4-[1-(3-chloro-4-fluorophenyl)-3-[(5-methoxycarbonyl-2-pyridinyl)methyl-sulfinoamino]propyl]morpholine

C21H25ClFN3O5S — CID 175127012

IUPAC4-[1-(3-chloro-4-fluorophenyl)-3-[(5-methoxycarbonyl-2-pyridinyl)methyl-sulfinoamino]propyl]morpholine
SMILESCOC(=O)c1ccc(CN(CCC(c2ccc(F)c(Cl)c2)N2CCOCC2)S(=O)O)nc1
InChIInChI=1S/C21H25ClFN3O5S/c1-30-21(27)16-2-4-17(24-13-16)14-26(32(28)29)7-6-20(25-8-10-31-11-9-25)15-3-5-19(23)18(22)12-15/h2-5,12-13,20H,6-11,14H2,1H3,(H,28,29)
InChIKeyFXNPNCCVJGHDQT-UHFFFAOYSA-N
MW485.97 g/mol
LogP3.06
Rot. Bonds9

About 4-[1-(3-chloro-4-fluorophenyl)-3-[(5-methoxycarbonyl-2-pyridinyl)methyl-sulfinoamino]propyl]morpholine

4-[1-(3-chloro-4-fluorophenyl)-3-[(5-methoxycarbonyl-2-pyridinyl)methyl-sulfinoamino]propyl]morpholine (PubChem CID 175127012) has the molecular formula C21H25ClFN3O5S and a molecular weight of 485.97 g/mol. Its IUPAC name is 4-[1-(3-chloro-4-fluorophenyl)-3-[(5-methoxycarbonyl-2-pyridinyl)methyl-sulfinoamino]propyl]morpholine.

Molecular Properties

Compound Name4-[1-(3-chloro-4-fluorophenyl)-3-[(5-methoxycarbonyl-2-pyridinyl)methyl-sulfinoamino]propyl]morpholine
PubChem CID175127012
Molecular FormulaC21H25ClFN3O5S
Molecular Weight485.97 g/mol
Exact Mass485.12
IUPAC Name4-[1-(3-chloro-4-fluorophenyl)-3-[(5-methoxycarbonyl-2-pyridinyl)methyl-sulfinoamino]propyl]morpholine
SMILESCOC(=O)c1ccc(CN(CCC(c2ccc(F)c(Cl)c2)N2CCOCC2)S(=O)O)nc1
InChIInChI=1S/C21H25ClFN3O5S/c1-30-21(27)16-2-4-17(24-13-16)14-26(32(28)29)7-6-20(25-8-10-31-11-9-25)15-3-5-19(23)18(22)12-15/h2-5,12-13,20H,6-11,14H2,1H3,(H,28,29)
InChIKeyFXNPNCCVJGHDQT-UHFFFAOYSA-N
XLogP3.06
TPSA92.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.97
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[1-(3-chloro-4-fluorophenyl)-3-[(5-methoxycarbonyl-2-pyridinyl)methyl-sulfinoamino]propyl]morpholine with MolForge

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Related Compounds

2-[[[2-(3-chloro-4-fluorophenyl)-2-(4-fluoropiperidin-1-yl)ethyl]-sulfinoamino]methyl]-5-methoxycarbonylpyridine
CID 175131525
methyl 6-[(3-chloro-4-fluoro-N-[1-(oxetan-3-yl)piperidin-4-yl]sulfonylanilino)methyl]pyridine-3-carboxylate
CID 126541103
3-(3,4-dichlorophenyl)-N,N-dimethyl-3-morpholin-4-ylpropan-1-amine
CID 54767240
methyl 6-[[3-[4-(3-chloro-4-fluorophenyl)morpholin-4-ium-4-yl]propylsulfonylamino]methyl]pyridine-3-carboxylate
CID 126506380
1-acetyl-4-[3-[(4-methoxycarbonylphenyl)methyl-sulfinoamino]-1-phenylpropyl]piperazine
CID 175127060
methyl 6-[(2-bromo-6-chloro-4-fluoroanilino)methyl]pyridine-3-carboxylate
CID 107611454
methyl 6-(chloromethyl)pyridine-3-carboxylate;6-(morpholin-4-ylmethyl)pyridine-3-carboxylic acid
CID 162171346
N-[2-(4-chlorophenyl)-2-morpholin-4-ylethyl]-6-methylpyridine-3-carboxamide
CID 60597091
3-(4-chloro-3-fluorophenyl)-3-morpholin-4-ylpropanoic acid
CID 64528321
methyl 6-[(2-chloro-5-fluoroanilino)methyl]pyridine-3-carboxylate
CID 107528321
N-(3-chloro-4-fluorophenyl)-N-[[4-(hydroxycarbamoyl)phenyl]methyl]morpholine-4-carboxamide;methyl 4-[[3-chloro-4-fluoro-N-(morpholine-4-carbonyl)anilino]methyl]benzoate
CID 175784597
methyl 6-(chloromethyl)pyridine-3-carboxylate
CID 15331516

Frequently Asked Questions

What is the IUPAC name of 4-[1-(3-chloro-4-fluorophenyl)-3-[(5-methoxycarbonyl-2-pyridinyl)methyl-sulfinoamino]propyl]morpholine?
The IUPAC name of 4-[1-(3-chloro-4-fluorophenyl)-3-[(5-methoxycarbonyl-2-pyridinyl)methyl-sulfinoamino]propyl]morpholine (CID 175127012) is 4-[1-(3-chloro-4-fluorophenyl)-3-[(5-methoxycarbonyl-2-pyridinyl)methyl-sulfinoamino]propyl]morpholine.
What is the SMILES notation for 4-[1-(3-chloro-4-fluorophenyl)-3-[(5-methoxycarbonyl-2-pyridinyl)methyl-sulfinoamino]propyl]morpholine?
The canonical SMILES for 4-[1-(3-chloro-4-fluorophenyl)-3-[(5-methoxycarbonyl-2-pyridinyl)methyl-sulfinoamino]propyl]morpholine is COC(=O)c1ccc(CN(CCC(c2ccc(F)c(Cl)c2)N2CCOCC2)S(=O)O)nc1.
What is the InChIKey of 4-[1-(3-chloro-4-fluorophenyl)-3-[(5-methoxycarbonyl-2-pyridinyl)methyl-sulfinoamino]propyl]morpholine?
The InChIKey is FXNPNCCVJGHDQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClFN3O5S/c1-30-21(27)16-2-4-17(24-13-16)14-26(32(28)29)7-6-20(25-8-10-31-11-9-25)15-3-5-19(23)18(22)12-15/h2-5,12-13,20H,6-11,14H2,1H3,(H,28,29).
What are the key properties of 4-[1-(3-chloro-4-fluorophenyl)-3-[(5-methoxycarbonyl-2-pyridinyl)methyl-sulfinoamino]propyl]morpholine?
4-[1-(3-chloro-4-fluorophenyl)-3-[(5-methoxycarbonyl-2-pyridinyl)methyl-sulfinoamino]propyl]morpholine has a molecular weight of 485.97 g/mol, XLogP of 3.06, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(3-chloro-4-fluorophenyl)-3-[(5-methoxycarbonyl-2-pyridinyl)methyl-sulfinoamino]propyl]morpholine is sourced from PubChem (CID 175127012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).