1,3-dimethyl-5-[3-oxo-3-[4-(sulfinatoamino)anilino]propyl]benzene

C17H19N2O3S- — CID 157122355

IUPAC1,3-dimethyl-5-[3-oxo-3-[4-(sulfinatoamino)anilino]propyl]benzene
SMILESCc1cc(C)cc(CCC(=O)Nc2ccc(NS(=O)[O-])cc2)c1
InChIInChI=1S/C17H20N2O3S/c1-12-9-13(2)11-14(10-12)3-8-17(20)18-15-4-6-16(7-5-15)19-23(21)22/h4-7,9-11,19H,3,8H2,1-2H3,(H,18,20)(H,21,22)/p-1
InChIKeyOROJSWDZWOQXAI-UHFFFAOYSA-M
MW331.42 g/mol
LogP3.08
Rot. Bonds6

About 1,3-dimethyl-5-[3-oxo-3-[4-(sulfinatoamino)anilino]propyl]benzene

1,3-dimethyl-5-[3-oxo-3-[4-(sulfinatoamino)anilino]propyl]benzene (PubChem CID 157122355) has the molecular formula C17H19N2O3S- and a molecular weight of 331.42 g/mol. Its IUPAC name is 1,3-dimethyl-5-[3-oxo-3-[4-(sulfinatoamino)anilino]propyl]benzene.

Molecular Properties

Compound Name1,3-dimethyl-5-[3-oxo-3-[4-(sulfinatoamino)anilino]propyl]benzene
PubChem CID157122355
Molecular FormulaC17H19N2O3S-
Molecular Weight331.42 g/mol
Exact Mass331.11
IUPAC Name1,3-dimethyl-5-[3-oxo-3-[4-(sulfinatoamino)anilino]propyl]benzene
SMILESCc1cc(C)cc(CCC(=O)Nc2ccc(NS(=O)[O-])cc2)c1
InChIInChI=1S/C17H20N2O3S/c1-12-9-13(2)11-14(10-12)3-8-17(20)18-15-4-6-16(7-5-15)19-23(21)22/h4-7,9-11,19H,3,8H2,1-2H3,(H,18,20)(H,21,22)/p-1
InChIKeyOROJSWDZWOQXAI-UHFFFAOYSA-M
XLogP3.08
TPSA81.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N,3-bis(4-methylphenyl)propanamide
CID 19220434
1,2,3-trimethoxy-5-[3-oxo-3-[4-(sulfinoamino)anilino]propyl]benzene
CID 153265603
N-(4-methylphenyl)-3-phenylpropanamide
CID 778861
3-(4-hydroxy-3,5-dimethylphenyl)-N-(4-hydroxyphenyl)propanamide
CID 58875625
N-[4-[(2-cyanoacetyl)amino]phenyl]-3-(3-methylphenyl)propanamide
CID 108922603
N-[4-(2-chloroethyl)phenyl]-3-(3-methylphenyl)propanamide
CID 114299156
N'-(3,5-dimethylphenyl)-N-(4-methylphenyl)decanediamide
CID 173312766
3-(4-methylphenyl)-N-phenylpropanamide
CID 2995602
N-[4-(methylaminomethyl)phenyl]-3-(4-methylphenyl)propanamide
CID 106910048
N-(4-carbamothioylphenyl)-3-(3-methylphenyl)propanamide
CID 62365344
3-[4-[[2-(2,4,6-trimethylphenyl)acetyl]amino]phenyl]propanoic acid
CID 120528339
N-[4-[[2-(methylamino)acetyl]amino]phenyl]-3-phenylpropanamide
CID 54820849

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-5-[3-oxo-3-[4-(sulfinatoamino)anilino]propyl]benzene?
The IUPAC name of 1,3-dimethyl-5-[3-oxo-3-[4-(sulfinatoamino)anilino]propyl]benzene (CID 157122355) is 1,3-dimethyl-5-[3-oxo-3-[4-(sulfinatoamino)anilino]propyl]benzene.
What is the SMILES notation for 1,3-dimethyl-5-[3-oxo-3-[4-(sulfinatoamino)anilino]propyl]benzene?
The canonical SMILES for 1,3-dimethyl-5-[3-oxo-3-[4-(sulfinatoamino)anilino]propyl]benzene is Cc1cc(C)cc(CCC(=O)Nc2ccc(NS(=O)[O-])cc2)c1.
What is the InChIKey of 1,3-dimethyl-5-[3-oxo-3-[4-(sulfinatoamino)anilino]propyl]benzene?
The InChIKey is OROJSWDZWOQXAI-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H20N2O3S/c1-12-9-13(2)11-14(10-12)3-8-17(20)18-15-4-6-16(7-5-15)19-23(21)22/h4-7,9-11,19H,3,8H2,1-2H3,(H,18,20)(H,21,22)/p-1.
What are the key properties of 1,3-dimethyl-5-[3-oxo-3-[4-(sulfinatoamino)anilino]propyl]benzene?
1,3-dimethyl-5-[3-oxo-3-[4-(sulfinatoamino)anilino]propyl]benzene has a molecular weight of 331.42 g/mol, XLogP of 3.08, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-[3-oxo-3-[4-(sulfinatoamino)anilino]propyl]benzene is sourced from PubChem (CID 157122355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).