5-[[[2-oxo-2-(2-phenylsulfanylanilino)ethyl]-sulfinoamino]methyl]-1,3-benzodioxole

C22H20N2O5S2 — CID 67043474

IUPAC5-[[[2-oxo-2-(2-phenylsulfanylanilino)ethyl]-sulfinoamino]methyl]-1,3-benzodioxole
SMILESO=C(CN(Cc1ccc2c(c1)OCO2)S(=O)O)Nc1ccccc1Sc1ccccc1
InChIInChI=1S/C22H20N2O5S2/c25-22(23-18-8-4-5-9-21(18)30-17-6-2-1-3-7-17)14-24(31(26)27)13-16-10-11-19-20(12-16)29-15-28-19/h1-12H,13-15H2,(H,23,25)(H,26,27)
InChIKeyNUDDXJRZUWIRJY-UHFFFAOYSA-N
MW456.55 g/mol
LogP4.14
Rot. Bonds8

About 5-[[[2-oxo-2-(2-phenylsulfanylanilino)ethyl]-sulfinoamino]methyl]-1,3-benzodioxole

5-[[[2-oxo-2-(2-phenylsulfanylanilino)ethyl]-sulfinoamino]methyl]-1,3-benzodioxole (PubChem CID 67043474) has the molecular formula C22H20N2O5S2 and a molecular weight of 456.55 g/mol. Its IUPAC name is 5-[[[2-oxo-2-(2-phenylsulfanylanilino)ethyl]-sulfinoamino]methyl]-1,3-benzodioxole.

Molecular Properties

Compound Name5-[[[2-oxo-2-(2-phenylsulfanylanilino)ethyl]-sulfinoamino]methyl]-1,3-benzodioxole
PubChem CID67043474
Molecular FormulaC22H20N2O5S2
Molecular Weight456.55 g/mol
Exact Mass456.08
IUPAC Name5-[[[2-oxo-2-(2-phenylsulfanylanilino)ethyl]-sulfinoamino]methyl]-1,3-benzodioxole
SMILESO=C(CN(Cc1ccc2c(c1)OCO2)S(=O)O)Nc1ccccc1Sc1ccccc1
InChIInChI=1S/C22H20N2O5S2/c25-22(23-18-8-4-5-9-21(18)30-17-6-2-1-3-7-17)14-24(31(26)27)13-16-10-11-19-20(12-16)29-15-28-19/h1-12H,13-15H2,(H,23,25)(H,26,27)
InChIKeyNUDDXJRZUWIRJY-UHFFFAOYSA-N
XLogP4.14
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.55
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-(2-methylsulfanylphenyl)propanamide
CID 51303066
2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-(2-benzylphenyl)acetamide
CID 8746784
2-hydroxy-N-(2-phenylsulfanylphenyl)acetamide
CID 8006850
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]acetamide
CID 46869814
1-(1,3-benzodioxol-5-yl)-5-oxo-N-(2-phenylsulfanylphenyl)pyrrolidine-3-carboxamide
CID 108791260
3,3-dimethyl-N-(2-phenylsulfanylphenyl)-2,4-dihydro-1,5-benzodioxepine-7-carboxamide
CID 100603915
2-(1,3-benzodioxol-5-yl)-N-[2-(ethylaminomethyl)phenyl]acetamide
CID 119439603
2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[2-(4-chlorophenyl)sulfanylphenyl]acetamide
CID 4809747
N-[4-[[2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]acetyl]amino]-2,5-dimethoxyphenyl]benzamide
CID 26650432
2-[(4-chlorophenyl)methylsulfanyl]-N-(2-phenylsulfanylphenyl)acetamide
CID 4153660
2-(1,3-benzodioxol-5-yl)-N-[2-(ethylaminomethyl)phenyl]acetamide;hydrochloride
CID 119439602
2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-(2-phenylethyl)acetamide
CID 8924126

Frequently Asked Questions

What is the IUPAC name of 5-[[[2-oxo-2-(2-phenylsulfanylanilino)ethyl]-sulfinoamino]methyl]-1,3-benzodioxole?
The IUPAC name of 5-[[[2-oxo-2-(2-phenylsulfanylanilino)ethyl]-sulfinoamino]methyl]-1,3-benzodioxole (CID 67043474) is 5-[[[2-oxo-2-(2-phenylsulfanylanilino)ethyl]-sulfinoamino]methyl]-1,3-benzodioxole.
What is the SMILES notation for 5-[[[2-oxo-2-(2-phenylsulfanylanilino)ethyl]-sulfinoamino]methyl]-1,3-benzodioxole?
The canonical SMILES for 5-[[[2-oxo-2-(2-phenylsulfanylanilino)ethyl]-sulfinoamino]methyl]-1,3-benzodioxole is O=C(CN(Cc1ccc2c(c1)OCO2)S(=O)O)Nc1ccccc1Sc1ccccc1.
What is the InChIKey of 5-[[[2-oxo-2-(2-phenylsulfanylanilino)ethyl]-sulfinoamino]methyl]-1,3-benzodioxole?
The InChIKey is NUDDXJRZUWIRJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O5S2/c25-22(23-18-8-4-5-9-21(18)30-17-6-2-1-3-7-17)14-24(31(26)27)13-16-10-11-19-20(12-16)29-15-28-19/h1-12H,13-15H2,(H,23,25)(H,26,27).
What are the key properties of 5-[[[2-oxo-2-(2-phenylsulfanylanilino)ethyl]-sulfinoamino]methyl]-1,3-benzodioxole?
5-[[[2-oxo-2-(2-phenylsulfanylanilino)ethyl]-sulfinoamino]methyl]-1,3-benzodioxole has a molecular weight of 456.55 g/mol, XLogP of 4.14, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[2-oxo-2-(2-phenylsulfanylanilino)ethyl]-sulfinoamino]methyl]-1,3-benzodioxole is sourced from PubChem (CID 67043474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).