ethyl 3-[4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazin-1-yl]benzoate

C29H28N4O5S — CID 59635188

IUPACethyl 3-[4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazin-1-yl]benzoate
SMILESCCOC(=O)c1cccc(N2CCN(C(=O)c3ccc(NS(=O)(=O)c4cccc5cccnc45)cc3)CC2)c1
InChIInChI=1S/C29H28N4O5S/c1-2-38-29(35)23-7-3-9-25(20-23)32-16-18-33(19-17-32)28(34)22-11-13-24(14-12-22)31-39(36,37)26-10-4-6-21-8-5-15-30-27(21)26/h3-15,20,31H,2,16-19H2,1H3
InChIKeyKBUKHPLVWFZJNI-UHFFFAOYSA-N
MW544.63 g/mol
LogP4.17
Rot. Bonds7

About ethyl 3-[4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazin-1-yl]benzoate

ethyl 3-[4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazin-1-yl]benzoate (PubChem CID 59635188) has the molecular formula C29H28N4O5S and a molecular weight of 544.63 g/mol. Its IUPAC name is ethyl 3-[4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazin-1-yl]benzoate.

Molecular Properties

Compound Nameethyl 3-[4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazin-1-yl]benzoate
PubChem CID59635188
Molecular FormulaC29H28N4O5S
Molecular Weight544.63 g/mol
Exact Mass544.18
IUPAC Nameethyl 3-[4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazin-1-yl]benzoate
SMILESCCOC(=O)c1cccc(N2CCN(C(=O)c3ccc(NS(=O)(=O)c4cccc5cccnc45)cc3)CC2)c1
InChIInChI=1S/C29H28N4O5S/c1-2-38-29(35)23-7-3-9-25(20-23)32-16-18-33(19-17-32)28(34)22-11-13-24(14-12-22)31-39(36,37)26-10-4-6-21-8-5-15-30-27(21)26/h3-15,20,31H,2,16-19H2,1H3
InChIKeyKBUKHPLVWFZJNI-UHFFFAOYSA-N
XLogP4.17
TPSA108.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.63
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[4-[4-(2-ethylphenyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 59635273
N-[4-[4-(4-methoxy-3-pyridinyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 67505232
N-[4-[4-[(5-methyl-3-pyridinyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 129043245
bis(N-[4-[4-(cyclopropylmethyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide);sulfuric acid;trihydrate
CID 134693700
N-[4-[4-(cyclopropylmethyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide;sulfuric acid;hydrate
CID 171360792
bis(N-[4-(piperazin-4-ium-1-carbonyl)phenyl]quinoline-8-sulfonamide);sulfate;trihydrate
CID 169133059
N-[4-[4-(3-formyl-2-methoxybenzoyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 129293656
N-[4-[4-[2-(trifluoromethoxy)phenyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 59635215
N-[4-[4-[(2-propoxyphenyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 59634956
(3-chlorophenyl) 4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazine-1-carboxylate
CID 59634873
N-[4-[4-[(4-pentoxyphenyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 59634878
N-[4-[4-[(2-fluoro-4-methoxyphenyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 59635075

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazin-1-yl]benzoate?
The IUPAC name of ethyl 3-[4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazin-1-yl]benzoate (CID 59635188) is ethyl 3-[4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazin-1-yl]benzoate.
What is the SMILES notation for ethyl 3-[4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazin-1-yl]benzoate?
The canonical SMILES for ethyl 3-[4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazin-1-yl]benzoate is CCOC(=O)c1cccc(N2CCN(C(=O)c3ccc(NS(=O)(=O)c4cccc5cccnc45)cc3)CC2)c1.
What is the InChIKey of ethyl 3-[4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazin-1-yl]benzoate?
The InChIKey is KBUKHPLVWFZJNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N4O5S/c1-2-38-29(35)23-7-3-9-25(20-23)32-16-18-33(19-17-32)28(34)22-11-13-24(14-12-22)31-39(36,37)26-10-4-6-21-8-5-15-30-27(21)26/h3-15,20,31H,2,16-19H2,1H3.
What are the key properties of ethyl 3-[4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazin-1-yl]benzoate?
ethyl 3-[4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazin-1-yl]benzoate has a molecular weight of 544.63 g/mol, XLogP of 4.17, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazin-1-yl]benzoate is sourced from PubChem (CID 59635188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).