-ylmethyl)piperazine-2-carboxamide
SMILESO=C(NCc1cccs1)C1CN(C(=O)C(c2ccccc2)c2ccccc2)CCN1S(=O)(=O)c1cccc2cccnc12
InChIInChI=1S/C33H30N4O4S2/c38-32(35-22-27-16-9-21-42-27)28-23-36(33(39)30(24-10-3-1-4-11-24)25-12-5-2-6-13-25)19-20-37(28)43(40,41)29-17-7-14-26-15-8-18-34-31(26)29/h1-18,21,28,30H,19-20,22-23H2,(H,35,38)
InChIKeyGJLDZVHFGPUORA-UHFFFAOYSA-N
XLogP4.65
TPSA99.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.76
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(2,2-diphenylacetyl)-1-quinolin-8-ylsulfonyl-N-(thiophen-2-ylmethyl)piperazine-2-carboxamide?
The IUPAC name of 4-(2,2-diphenylacetyl)-1-quinolin-8-ylsulfonyl-N-(thiophen-2-ylmethyl)piperazine-2-carboxamide (CID 58899676) is 4-(2,2-diphenylacetyl)-1-quinolin-8-ylsulfonyl-N-(thiophen-2-ylmethyl)piperazine-2-carboxamide.
What is the SMILES notation for 4-(2,2-diphenylacetyl)-1-quinolin-8-ylsulfonyl-N-(thiophen-2-ylmethyl)piperazine-2-carboxamide?
The canonical SMILES for 4-(2,2-diphenylacetyl)-1-quinolin-8-ylsulfonyl-N-(thiophen-2-ylmethyl)piperazine-2-carboxamide is O=C(NCc1cccs1)C1CN(C(=O)C(c2ccccc2)c2ccccc2)CCN1S(=O)(=O)c1cccc2cccnc12.
What is the InChIKey of 4-(2,2-diphenylacetyl)-1-quinolin-8-ylsulfonyl-N-(thiophen-2-ylmethyl)piperazine-2-carboxamide?
The InChIKey is GJLDZVHFGPUORA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30N4O4S2/c38-32(35-22-27-16-9-21-42-27)28-23-36(33(39)30(24-10-3-1-4-11-24)25-12-5-2-6-13-25)19-20-37(28)43(40,41)29-17-7-14-26-15-8-18-34-31(26)29/h1-18,21,28,30H,19-20,22-23H2,(H,35,38).
What are the key properties of 4-(2,2-diphenylacetyl)-1-quinolin-8-ylsulfonyl-N-(thiophen-2-ylmethyl)piperazine-2-carboxamide?
4-(2,2-diphenylacetyl)-1-quinolin-8-ylsulfonyl-N-(thiophen-2-ylmethyl)piperazine-2-carboxamide has a molecular weight of 610.76 g/mol, XLogP of 4.65, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-diphenylacetyl)-1-quinolin-8-ylsulfonyl-N-(thiophen-2-ylmethyl)piperazine-2-carboxamide is sourced from PubChem (CID 58899676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).