N-[(1-acetylpyrrolidin-3-yl)-[4,5-dichloro-2-[(4-methoxyphenyl)methoxy]phenyl]methylidene]-2-methylpropane-2-sulfinamide

C25H30Cl2N2O4S — CID 156722930

IUPACN-[(1-acetylpyrrolidin-3-yl)-[4,5-dichloro-2-[(4-methoxyphenyl)methoxy]phenyl]methylidene]-2-methylpropane-2-sulfinamide
SMILESCOc1ccc(COc2cc(Cl)c(Cl)cc2C(=NS(=O)C(C)(C)C)C2CCN(C(C)=O)C2)cc1
InChIInChI=1S/C25H30Cl2N2O4S/c1-16(30)29-11-10-18(14-29)24(28-34(31)25(2,3)4)20-12-21(26)22(27)13-23(20)33-15-17-6-8-19(32-5)9-7-17/h6-9,12-13,18H,10-11,14-15H2,1-5H3
InChIKeyWWJKYBVAQPXIAU-UHFFFAOYSA-N
MW525.50 g/mol
LogP5.70
Rot. Bonds7

About N-[(1-acetylpyrrolidin-3-yl)-[4,5-dichloro-2-[(4-methoxyphenyl)methoxy]phenyl]methylidene]-2-methylpropane-2-sulfinamide

N-[(1-acetylpyrrolidin-3-yl)-[4,5-dichloro-2-[(4-methoxyphenyl)methoxy]phenyl]methylidene]-2-methylpropane-2-sulfinamide (PubChem CID 156722930) has the molecular formula C25H30Cl2N2O4S and a molecular weight of 525.50 g/mol. Its IUPAC name is N-[(1-acetylpyrrolidin-3-yl)-[4,5-dichloro-2-[(4-methoxyphenyl)methoxy]phenyl]methylidene]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound NameN-[(1-acetylpyrrolidin-3-yl)-[4,5-dichloro-2-[(4-methoxyphenyl)methoxy]phenyl]methylidene]-2-methylpropane-2-sulfinamide
PubChem CID156722930
Molecular FormulaC25H30Cl2N2O4S
Molecular Weight525.50 g/mol
Exact Mass524.13
IUPAC NameN-[(1-acetylpyrrolidin-3-yl)-[4,5-dichloro-2-[(4-methoxyphenyl)methoxy]phenyl]methylidene]-2-methylpropane-2-sulfinamide
SMILESCOc1ccc(COc2cc(Cl)c(Cl)cc2C(=NS(=O)C(C)(C)C)C2CCN(C(C)=O)C2)cc1
InChIInChI=1S/C25H30Cl2N2O4S/c1-16(30)29-11-10-18(14-29)24(28-34(31)25(2,3)4)20-12-21(26)22(27)13-23(20)33-15-17-6-8-19(32-5)9-7-17/h6-9,12-13,18H,10-11,14-15H2,1-5H3
InChIKeyWWJKYBVAQPXIAU-UHFFFAOYSA-N
XLogP5.70
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.50
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

[2-chloro-4,5-bis[(4-methoxyphenyl)methoxy]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 86746099
[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]phenyl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 163288665
5-chloro-4-[(4-methoxyphenyl)methoxy]-N-methyl-2-[[(2R)-oxiran-2-yl]methoxy]benzamide
CID 57494315
1-[2-[(4-chlorophenyl)methoxy]benzoyl]pyrrolidine-3-carboxylic acid
CID 119354683
[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[3-chloro-4,5-bis[(4-methoxyphenyl)methoxy]phenyl]methanone
CID 71259982
1-[2-(4-methoxyphenyl)acetyl]pyrrolidine-3-carboxylic acid
CID 63006760
1-[2,4-bis[(4-methoxyphenyl)methoxy]phenyl]ethanone
CID 11280801
2-[(4-chlorophenyl)methoxy]-4-methoxybenzoic acid
CID 20991387
azepan-1-yl-[1-[4-[(4-chlorophenyl)methoxy]-3-methoxybenzoyl]piperidin-4-yl]methanone
CID 55407568
2-[5-chloro-2-[(4-methoxyphenyl)methoxy]phenyl]acetic acid
CID 139026989
2-[(4-chlorophenyl)methoxy]-5-methoxybenzoic acid
CID 43212927
benzyl (3S)-1-acetylpyrrolidine-3-carboxylate
CID 157025963

Frequently Asked Questions

What is the IUPAC name of N-[(1-acetylpyrrolidin-3-yl)-[4,5-dichloro-2-[(4-methoxyphenyl)methoxy]phenyl]methylidene]-2-methylpropane-2-sulfinamide?
The IUPAC name of N-[(1-acetylpyrrolidin-3-yl)-[4,5-dichloro-2-[(4-methoxyphenyl)methoxy]phenyl]methylidene]-2-methylpropane-2-sulfinamide (CID 156722930) is N-[(1-acetylpyrrolidin-3-yl)-[4,5-dichloro-2-[(4-methoxyphenyl)methoxy]phenyl]methylidene]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for N-[(1-acetylpyrrolidin-3-yl)-[4,5-dichloro-2-[(4-methoxyphenyl)methoxy]phenyl]methylidene]-2-methylpropane-2-sulfinamide?
The canonical SMILES for N-[(1-acetylpyrrolidin-3-yl)-[4,5-dichloro-2-[(4-methoxyphenyl)methoxy]phenyl]methylidene]-2-methylpropane-2-sulfinamide is COc1ccc(COc2cc(Cl)c(Cl)cc2C(=NS(=O)C(C)(C)C)C2CCN(C(C)=O)C2)cc1.
What is the InChIKey of N-[(1-acetylpyrrolidin-3-yl)-[4,5-dichloro-2-[(4-methoxyphenyl)methoxy]phenyl]methylidene]-2-methylpropane-2-sulfinamide?
The InChIKey is WWJKYBVAQPXIAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30Cl2N2O4S/c1-16(30)29-11-10-18(14-29)24(28-34(31)25(2,3)4)20-12-21(26)22(27)13-23(20)33-15-17-6-8-19(32-5)9-7-17/h6-9,12-13,18H,10-11,14-15H2,1-5H3.
What are the key properties of N-[(1-acetylpyrrolidin-3-yl)-[4,5-dichloro-2-[(4-methoxyphenyl)methoxy]phenyl]methylidene]-2-methylpropane-2-sulfinamide?
N-[(1-acetylpyrrolidin-3-yl)-[4,5-dichloro-2-[(4-methoxyphenyl)methoxy]phenyl]methylidene]-2-methylpropane-2-sulfinamide has a molecular weight of 525.50 g/mol, XLogP of 5.70, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-acetylpyrrolidin-3-yl)-[4,5-dichloro-2-[(4-methoxyphenyl)methoxy]phenyl]methylidene]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 156722930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).