sodium (2-chloro-4-fluorobenzoyl)-[[6-[4-(4-fluorophenyl)piperazin-1-yl]-3-pyridinyl]sulfonyl]azanide

C22H18ClF2N4NaO3S — CID 24956236

IUPACsodium (2-chloro-4-fluorobenzoyl)-[[6-[4-(4-fluorophenyl)piperazin-1-yl]-3-pyridinyl]sulfonyl]azanide
SMILESO=C([N-]S(=O)(=O)c1ccc(N2CCN(c3ccc(F)cc3)CC2)nc1)c1ccc(F)cc1Cl.[Na+]
InChIInChI=1S/C22H19ClF2N4O3S.Na/c23-20-13-16(25)3-7-19(20)22(30)27-33(31,32)18-6-8-21(26-14-18)29-11-9-28(10-12-29)17-4-1-15(24)2-5-17;/h1-8,13-14H,9-12H2,(H,27,30);/q;+1/p-1
InChIKeyGSZIHSDWTURWQP-UHFFFAOYSA-M
MW514.92 g/mol
LogP1.25
Rot. Bonds5

About sodium (2-chloro-4-fluorobenzoyl)-[[6-[4-(4-fluorophenyl)piperazin-1-yl]-3-pyridinyl]sulfonyl]azanide

sodium (2-chloro-4-fluorobenzoyl)-[[6-[4-(4-fluorophenyl)piperazin-1-yl]-3-pyridinyl]sulfonyl]azanide (PubChem CID 24956236) has the molecular formula C22H18ClF2N4NaO3S and a molecular weight of 514.92 g/mol. Its IUPAC name is sodium (2-chloro-4-fluorobenzoyl)-[[6-[4-(4-fluorophenyl)piperazin-1-yl]-3-pyridinyl]sulfonyl]azanide.

Molecular Properties

Compound Namesodium (2-chloro-4-fluorobenzoyl)-[[6-[4-(4-fluorophenyl)piperazin-1-yl]-3-pyridinyl]sulfonyl]azanide
PubChem CID24956236
Molecular FormulaC22H18ClF2N4NaO3S
Molecular Weight514.92 g/mol
Exact Mass514.07
IUPAC Namesodium (2-chloro-4-fluorobenzoyl)-[[6-[4-(4-fluorophenyl)piperazin-1-yl]-3-pyridinyl]sulfonyl]azanide
SMILESO=C([N-]S(=O)(=O)c1ccc(N2CCN(c3ccc(F)cc3)CC2)nc1)c1ccc(F)cc1Cl.[Na+]
InChIInChI=1S/C22H19ClF2N4O3S.Na/c23-20-13-16(25)3-7-19(20)22(30)27-33(31,32)18-6-8-21(26-14-18)29-11-9-28(10-12-29)17-4-1-15(24)2-5-17;/h1-8,13-14H,9-12H2,(H,27,30);/q;+1/p-1
InChIKeyGSZIHSDWTURWQP-UHFFFAOYSA-M
XLogP1.25
TPSA84.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.92
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-chloro-4-fluorobenzamide;6-(4-phenylpiperazin-1-yl)pyridine-3-sulfonic acid
CID 87306082
2-chloro-4-fluorobenzamide;6-pyrrolidin-1-ylpyridine-3-sulfonic acid
CID 87658965
2-chloro-4-fluorobenzamide;6-(4-methylpiperidin-1-yl)pyridine-3-sulfonic acid
CID 87659249
(2-chloro-4-fluorophenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 46797435
2,4-dichloro-N-[[6-(4-phenylpiperazin-1-yl)-3-pyridinyl]sulfonyl]benzamide
CID 24956235
4-fluoro-N-[[6-(4-phenylpiperazin-1-yl)-3-pyridinyl]sulfonyl]-2-(trifluoromethyl)benzamide
CID 24956239
1-[(5,6-dichloro-3-pyridinyl)sulfonyl]-4-(4-fluorophenyl)piperazine
CID 110295034
(2-chloro-4-fluorophenyl)-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone
CID 46628408
1-(2-chloro-4-fluorophenyl)-4-(4-methylsulfonylphenyl)piperazine
CID 133451832
4-chloro-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzoic acid
CID 3262769
1-(3-chlorophenyl)-4-(5-piperidin-1-ylsulfonyl-2-pyridinyl)piperazine
CID 9282287
2,4-dichlorobenzamide;6-(4-pyridin-2-ylpiperazin-1-yl)pyridine-3-sulfonic acid
CID 87307663

Frequently Asked Questions

What is the IUPAC name of sodium (2-chloro-4-fluorobenzoyl)-[[6-[4-(4-fluorophenyl)piperazin-1-yl]-3-pyridinyl]sulfonyl]azanide?
The IUPAC name of sodium (2-chloro-4-fluorobenzoyl)-[[6-[4-(4-fluorophenyl)piperazin-1-yl]-3-pyridinyl]sulfonyl]azanide (CID 24956236) is sodium (2-chloro-4-fluorobenzoyl)-[[6-[4-(4-fluorophenyl)piperazin-1-yl]-3-pyridinyl]sulfonyl]azanide.
What is the SMILES notation for sodium (2-chloro-4-fluorobenzoyl)-[[6-[4-(4-fluorophenyl)piperazin-1-yl]-3-pyridinyl]sulfonyl]azanide?
The canonical SMILES for sodium (2-chloro-4-fluorobenzoyl)-[[6-[4-(4-fluorophenyl)piperazin-1-yl]-3-pyridinyl]sulfonyl]azanide is O=C([N-]S(=O)(=O)c1ccc(N2CCN(c3ccc(F)cc3)CC2)nc1)c1ccc(F)cc1Cl.[Na+].
What is the InChIKey of sodium (2-chloro-4-fluorobenzoyl)-[[6-[4-(4-fluorophenyl)piperazin-1-yl]-3-pyridinyl]sulfonyl]azanide?
The InChIKey is GSZIHSDWTURWQP-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H19ClF2N4O3S.Na/c23-20-13-16(25)3-7-19(20)22(30)27-33(31,32)18-6-8-21(26-14-18)29-11-9-28(10-12-29)17-4-1-15(24)2-5-17;/h1-8,13-14H,9-12H2,(H,27,30);/q;+1/p-1.
What are the key properties of sodium (2-chloro-4-fluorobenzoyl)-[[6-[4-(4-fluorophenyl)piperazin-1-yl]-3-pyridinyl]sulfonyl]azanide?
sodium (2-chloro-4-fluorobenzoyl)-[[6-[4-(4-fluorophenyl)piperazin-1-yl]-3-pyridinyl]sulfonyl]azanide has a molecular weight of 514.92 g/mol, XLogP of 1.25, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (2-chloro-4-fluorobenzoyl)-[[6-[4-(4-fluorophenyl)piperazin-1-yl]-3-pyridinyl]sulfonyl]azanide is sourced from PubChem (CID 24956236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).