5-[4-(6-chloro-2-pyridinyl)piperazine-1-carbonyl]-N,N-diethyl-2-methoxybenzenesulfonamide

C21H27ClN4O4S — CID 55860230

IUPAC5-[4-(6-chloro-2-pyridinyl)piperazine-1-carbonyl]-N,N-diethyl-2-methoxybenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1cc(C(=O)N2CCN(c3cccc(Cl)n3)CC2)ccc1OC
InChIInChI=1S/C21H27ClN4O4S/c1-4-26(5-2)31(28,29)18-15-16(9-10-17(18)30-3)21(27)25-13-11-24(12-14-25)20-8-6-7-19(22)23-20/h6-10,15H,4-5,11-14H2,1-3H3
InChIKeyWKXOXGOUGJXCQG-UHFFFAOYSA-N
MW466.99 g/mol
LogP2.74
Rot. Bonds7

About 5-[4-(6-chloro-2-pyridinyl)piperazine-1-carbonyl]-N,N-diethyl-2-methoxybenzenesulfonamide

5-[4-(6-chloro-2-pyridinyl)piperazine-1-carbonyl]-N,N-diethyl-2-methoxybenzenesulfonamide (PubChem CID 55860230) has the molecular formula C21H27ClN4O4S and a molecular weight of 466.99 g/mol. Its IUPAC name is 5-[4-(6-chloro-2-pyridinyl)piperazine-1-carbonyl]-N,N-diethyl-2-methoxybenzenesulfonamide.

Molecular Properties

Compound Name5-[4-(6-chloro-2-pyridinyl)piperazine-1-carbonyl]-N,N-diethyl-2-methoxybenzenesulfonamide
PubChem CID55860230
Molecular FormulaC21H27ClN4O4S
Molecular Weight466.99 g/mol
Exact Mass466.14
IUPAC Name5-[4-(6-chloro-2-pyridinyl)piperazine-1-carbonyl]-N,N-diethyl-2-methoxybenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1cc(C(=O)N2CCN(c3cccc(Cl)n3)CC2)ccc1OC
InChIInChI=1S/C21H27ClN4O4S/c1-4-26(5-2)31(28,29)18-15-16(9-10-17(18)30-3)21(27)25-13-11-24(12-14-25)20-8-6-7-19(22)23-20/h6-10,15H,4-5,11-14H2,1-3H3
InChIKeyWKXOXGOUGJXCQG-UHFFFAOYSA-N
XLogP2.74
TPSA83.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.99
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N,N-diethyl-5-(4-pyrimidin-2-ylpiperazine-1-carbonyl)benzenesulfonamide
CID 4683687
5-(4-amino-3,3-dimethylpiperidine-1-carbonyl)-N,N-diethyl-2-methoxybenzenesulfonamide
CID 120816050
2-methoxy-N,N-dimethyl-5-(4-methylpiperazine-1-carbonyl)benzenesulfonamide
CID 17027735
6-[4-(3-methoxy-4-methylbenzoyl)piperazin-1-yl]pyridine-2-carboxylic acid
CID 122053129
2-methoxy-5-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]-N,N-dimethylbenzenesulfonamide
CID 55917751
2-chloro-5-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]-N,N-diethylbenzenesulfonamide
CID 32651732
(4-chlorophenyl) 3-(diethylsulfamoyl)-4-methoxybenzoate
CID 1322449
2-benzyl-5-[4-(6-chloro-2-pyridinyl)piperazine-1-carbonyl]isoindole-1,3-dione
CID 55877621
[1-(5-chloro-2-methoxybenzoyl)piperidin-4-yl]-[4-(6-chloro-2-pyridinyl)piperazin-1-yl]methanone
CID 55876984
(2-chlorophenyl)methyl 3-(diethylsulfamoyl)-4-methoxybenzoate
CID 42070012
2-[4-[3-(dimethylsulfamoyl)-4-methoxybenzoyl]piperazin-1-yl]-N-ethylacetamide
CID 55566418
N,N-diethyl-4-[4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]benzenesulfonamide
CID 41116727

Frequently Asked Questions

What is the IUPAC name of 5-[4-(6-chloro-2-pyridinyl)piperazine-1-carbonyl]-N,N-diethyl-2-methoxybenzenesulfonamide?
The IUPAC name of 5-[4-(6-chloro-2-pyridinyl)piperazine-1-carbonyl]-N,N-diethyl-2-methoxybenzenesulfonamide (CID 55860230) is 5-[4-(6-chloro-2-pyridinyl)piperazine-1-carbonyl]-N,N-diethyl-2-methoxybenzenesulfonamide.
What is the SMILES notation for 5-[4-(6-chloro-2-pyridinyl)piperazine-1-carbonyl]-N,N-diethyl-2-methoxybenzenesulfonamide?
The canonical SMILES for 5-[4-(6-chloro-2-pyridinyl)piperazine-1-carbonyl]-N,N-diethyl-2-methoxybenzenesulfonamide is CCN(CC)S(=O)(=O)c1cc(C(=O)N2CCN(c3cccc(Cl)n3)CC2)ccc1OC.
What is the InChIKey of 5-[4-(6-chloro-2-pyridinyl)piperazine-1-carbonyl]-N,N-diethyl-2-methoxybenzenesulfonamide?
The InChIKey is WKXOXGOUGJXCQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN4O4S/c1-4-26(5-2)31(28,29)18-15-16(9-10-17(18)30-3)21(27)25-13-11-24(12-14-25)20-8-6-7-19(22)23-20/h6-10,15H,4-5,11-14H2,1-3H3.
What are the key properties of 5-[4-(6-chloro-2-pyridinyl)piperazine-1-carbonyl]-N,N-diethyl-2-methoxybenzenesulfonamide?
5-[4-(6-chloro-2-pyridinyl)piperazine-1-carbonyl]-N,N-diethyl-2-methoxybenzenesulfonamide has a molecular weight of 466.99 g/mol, XLogP of 2.74, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(6-chloro-2-pyridinyl)piperazine-1-carbonyl]-N,N-diethyl-2-methoxybenzenesulfonamide is sourced from PubChem (CID 55860230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).