(3-chlorophenyl) 4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazine-1-carboxylate

C27H23ClN4O5S — CID 59634873

IUPAC(3-chlorophenyl) 4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazine-1-carboxylate
SMILESO=C(Oc1cccc(Cl)c1)N1CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4cccnc34)cc2)CC1
InChIInChI=1S/C27H23ClN4O5S/c28-21-6-2-7-23(18-21)37-27(34)32-16-14-31(15-17-32)26(33)20-9-11-22(12-10-20)30-38(35,36)24-8-1-4-19-5-3-13-29-25(19)24/h1-13,18,30H,14-17H2
InChIKeyOPOVILYTUNLANQ-UHFFFAOYSA-N
MW551.02 g/mol
LogP4.65
Rot. Bonds5

About (3-chlorophenyl) 4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazine-1-carboxylate

(3-chlorophenyl) 4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazine-1-carboxylate (PubChem CID 59634873) has the molecular formula C27H23ClN4O5S and a molecular weight of 551.02 g/mol. Its IUPAC name is (3-chlorophenyl) 4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Name(3-chlorophenyl) 4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazine-1-carboxylate
PubChem CID59634873
Molecular FormulaC27H23ClN4O5S
Molecular Weight551.02 g/mol
Exact Mass550.11
IUPAC Name(3-chlorophenyl) 4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazine-1-carboxylate
SMILESO=C(Oc1cccc(Cl)c1)N1CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4cccnc34)cc2)CC1
InChIInChI=1S/C27H23ClN4O5S/c28-21-6-2-7-23(18-21)37-27(34)32-16-14-31(15-17-32)26(33)20-9-11-22(12-10-20)30-38(35,36)24-8-1-4-19-5-3-13-29-25(19)24/h1-13,18,30H,14-17H2
InChIKeyOPOVILYTUNLANQ-UHFFFAOYSA-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 ≤ 500551.02
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-[4-(2,4-dichlorobenzoyl)-1,4-diazepane-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 59634934
acetic acid;N-[4-[4-(2,4-dichlorobenzoyl)-1,4-diazepane-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 162304803
oxolan-3-yl 4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazine-1-carboxylate
CID 59634750
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-[(3,5-dichloro-2-hydroxyphenyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 59634885
N-[4-[4-(4-methoxy-3-pyridinyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 67505232
N-[4-[4-(2-fluoro-3-iodobenzoyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 163609644
N-[4-[4-[[3-(2-methylpropoxy)phenyl]methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 59634753
phenyl 4-[4-(quinolin-8-ylsulfonylmethyl)benzoyl]piperazine-1-carboxylate
CID 159052028
N-[4-[4-[2-(2,3,6-trifluorophenyl)ethyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 70980507

Frequently Asked Questions

What is the IUPAC name of (3-chlorophenyl) 4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazine-1-carboxylate?
The IUPAC name of (3-chlorophenyl) 4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazine-1-carboxylate (CID 59634873) is (3-chlorophenyl) 4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazine-1-carboxylate.
What is the SMILES notation for (3-chlorophenyl) 4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazine-1-carboxylate?
The canonical SMILES for (3-chlorophenyl) 4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazine-1-carboxylate is O=C(Oc1cccc(Cl)c1)N1CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4cccnc34)cc2)CC1.
What is the InChIKey of (3-chlorophenyl) 4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazine-1-carboxylate?
The InChIKey is OPOVILYTUNLANQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClN4O5S/c28-21-6-2-7-23(18-21)37-27(34)32-16-14-31(15-17-32)26(33)20-9-11-22(12-10-20)30-38(35,36)24-8-1-4-19-5-3-13-29-25(19)24/h1-13,18,30H,14-17H2.
What are the key properties of (3-chlorophenyl) 4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazine-1-carboxylate?
(3-chlorophenyl) 4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazine-1-carboxylate has a molecular weight of 551.02 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 (3-chlorophenyl) 4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazine-1-carboxylate is sourced from PubChem (CID 59634873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).