sodium (1Z)-2-chloro-4-fluoro-N-[(E)-2-pyridin-2-ylethenyl]sulfonylbenzenecarboximidate

C14H9ClFN2NaO3S — CID 23712576

IUPACsodium (1Z)-2-chloro-4-fluoro-N-[(E)-2-pyridin-2-ylethenyl]sulfonylbenzenecarboximidate
SMILESO=S(=O)(/C=C/c1ccccn1)/N=C(\[O-])c1ccc(F)cc1Cl.[Na+]
InChIInChI=1S/C14H10ClFN2O3S.Na/c15-13-9-10(16)4-5-12(13)14(19)18-22(20,21)8-6-11-3-1-2-7-17-11;/h1-9H,(H,18,19);/q;+1/p-1/b8-6+;
InChIKeyMKAWSCTXRAWEII-WVLIHFOGSA-M
MW362.75 g/mol
LogP-1.01
Rot. Bonds4

About sodium (1Z)-2-chloro-4-fluoro-N-[(E)-2-pyridin-2-ylethenyl]sulfonylbenzenecarboximidate

sodium (1Z)-2-chloro-4-fluoro-N-[(E)-2-pyridin-2-ylethenyl]sulfonylbenzenecarboximidate (PubChem CID 23712576) has the molecular formula C14H9ClFN2NaO3S and a molecular weight of 362.75 g/mol. Its IUPAC name is sodium (1Z)-2-chloro-4-fluoro-N-[(E)-2-pyridin-2-ylethenyl]sulfonylbenzenecarboximidate.

Molecular Properties

Compound Namesodium (1Z)-2-chloro-4-fluoro-N-[(E)-2-pyridin-2-ylethenyl]sulfonylbenzenecarboximidate
PubChem CID23712576
Molecular FormulaC14H9ClFN2NaO3S
Molecular Weight362.75 g/mol
Exact Mass361.99
IUPAC Namesodium (1Z)-2-chloro-4-fluoro-N-[(E)-2-pyridin-2-ylethenyl]sulfonylbenzenecarboximidate
SMILESO=S(=O)(/C=C/c1ccccn1)/N=C(\[O-])c1ccc(F)cc1Cl.[Na+]
InChIInChI=1S/C14H10ClFN2O3S.Na/c15-13-9-10(16)4-5-12(13)14(19)18-22(20,21)8-6-11-3-1-2-7-17-11;/h1-9H,(H,18,19);/q;+1/p-1/b8-6+;
InChIKeyMKAWSCTXRAWEII-WVLIHFOGSA-M
XLogP-1.01
TPSA82.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.75
LogP ≤ 5-1.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(E)-1-(2-chlorophenyl)-2-pyridin-2-ylethenol
CID 135972081
(E)-1-(2-chloro-6-fluorophenyl)-2-pyridin-2-ylhex-1-en-1-ol
CID 137298646
(E)-1-(2-chloro-6-fluorophenyl)-2-pyridin-2-ylethenol
CID 137298655
1-(2-chloro-6-fluorophenyl)-N-(pyridin-4-ylmethyl)methanesulfonamide
CID 17741399
1-(2-chloro-6-fluorophenyl)-N-(pyridin-3-yl)methanesulfonamide
CID 17741409
[2-(2-Chloro-4-fluorophenyl)pyridin-4-yl]methanol
CID 56723042
2-[(2-Chlorophenyl)methylsulfonylmethyl]pyridine
CID 94828199
1-[(4-Chlorophenyl)methoxy]-2-[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]-lambda6-sulfanyl]guanidine
CID 91473421
1-[2-Chloro-4-(4-fluorophenyl)-3-pyridinyl]ethyl methanesulfonate
CID 140048599
Bis(trifluoromethylsulfonyl)azanide;1-[1-(4-chlorophenyl)ethenoxy]pyridin-1-ium
CID 170561730
CID 2768649
CID 2768649
2-(benzenesulfonyl)-N-[(2-chloro-4-fluorophenyl)methoxy]-2-(6-chloro-3-pyridinyl)ethanimine
CID 4440035

Frequently Asked Questions

What is the IUPAC name of sodium (1Z)-2-chloro-4-fluoro-N-[(E)-2-pyridin-2-ylethenyl]sulfonylbenzenecarboximidate?
The IUPAC name of sodium (1Z)-2-chloro-4-fluoro-N-[(E)-2-pyridin-2-ylethenyl]sulfonylbenzenecarboximidate (CID 23712576) is sodium (1Z)-2-chloro-4-fluoro-N-[(E)-2-pyridin-2-ylethenyl]sulfonylbenzenecarboximidate.
What is the SMILES notation for sodium (1Z)-2-chloro-4-fluoro-N-[(E)-2-pyridin-2-ylethenyl]sulfonylbenzenecarboximidate?
The canonical SMILES for sodium (1Z)-2-chloro-4-fluoro-N-[(E)-2-pyridin-2-ylethenyl]sulfonylbenzenecarboximidate is O=S(=O)(/C=C/c1ccccn1)/N=C(\[O-])c1ccc(F)cc1Cl.[Na+].
What is the InChIKey of sodium (1Z)-2-chloro-4-fluoro-N-[(E)-2-pyridin-2-ylethenyl]sulfonylbenzenecarboximidate?
The InChIKey is MKAWSCTXRAWEII-WVLIHFOGSA-M. The full InChI is InChI=1S/C14H10ClFN2O3S.Na/c15-13-9-10(16)4-5-12(13)14(19)18-22(20,21)8-6-11-3-1-2-7-17-11;/h1-9H,(H,18,19);/q;+1/p-1/b8-6+;.
What are the key properties of sodium (1Z)-2-chloro-4-fluoro-N-[(E)-2-pyridin-2-ylethenyl]sulfonylbenzenecarboximidate?
sodium (1Z)-2-chloro-4-fluoro-N-[(E)-2-pyridin-2-ylethenyl]sulfonylbenzenecarboximidate has a molecular weight of 362.75 g/mol, XLogP of -1.01, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (1Z)-2-chloro-4-fluoro-N-[(E)-2-pyridin-2-ylethenyl]sulfonylbenzenecarboximidate is sourced from PubChem (CID 23712576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).