1-[3-[(4-methoxycarbonylphenyl)methyl-sulfinoamino]-1-phenylpropyl]pyrrolidine

C22H28N2O4S — CID 175126809

IUPAC1-[3-[(4-methoxycarbonylphenyl)methyl-sulfinoamino]-1-phenylpropyl]pyrrolidine
SMILESCOC(=O)c1ccc(CN(CCC(c2ccccc2)N2CCCC2)S(=O)O)cc1
InChIInChI=1S/C22H28N2O4S/c1-28-22(25)20-11-9-18(10-12-20)17-24(29(26)27)16-13-21(23-14-5-6-15-23)19-7-3-2-4-8-19/h2-4,7-12,21H,5-6,13-17H2,1H3,(H,26,27)
InChIKeyWLWGTNNIKUYJSB-UHFFFAOYSA-N
MW416.54 g/mol
LogP3.64
Rot. Bonds9

About 1-[3-[(4-methoxycarbonylphenyl)methyl-sulfinoamino]-1-phenylpropyl]pyrrolidine

1-[3-[(4-methoxycarbonylphenyl)methyl-sulfinoamino]-1-phenylpropyl]pyrrolidine (PubChem CID 175126809) has the molecular formula C22H28N2O4S and a molecular weight of 416.54 g/mol. Its IUPAC name is 1-[3-[(4-methoxycarbonylphenyl)methyl-sulfinoamino]-1-phenylpropyl]pyrrolidine.

Molecular Properties

Compound Name1-[3-[(4-methoxycarbonylphenyl)methyl-sulfinoamino]-1-phenylpropyl]pyrrolidine
PubChem CID175126809
Molecular FormulaC22H28N2O4S
Molecular Weight416.54 g/mol
Exact Mass416.18
IUPAC Name1-[3-[(4-methoxycarbonylphenyl)methyl-sulfinoamino]-1-phenylpropyl]pyrrolidine
SMILESCOC(=O)c1ccc(CN(CCC(c2ccccc2)N2CCCC2)S(=O)O)cc1
InChIInChI=1S/C22H28N2O4S/c1-28-22(25)20-11-9-18(10-12-20)17-24(29(26)27)16-13-21(23-14-5-6-15-23)19-7-3-2-4-8-19/h2-4,7-12,21H,5-6,13-17H2,1H3,(H,26,27)
InChIKeyWLWGTNNIKUYJSB-UHFFFAOYSA-N
XLogP3.64
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.54
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-acetyl-4-[3-[(4-methoxycarbonylphenyl)methyl-sulfinoamino]-1-phenylpropyl]piperazine
CID 175127060
1-[[[3-(dimethylamino)-3-phenylpropyl]-sulfinoamino]methyl]-4-methoxycarbonylbenzene
CID 174898521
methyl 4-[(N-piperidin-1-ylsulfonylanilino)methyl]benzoate
CID 159868704
1-[2-[(4-methoxycarbonylphenyl)methyl-sulfinatoamino]-1-phenylethyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine
CID 126506875
methyl 4-[[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]carbamoyl]benzoate
CID 51161556
1-(4-methoxyphenyl)-2-[(2-phenyl-2-pyrrolidin-1-ylethyl)amino]ethanone
CID 110825707
4-(acetamidomethyl)-N-[(2R)-2-phenyl-2-pyrrolidin-1-ylethyl]benzamide
CID 31331095
4-[(dimethylamino)methyl]-N-(2-phenyl-2-pyrrolidin-1-ylethyl)aniline
CID 110452328
4-(4-methoxyphenyl)-4-oxo-N-(2-phenyl-2-piperidin-1-ylethyl)butanamide
CID 110406744
N-[(2R)-2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]benzamide
CID 35180369
(2-phenyl-2-pyrrolidin-1-ylethyl) 4-aminobenzoate;hydrochloride
CID 24845460
3,4-dimethoxy-N-(2-phenyl-2-piperidin-1-ylethyl)benzamide
CID 110357424

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(4-methoxycarbonylphenyl)methyl-sulfinoamino]-1-phenylpropyl]pyrrolidine?
The IUPAC name of 1-[3-[(4-methoxycarbonylphenyl)methyl-sulfinoamino]-1-phenylpropyl]pyrrolidine (CID 175126809) is 1-[3-[(4-methoxycarbonylphenyl)methyl-sulfinoamino]-1-phenylpropyl]pyrrolidine.
What is the SMILES notation for 1-[3-[(4-methoxycarbonylphenyl)methyl-sulfinoamino]-1-phenylpropyl]pyrrolidine?
The canonical SMILES for 1-[3-[(4-methoxycarbonylphenyl)methyl-sulfinoamino]-1-phenylpropyl]pyrrolidine is COC(=O)c1ccc(CN(CCC(c2ccccc2)N2CCCC2)S(=O)O)cc1.
What is the InChIKey of 1-[3-[(4-methoxycarbonylphenyl)methyl-sulfinoamino]-1-phenylpropyl]pyrrolidine?
The InChIKey is WLWGTNNIKUYJSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O4S/c1-28-22(25)20-11-9-18(10-12-20)17-24(29(26)27)16-13-21(23-14-5-6-15-23)19-7-3-2-4-8-19/h2-4,7-12,21H,5-6,13-17H2,1H3,(H,26,27).
What are the key properties of 1-[3-[(4-methoxycarbonylphenyl)methyl-sulfinoamino]-1-phenylpropyl]pyrrolidine?
1-[3-[(4-methoxycarbonylphenyl)methyl-sulfinoamino]-1-phenylpropyl]pyrrolidine has a molecular weight of 416.54 g/mol, XLogP of 3.64, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(4-methoxycarbonylphenyl)methyl-sulfinoamino]-1-phenylpropyl]pyrrolidine is sourced from PubChem (CID 175126809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).