(S)-3-(3-aminopropoxy)-4-[[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-fluorophenyl]carbamoyl]benzenesulfinyl iodide

C22H19ClFIN4O4S — CID 143233966

IUPAC(S)-3-(3-aminopropoxy)-4-[[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-fluorophenyl]carbamoyl]benzenesulfinyl iodide
SMILESNCCCOc1cc([S@@](=O)I)ccc1C(=O)Nc1ccc(F)cc1C(=O)Nc1ccc(Cl)cn1
InChIInChI=1S/C22H19ClFIN4O4S/c23-13-2-7-20(27-12-13)29-22(31)17-10-14(24)3-6-18(17)28-21(30)16-5-4-15(34(25)32)11-19(16)33-9-1-8-26/h2-7,10-12H,1,8-9,26H2,(H,28,30)(H,27,29,31)/t34-/m1/s1
InChIKeyYWZSOVLFTRPDMM-UUWRZZSWSA-N
MW616.84 g/mol
LogP4.56
Rot. Bonds9

About (S)-3-(3-aminopropoxy)-4-[[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-fluorophenyl]carbamoyl]benzenesulfinyl iodide

(S)-3-(3-aminopropoxy)-4-[[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-fluorophenyl]carbamoyl]benzenesulfinyl iodide (PubChem CID 143233966) has the molecular formula C22H19ClFIN4O4S and a molecular weight of 616.84 g/mol. Its IUPAC name is (S)-3-(3-aminopropoxy)-4-[[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-fluorophenyl]carbamoyl]benzenesulfinyl iodide.

Molecular Properties

Compound Name(S)-3-(3-aminopropoxy)-4-[[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-fluorophenyl]carbamoyl]benzenesulfinyl iodide
PubChem CID143233966
Molecular FormulaC22H19ClFIN4O4S
Molecular Weight616.84 g/mol
Exact Mass615.98
IUPAC Name(S)-3-(3-aminopropoxy)-4-[[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-fluorophenyl]carbamoyl]benzenesulfinyl iodide
SMILESNCCCOc1cc([S@@](=O)I)ccc1C(=O)Nc1ccc(F)cc1C(=O)Nc1ccc(Cl)cn1
InChIInChI=1S/C22H19ClFIN4O4S/c23-13-2-7-20(27-12-13)29-22(31)17-10-14(24)3-6-18(17)28-21(30)16-5-4-15(34(25)32)11-19(16)33-9-1-8-26/h2-7,10-12H,1,8-9,26H2,(H,28,30)(H,27,29,31)/t34-/m1/s1
InChIKeyYWZSOVLFTRPDMM-UUWRZZSWSA-N
XLogP4.56
TPSA123.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.84
LogP ≤ 54.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

(S)-3-(3-aminopropoxy)-4-[[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]carbamoyl]benzenesulfinyl iodide
CID 143233936
2-[[2-(2-aminoethoxy)-4-(methylsulfamoyl)benzoyl]amino]-N-(5-chloro-2-pyridinyl)-5-fluorobenzamide
CID 68571419
N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-fluorophenyl]-5-fluoropyrimidine-2-carboxamide
CID 21072666
N-(5-chloro-2-pyridinyl)-4-fluoro-2-methylbenzamide
CID 112702466
5-chloro-N-(5-chloro-2-pyridinyl)-2-hydrazinylbenzamide
CID 55051225
2-[[2-(3-aminopropoxy)-4-methylsulfanylcyclohexa-1,5-diene-1-carbonyl]amino]-5-chloro-N-(5-chloro-2-pyridinyl)benzamide
CID 143233957
3-[[2-(3-aminopropoxy)-4-methylsulfanylbenzoyl]amino]-6-methyl-N-(5-methyl-2-pyridinyl)pyridine-2-carboxamide
CID 142973777
N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-2-fluoro-4-[(E)-N'-hydroxycarbamimidoyl]benzamide
CID 18727995
N-(5-chloro-2-pyridinyl)-5-fluoro-2-[[4-(pyrrolidine-1-carboximidoyl)benzoyl]amino]benzamide
CID 10183390
tert-butyl 4-[5-tert-butyl-2-[[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-fluorophenyl]carbamoyl]phenoxy]piperidine-1-carboxylate
CID 68535476
[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 2,4-difluorobenzoate
CID 2554738
2-amino-N-(5-chloro-2-pyridinyl)-4,5-difluorobenzamide
CID 21072646

Frequently Asked Questions

What is the IUPAC name of (S)-3-(3-aminopropoxy)-4-[[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-fluorophenyl]carbamoyl]benzenesulfinyl iodide?
The IUPAC name of (S)-3-(3-aminopropoxy)-4-[[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-fluorophenyl]carbamoyl]benzenesulfinyl iodide (CID 143233966) is (S)-3-(3-aminopropoxy)-4-[[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-fluorophenyl]carbamoyl]benzenesulfinyl iodide.
What is the SMILES notation for (S)-3-(3-aminopropoxy)-4-[[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-fluorophenyl]carbamoyl]benzenesulfinyl iodide?
The canonical SMILES for (S)-3-(3-aminopropoxy)-4-[[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-fluorophenyl]carbamoyl]benzenesulfinyl iodide is NCCCOc1cc([S@@](=O)I)ccc1C(=O)Nc1ccc(F)cc1C(=O)Nc1ccc(Cl)cn1.
What is the InChIKey of (S)-3-(3-aminopropoxy)-4-[[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-fluorophenyl]carbamoyl]benzenesulfinyl iodide?
The InChIKey is YWZSOVLFTRPDMM-UUWRZZSWSA-N. The full InChI is InChI=1S/C22H19ClFIN4O4S/c23-13-2-7-20(27-12-13)29-22(31)17-10-14(24)3-6-18(17)28-21(30)16-5-4-15(34(25)32)11-19(16)33-9-1-8-26/h2-7,10-12H,1,8-9,26H2,(H,28,30)(H,27,29,31)/t34-/m1/s1.
What are the key properties of (S)-3-(3-aminopropoxy)-4-[[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-fluorophenyl]carbamoyl]benzenesulfinyl iodide?
(S)-3-(3-aminopropoxy)-4-[[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-fluorophenyl]carbamoyl]benzenesulfinyl iodide has a molecular weight of 616.84 g/mol, XLogP of 4.56, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-3-(3-aminopropoxy)-4-[[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-fluorophenyl]carbamoyl]benzenesulfinyl iodide is sourced from PubChem (CID 143233966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).