6-[4-[(6-chloro-3-pyridinyl)methyl]piperazin-1-yl]-5-(4-ethoxyphenoxy)-N,N-dimethylpyridine-3-sulfonamide

C25H30ClN5O4S — CID 164615961

IUPAC6-[4-[(6-chloro-3-pyridinyl)methyl]piperazin-1-yl]-5-(4-ethoxyphenoxy)-N,N-dimethylpyridine-3-sulfonamide
SMILESCCOc1ccc(Oc2cc(S(=O)(=O)N(C)C)cnc2N2CCN(Cc3ccc(Cl)nc3)CC2)cc1
InChIInChI=1S/C25H30ClN5O4S/c1-4-34-20-6-8-21(9-7-20)35-23-15-22(36(32,33)29(2)3)17-28-25(23)31-13-11-30(12-14-31)18-19-5-10-24(26)27-16-19/h5-10,15-17H,4,11-14,18H2,1-3H3
InChIKeyRDFQZSGXZQEGEG-UHFFFAOYSA-N
MW532.07 g/mol
LogP3.89
Rot. Bonds9

About 6-[4-[(6-chloro-3-pyridinyl)methyl]piperazin-1-yl]-5-(4-ethoxyphenoxy)-N,N-dimethylpyridine-3-sulfonamide

6-[4-[(6-chloro-3-pyridinyl)methyl]piperazin-1-yl]-5-(4-ethoxyphenoxy)-N,N-dimethylpyridine-3-sulfonamide (PubChem CID 164615961) has the molecular formula C25H30ClN5O4S and a molecular weight of 532.07 g/mol. Its IUPAC name is 6-[4-[(6-chloro-3-pyridinyl)methyl]piperazin-1-yl]-5-(4-ethoxyphenoxy)-N,N-dimethylpyridine-3-sulfonamide.

Molecular Properties

Compound Name6-[4-[(6-chloro-3-pyridinyl)methyl]piperazin-1-yl]-5-(4-ethoxyphenoxy)-N,N-dimethylpyridine-3-sulfonamide
PubChem CID164615961
Molecular FormulaC25H30ClN5O4S
Molecular Weight532.07 g/mol
Exact Mass531.17
IUPAC Name6-[4-[(6-chloro-3-pyridinyl)methyl]piperazin-1-yl]-5-(4-ethoxyphenoxy)-N,N-dimethylpyridine-3-sulfonamide
SMILESCCOc1ccc(Oc2cc(S(=O)(=O)N(C)C)cnc2N2CCN(Cc3ccc(Cl)nc3)CC2)cc1
InChIInChI=1S/C25H30ClN5O4S/c1-4-34-20-6-8-21(9-7-20)35-23-15-22(36(32,33)29(2)3)17-28-25(23)31-13-11-30(12-14-31)18-19-5-10-24(26)27-16-19/h5-10,15-17H,4,11-14,18H2,1-3H3
InChIKeyRDFQZSGXZQEGEG-UHFFFAOYSA-N
XLogP3.89
TPSA88.10 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.07
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

6-[4-(4-chlorophenoxy)piperidin-1-yl]-5-(4-ethoxyphenoxy)-N,N-dimethylpyridine-3-sulfonamide
CID 146613768
6-[4-(4-chlorophenoxy)piperidin-1-yl]-5-(2,3-dihydro-1-benzofuran-5-yloxy)-N,N-dimethylpyridine-3-sulfonamide
CID 146613770
6-[4-[2-(4-Chlorophenoxy)ethyl]piperazin-1-yl]pyridine-3-sulfonamide
CID 9203843
6-[4-[(6-chloro-3-pyridinyl)oxy]piperidin-1-yl]-5-(4-ethoxyphenoxy)-N,N-dimethylpyridine-3-sulfonamide
CID 164609128
6-[4-(6-chloropyridazin-3-yl)oxypiperidin-1-yl]-5-(4-ethoxyphenoxy)-N,N-dimethylpyridine-3-sulfonamide
CID 164622891
6-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-5-(4-ethoxyphenoxy)-N,N-dimethylpyridine-3-sulfonamide
CID 164608986
6-[4-(4-chlorophenoxy)piperidin-1-yl]-5-[4-(2-hydroxyethoxy)phenoxy]-N,N-dimethylpyridine-3-sulfonamide
CID 164627982
N-[2-(4-chlorophenoxy)ethyl]-N-methyl-5-piperidin-1-ylsulfonylpyridin-2-amine
CID 2998396
N,N-diethyl-6-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]pyridine-3-sulfonamide
CID 16303817
6-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]-N-propan-2-ylpyridine-3-sulfonamide
CID 40103826
4-[4-(4-Chlorophenyl)sulfonylpiperazin-1-yl]-6-(5-methoxy-3-pyridinyl)pyrimidine
CID 172438058
4-[5-[4-(4-Methoxyphenyl)piperazin-1-yl]sulfonyl-2-pyridinyl]morpholine
CID 2738755

Frequently Asked Questions

What is the IUPAC name of 6-[4-[(6-chloro-3-pyridinyl)methyl]piperazin-1-yl]-5-(4-ethoxyphenoxy)-N,N-dimethylpyridine-3-sulfonamide?
The IUPAC name of 6-[4-[(6-chloro-3-pyridinyl)methyl]piperazin-1-yl]-5-(4-ethoxyphenoxy)-N,N-dimethylpyridine-3-sulfonamide (CID 164615961) is 6-[4-[(6-chloro-3-pyridinyl)methyl]piperazin-1-yl]-5-(4-ethoxyphenoxy)-N,N-dimethylpyridine-3-sulfonamide.
What is the SMILES notation for 6-[4-[(6-chloro-3-pyridinyl)methyl]piperazin-1-yl]-5-(4-ethoxyphenoxy)-N,N-dimethylpyridine-3-sulfonamide?
The canonical SMILES for 6-[4-[(6-chloro-3-pyridinyl)methyl]piperazin-1-yl]-5-(4-ethoxyphenoxy)-N,N-dimethylpyridine-3-sulfonamide is CCOc1ccc(Oc2cc(S(=O)(=O)N(C)C)cnc2N2CCN(Cc3ccc(Cl)nc3)CC2)cc1.
What is the InChIKey of 6-[4-[(6-chloro-3-pyridinyl)methyl]piperazin-1-yl]-5-(4-ethoxyphenoxy)-N,N-dimethylpyridine-3-sulfonamide?
The InChIKey is RDFQZSGXZQEGEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClN5O4S/c1-4-34-20-6-8-21(9-7-20)35-23-15-22(36(32,33)29(2)3)17-28-25(23)31-13-11-30(12-14-31)18-19-5-10-24(26)27-16-19/h5-10,15-17H,4,11-14,18H2,1-3H3.
What are the key properties of 6-[4-[(6-chloro-3-pyridinyl)methyl]piperazin-1-yl]-5-(4-ethoxyphenoxy)-N,N-dimethylpyridine-3-sulfonamide?
6-[4-[(6-chloro-3-pyridinyl)methyl]piperazin-1-yl]-5-(4-ethoxyphenoxy)-N,N-dimethylpyridine-3-sulfonamide has a molecular weight of 532.07 g/mol, XLogP of 3.89, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[(6-chloro-3-pyridinyl)methyl]piperazin-1-yl]-5-(4-ethoxyphenoxy)-N,N-dimethylpyridine-3-sulfonamide is sourced from PubChem (CID 164615961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).