4-chloro-N-(3,4-dimethoxyphenyl)sulfanyl-3-(1-methylpyrrolidin-3-yl)oxyaniline

C19H23ClN2O3S — CID 142184501

IUPAC4-chloro-N-(3,4-dimethoxyphenyl)sulfanyl-3-(1-methylpyrrolidin-3-yl)oxyaniline
SMILESCOc1ccc(SNc2ccc(Cl)c(OC3CCN(C)C3)c2)cc1OC
InChIInChI=1S/C19H23ClN2O3S/c1-22-9-8-14(12-22)25-18-10-13(4-6-16(18)20)21-26-15-5-7-17(23-2)19(11-15)24-3/h4-7,10-11,14,21H,8-9,12H2,1-3H3
InChIKeyVGBJTNFGXYYQFM-UHFFFAOYSA-N
MW394.92 g/mol
LogP4.56
Rot. Bonds7

About 4-chloro-N-(3,4-dimethoxyphenyl)sulfanyl-3-(1-methylpyrrolidin-3-yl)oxyaniline

4-chloro-N-(3,4-dimethoxyphenyl)sulfanyl-3-(1-methylpyrrolidin-3-yl)oxyaniline (PubChem CID 142184501) has the molecular formula C19H23ClN2O3S and a molecular weight of 394.92 g/mol. Its IUPAC name is 4-chloro-N-(3,4-dimethoxyphenyl)sulfanyl-3-(1-methylpyrrolidin-3-yl)oxyaniline.

Molecular Properties

Compound Name4-chloro-N-(3,4-dimethoxyphenyl)sulfanyl-3-(1-methylpyrrolidin-3-yl)oxyaniline
PubChem CID142184501
Molecular FormulaC19H23ClN2O3S
Molecular Weight394.92 g/mol
Exact Mass394.11
IUPAC Name4-chloro-N-(3,4-dimethoxyphenyl)sulfanyl-3-(1-methylpyrrolidin-3-yl)oxyaniline
SMILESCOc1ccc(SNc2ccc(Cl)c(OC3CCN(C)C3)c2)cc1OC
InChIInChI=1S/C19H23ClN2O3S/c1-22-9-8-14(12-22)25-18-10-13(4-6-16(18)20)21-26-15-5-7-17(23-2)19(11-15)24-3/h4-7,10-11,14,21H,8-9,12H2,1-3H3
InChIKeyVGBJTNFGXYYQFM-UHFFFAOYSA-N
XLogP4.56
TPSA42.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.92
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(3,4-dimethoxyphenyl)sulfanyl-3-(1-methylpyrrolidin-3-yl)oxyaniline?
The IUPAC name of 4-chloro-N-(3,4-dimethoxyphenyl)sulfanyl-3-(1-methylpyrrolidin-3-yl)oxyaniline (CID 142184501) is 4-chloro-N-(3,4-dimethoxyphenyl)sulfanyl-3-(1-methylpyrrolidin-3-yl)oxyaniline.
What is the SMILES notation for 4-chloro-N-(3,4-dimethoxyphenyl)sulfanyl-3-(1-methylpyrrolidin-3-yl)oxyaniline?
The canonical SMILES for 4-chloro-N-(3,4-dimethoxyphenyl)sulfanyl-3-(1-methylpyrrolidin-3-yl)oxyaniline is COc1ccc(SNc2ccc(Cl)c(OC3CCN(C)C3)c2)cc1OC.
What is the InChIKey of 4-chloro-N-(3,4-dimethoxyphenyl)sulfanyl-3-(1-methylpyrrolidin-3-yl)oxyaniline?
The InChIKey is VGBJTNFGXYYQFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN2O3S/c1-22-9-8-14(12-22)25-18-10-13(4-6-16(18)20)21-26-15-5-7-17(23-2)19(11-15)24-3/h4-7,10-11,14,21H,8-9,12H2,1-3H3.
What are the key properties of 4-chloro-N-(3,4-dimethoxyphenyl)sulfanyl-3-(1-methylpyrrolidin-3-yl)oxyaniline?
4-chloro-N-(3,4-dimethoxyphenyl)sulfanyl-3-(1-methylpyrrolidin-3-yl)oxyaniline has a molecular weight of 394.92 g/mol, XLogP of 4.56, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(3,4-dimethoxyphenyl)sulfanyl-3-(1-methylpyrrolidin-3-yl)oxyaniline is sourced from PubChem (CID 142184501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).