cyclohexyl (3R)-3-methyl-4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazine-1-carboxylate

C28H32N4O5S — CID 57410446

IUPACcyclohexyl (3R)-3-methyl-4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazine-1-carboxylate
SMILESC[C@@H]1CN(C(=O)OC2CCCCC2)CCN1C(=O)c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1
InChIInChI=1S/C28H32N4O5S/c1-20-19-31(28(34)37-24-9-3-2-4-10-24)17-18-32(20)27(33)22-12-14-23(15-13-22)30-38(35,36)25-11-5-7-21-8-6-16-29-26(21)25/h5-8,11-16,20,24,30H,2-4,9-10,17-19H2,1H3/t20-/m1/s1
InChIKeyBFFVAQPKDRVCQC-HXUWFJFHSA-N
MW536.65 g/mol
LogP4.65
Rot. Bonds5

About cyclohexyl (3R)-3-methyl-4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazine-1-carboxylate

cyclohexyl (3R)-3-methyl-4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazine-1-carboxylate (PubChem CID 57410446) has the molecular formula C28H32N4O5S and a molecular weight of 536.65 g/mol. Its IUPAC name is cyclohexyl (3R)-3-methyl-4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namecyclohexyl (3R)-3-methyl-4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazine-1-carboxylate
PubChem CID57410446
Molecular FormulaC28H32N4O5S
Molecular Weight536.65 g/mol
Exact Mass536.21
IUPAC Namecyclohexyl (3R)-3-methyl-4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazine-1-carboxylate
SMILESC[C@@H]1CN(C(=O)OC2CCCCC2)CCN1C(=O)c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1
InChIInChI=1S/C28H32N4O5S/c1-20-19-31(28(34)37-24-9-3-2-4-10-24)17-18-32(20)27(33)22-12-14-23(15-13-22)30-38(35,36)25-11-5-7-21-8-6-16-29-26(21)25/h5-8,11-16,20,24,30H,2-4,9-10,17-19H2,1H3/t20-/m1/s1
InChIKeyBFFVAQPKDRVCQC-HXUWFJFHSA-N
XLogP4.65
TPSA108.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.65
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of cyclohexyl (3R)-3-methyl-4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazine-1-carboxylate?
The IUPAC name of cyclohexyl (3R)-3-methyl-4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazine-1-carboxylate (CID 57410446) is cyclohexyl (3R)-3-methyl-4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazine-1-carboxylate.
What is the SMILES notation for cyclohexyl (3R)-3-methyl-4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazine-1-carboxylate?
The canonical SMILES for cyclohexyl (3R)-3-methyl-4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazine-1-carboxylate is C[C@@H]1CN(C(=O)OC2CCCCC2)CCN1C(=O)c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1.
What is the InChIKey of cyclohexyl (3R)-3-methyl-4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazine-1-carboxylate?
The InChIKey is BFFVAQPKDRVCQC-HXUWFJFHSA-N. The full InChI is InChI=1S/C28H32N4O5S/c1-20-19-31(28(34)37-24-9-3-2-4-10-24)17-18-32(20)27(33)22-12-14-23(15-13-22)30-38(35,36)25-11-5-7-21-8-6-16-29-26(21)25/h5-8,11-16,20,24,30H,2-4,9-10,17-19H2,1H3/t20-/m1/s1.
What are the key properties of cyclohexyl (3R)-3-methyl-4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazine-1-carboxylate?
cyclohexyl (3R)-3-methyl-4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazine-1-carboxylate has a molecular weight of 536.65 g/mol, XLogP of 4.65, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl (3R)-3-methyl-4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazine-1-carboxylate is sourced from PubChem (CID 57410446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).