2-[(2,4-dichloro-5-piperidin-1-ylsulfonylphenyl)methoxy]-2-(3-methoxyphenyl)acetaldehyde

C21H23Cl2NO5S — CID 87886255

IUPAC2-[(2,4-dichloro-5-piperidin-1-ylsulfonylphenyl)methoxy]-2-(3-methoxyphenyl)acetaldehyde
SMILESCOc1cccc(C(C=O)OCc2cc(S(=O)(=O)N3CCCCC3)c(Cl)cc2Cl)c1
InChIInChI=1S/C21H23Cl2NO5S/c1-28-17-7-5-6-15(10-17)20(13-25)29-14-16-11-21(19(23)12-18(16)22)30(26,27)24-8-3-2-4-9-24/h5-7,10-13,20H,2-4,8-9,14H2,1H3
InChIKeyWBTMJBISARSSQV-UHFFFAOYSA-N
MW472.39 g/mol
LogP4.63
Rot. Bonds8

About 2-[(2,4-dichloro-5-piperidin-1-ylsulfonylphenyl)methoxy]-2-(3-methoxyphenyl)acetaldehyde

2-[(2,4-dichloro-5-piperidin-1-ylsulfonylphenyl)methoxy]-2-(3-methoxyphenyl)acetaldehyde (PubChem CID 87886255) has the molecular formula C21H23Cl2NO5S and a molecular weight of 472.39 g/mol. Its IUPAC name is 2-[(2,4-dichloro-5-piperidin-1-ylsulfonylphenyl)methoxy]-2-(3-methoxyphenyl)acetaldehyde.

Molecular Properties

Compound Name2-[(2,4-dichloro-5-piperidin-1-ylsulfonylphenyl)methoxy]-2-(3-methoxyphenyl)acetaldehyde
PubChem CID87886255
Molecular FormulaC21H23Cl2NO5S
Molecular Weight472.39 g/mol
Exact Mass471.07
IUPAC Name2-[(2,4-dichloro-5-piperidin-1-ylsulfonylphenyl)methoxy]-2-(3-methoxyphenyl)acetaldehyde
SMILESCOc1cccc(C(C=O)OCc2cc(S(=O)(=O)N3CCCCC3)c(Cl)cc2Cl)c1
InChIInChI=1S/C21H23Cl2NO5S/c1-28-17-7-5-6-15(10-17)20(13-25)29-14-16-11-21(19(23)12-18(16)22)30(26,27)24-8-3-2-4-9-24/h5-7,10-13,20H,2-4,8-9,14H2,1H3
InChIKeyWBTMJBISARSSQV-UHFFFAOYSA-N
XLogP4.63
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.39
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-ethoxy-2-(3-methoxyphenyl)acetaldehyde
CID 129199810
2-[(2,4-dichloro-5-piperidin-1-ylsulfonylphenyl)methoxy]-1-naphthalen-2-ylethanone
CID 11420479
N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-4-methyl-3-piperidin-1-ylsulfonylbenzamide
CID 17480002
1-[(2S)-2-[(3-chlorophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]-4-(4-chlorophenyl)sulfonylpiperazine
CID 98403135
1-(2,3-dichlorophenyl)sulfonyl-4-[(3-methoxyphenyl)methyl]piperazin-4-ium
CID 8758193
N-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-2-(2,4-dimethoxyphenyl)acetamide
CID 55364569
1-[2-[(3-chlorophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]-4-(2,6-difluorophenyl)sulfonylpiperazine
CID 46098993
methyl 3-[4-[(2R)-2-[(3-chlorophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]piperazin-1-yl]sulfonylthiophene-2-carboxylate
CID 98403244
1-[2-[(3-chlorophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]-4-thiophen-2-ylsulfonylpiperazine
CID 46092556
1-(5-chloro-2-methoxyphenyl)sulfonylpiperidine
CID 757936
5-(azepan-1-ylsulfonyl)-1-[(3-methoxyphenyl)methyl]pyridin-2-one
CID 53170579
5-(azepan-1-ylsulfonyl)-4-chloro-2-methoxybenzoic acid
CID 20506094

Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dichloro-5-piperidin-1-ylsulfonylphenyl)methoxy]-2-(3-methoxyphenyl)acetaldehyde?
The IUPAC name of 2-[(2,4-dichloro-5-piperidin-1-ylsulfonylphenyl)methoxy]-2-(3-methoxyphenyl)acetaldehyde (CID 87886255) is 2-[(2,4-dichloro-5-piperidin-1-ylsulfonylphenyl)methoxy]-2-(3-methoxyphenyl)acetaldehyde.
What is the SMILES notation for 2-[(2,4-dichloro-5-piperidin-1-ylsulfonylphenyl)methoxy]-2-(3-methoxyphenyl)acetaldehyde?
The canonical SMILES for 2-[(2,4-dichloro-5-piperidin-1-ylsulfonylphenyl)methoxy]-2-(3-methoxyphenyl)acetaldehyde is COc1cccc(C(C=O)OCc2cc(S(=O)(=O)N3CCCCC3)c(Cl)cc2Cl)c1.
What is the InChIKey of 2-[(2,4-dichloro-5-piperidin-1-ylsulfonylphenyl)methoxy]-2-(3-methoxyphenyl)acetaldehyde?
The InChIKey is WBTMJBISARSSQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23Cl2NO5S/c1-28-17-7-5-6-15(10-17)20(13-25)29-14-16-11-21(19(23)12-18(16)22)30(26,27)24-8-3-2-4-9-24/h5-7,10-13,20H,2-4,8-9,14H2,1H3.
What are the key properties of 2-[(2,4-dichloro-5-piperidin-1-ylsulfonylphenyl)methoxy]-2-(3-methoxyphenyl)acetaldehyde?
2-[(2,4-dichloro-5-piperidin-1-ylsulfonylphenyl)methoxy]-2-(3-methoxyphenyl)acetaldehyde has a molecular weight of 472.39 g/mol, XLogP of 4.63, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-dichloro-5-piperidin-1-ylsulfonylphenyl)methoxy]-2-(3-methoxyphenyl)acetaldehyde is sourced from PubChem (CID 87886255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).