2,3-dichloro-N-[5-[(4-fluorophenyl)methylsulfanyl]-3-methoxypyrazin-2-yl]benzenesulfinamide

C18H14Cl2FN3O2S2 — CID 142264004

IUPAC2,3-dichloro-N-[5-[(4-fluorophenyl)methylsulfanyl]-3-methoxypyrazin-2-yl]benzenesulfinamide
SMILESCOc1nc(SCc2ccc(F)cc2)cnc1NS(=O)c1cccc(Cl)c1Cl
InChIInChI=1S/C18H14Cl2FN3O2S2/c1-26-18-17(24-28(25)14-4-2-3-13(19)16(14)20)22-9-15(23-18)27-10-11-5-7-12(21)8-6-11/h2-9H,10H2,1H3,(H,22,24)
InChIKeyNAJZJJMLJUDZHR-UHFFFAOYSA-N
MW458.37 g/mol
LogP5.36
Rot. Bonds7

About 2,3-dichloro-N-[5-[(4-fluorophenyl)methylsulfanyl]-3-methoxypyrazin-2-yl]benzenesulfinamide

2,3-dichloro-N-[5-[(4-fluorophenyl)methylsulfanyl]-3-methoxypyrazin-2-yl]benzenesulfinamide (PubChem CID 142264004) has the molecular formula C18H14Cl2FN3O2S2 and a molecular weight of 458.37 g/mol. Its IUPAC name is 2,3-dichloro-N-[5-[(4-fluorophenyl)methylsulfanyl]-3-methoxypyrazin-2-yl]benzenesulfinamide.

Molecular Properties

Compound Name2,3-dichloro-N-[5-[(4-fluorophenyl)methylsulfanyl]-3-methoxypyrazin-2-yl]benzenesulfinamide
PubChem CID142264004
Molecular FormulaC18H14Cl2FN3O2S2
Molecular Weight458.37 g/mol
Exact Mass456.99
IUPAC Name2,3-dichloro-N-[5-[(4-fluorophenyl)methylsulfanyl]-3-methoxypyrazin-2-yl]benzenesulfinamide
SMILESCOc1nc(SCc2ccc(F)cc2)cnc1NS(=O)c1cccc(Cl)c1Cl
InChIInChI=1S/C18H14Cl2FN3O2S2/c1-26-18-17(24-28(25)14-4-2-3-13(19)16(14)20)22-9-15(23-18)27-10-11-5-7-12(21)8-6-11/h2-9H,10H2,1H3,(H,22,24)
InChIKeyNAJZJJMLJUDZHR-UHFFFAOYSA-N
XLogP5.36
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.37
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2,3-dichloro-N-(3-methoxypyrido[3,4-b]pyrazin-2-yl)benzenesulfinamide
CID 143010648
2-[5-[(2,3-dichlorophenyl)sulfonylamino]-6-methoxypyrazin-2-yl]sulfanylacetamide
CID 59168102
N-[5-[2-amino-2-(1-methylimidazol-2-yl)ethyl]sulfanyl-3-methoxypyrazin-2-yl]-2,3-dichlorobenzenesulfonamide
CID 11785105
5-[(3-cyclopropylphenyl)methylsulfanyl]-2,3-dimethoxypyrazine
CID 166951573
4-[(5,6-dimethoxypyrazin-2-yl)sulfanylmethyl]-2-fluorobenzonitrile
CID 166951840
2-chloro-N-[5-(8-ethyl-2,7-difluoroquinazolin-6-yl)-3-fluoro-6-methoxy-2-pyridinyl]benzenesulfinamide
CID 142590491
2-[(4-fluorophenyl)methylsulfanyl]-8-methoxy-4-methylquinoline
CID 46302813
2,3-dichloro-N-(3-methoxy-5-methylsulfonylpyrazin-2-yl)benzenesulfonamide
CID 59168213
2-chloro-6-[(4-methoxyphenyl)methylsulfanyl]pyrazine
CID 164876763
N-[[4-(3-chloro-2-methylphenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
CID 40827351
6-chloro-N-[5-(2,2-difluoroethyl)-4,6-dimethoxypyrimidin-2-yl]-7-pyrimidin-2-yl-1H-indole-3-sulfinamide
CID 170742675
N-[5,6-bis(hydroxymethyl)-3-methoxypyrazin-2-yl]-2,3-dichlorobenzenesulfonamide
CID 10309586

Frequently Asked Questions

What is the IUPAC name of 2,3-dichloro-N-[5-[(4-fluorophenyl)methylsulfanyl]-3-methoxypyrazin-2-yl]benzenesulfinamide?
The IUPAC name of 2,3-dichloro-N-[5-[(4-fluorophenyl)methylsulfanyl]-3-methoxypyrazin-2-yl]benzenesulfinamide (CID 142264004) is 2,3-dichloro-N-[5-[(4-fluorophenyl)methylsulfanyl]-3-methoxypyrazin-2-yl]benzenesulfinamide.
What is the SMILES notation for 2,3-dichloro-N-[5-[(4-fluorophenyl)methylsulfanyl]-3-methoxypyrazin-2-yl]benzenesulfinamide?
The canonical SMILES for 2,3-dichloro-N-[5-[(4-fluorophenyl)methylsulfanyl]-3-methoxypyrazin-2-yl]benzenesulfinamide is COc1nc(SCc2ccc(F)cc2)cnc1NS(=O)c1cccc(Cl)c1Cl.
What is the InChIKey of 2,3-dichloro-N-[5-[(4-fluorophenyl)methylsulfanyl]-3-methoxypyrazin-2-yl]benzenesulfinamide?
The InChIKey is NAJZJJMLJUDZHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14Cl2FN3O2S2/c1-26-18-17(24-28(25)14-4-2-3-13(19)16(14)20)22-9-15(23-18)27-10-11-5-7-12(21)8-6-11/h2-9H,10H2,1H3,(H,22,24).
What are the key properties of 2,3-dichloro-N-[5-[(4-fluorophenyl)methylsulfanyl]-3-methoxypyrazin-2-yl]benzenesulfinamide?
2,3-dichloro-N-[5-[(4-fluorophenyl)methylsulfanyl]-3-methoxypyrazin-2-yl]benzenesulfinamide has a molecular weight of 458.37 g/mol, XLogP of 5.36, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dichloro-N-[5-[(4-fluorophenyl)methylsulfanyl]-3-methoxypyrazin-2-yl]benzenesulfinamide is sourced from PubChem (CID 142264004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).