4-[5-(3-hydroxypyrrolidin-1-yl)sulfonyl-2-methoxyphenyl]piperazine-1-carbaldehyde

C16H23N3O5S — CID 178181443

IUPAC4-[5-(3-hydroxypyrrolidin-1-yl)sulfonyl-2-methoxyphenyl]piperazine-1-carbaldehyde
SMILESCOc1ccc(S(=O)(=O)N2CCC(O)C2)cc1N1CCN(C=O)CC1
InChIInChI=1S/C16H23N3O5S/c1-24-16-3-2-14(25(22,23)19-5-4-13(21)11-19)10-15(16)18-8-6-17(12-20)7-9-18/h2-3,10,12-13,21H,4-9,11H2,1H3
InChIKeyXXJVGUJAMJFOIP-UHFFFAOYSA-N
MW369.44 g/mol
LogP-0.27
Rot. Bonds5

About 4-[5-(3-hydroxypyrrolidin-1-yl)sulfonyl-2-methoxyphenyl]piperazine-1-carbaldehyde

4-[5-(3-hydroxypyrrolidin-1-yl)sulfonyl-2-methoxyphenyl]piperazine-1-carbaldehyde (PubChem CID 178181443) has the molecular formula C16H23N3O5S and a molecular weight of 369.44 g/mol. Its IUPAC name is 4-[5-(3-hydroxypyrrolidin-1-yl)sulfonyl-2-methoxyphenyl]piperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-[5-(3-hydroxypyrrolidin-1-yl)sulfonyl-2-methoxyphenyl]piperazine-1-carbaldehyde
PubChem CID178181443
Molecular FormulaC16H23N3O5S
Molecular Weight369.44 g/mol
Exact Mass369.14
IUPAC Name4-[5-(3-hydroxypyrrolidin-1-yl)sulfonyl-2-methoxyphenyl]piperazine-1-carbaldehyde
SMILESCOc1ccc(S(=O)(=O)N2CCC(O)C2)cc1N1CCN(C=O)CC1
InChIInChI=1S/C16H23N3O5S/c1-24-16-3-2-14(25(22,23)19-5-4-13(21)11-19)10-15(16)18-8-6-17(12-20)7-9-18/h2-3,10,12-13,21H,4-9,11H2,1H3
InChIKeyXXJVGUJAMJFOIP-UHFFFAOYSA-N
XLogP-0.27
TPSA90.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.44
LogP ≤ 5-0.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3S)-1-(3,4-dimethoxyphenyl)sulfonylpyrrolidin-3-ol
CID 79031397
N-[5-[(3R)-3-hydroxypyrrolidin-1-yl]sulfonyl-2-methoxyphenyl]acetamide
CID 66291596
1-(3,4-dimethoxyphenyl)sulfonyl-4-[2-methoxy-5-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]piperazine
CID 98402108
5-[(3S)-3-hydroxypiperidin-1-yl]sulfonyl-2-methoxybenzoic acid
CID 107216444
(3R)-1-(3-methoxyphenyl)sulfonylpyrrolidin-3-ol
CID 81258608
1-(3-bromo-4-methoxyphenyl)sulfonylpiperidin-4-ol
CID 43502818
1-(4-methoxy-3-nitrophenyl)sulfonylpiperidin-3-ol
CID 43394251
1-(3,4-dimethoxyphenyl)sulfonyl-3-methoxypyrrolidine
CID 108781072
1-(3,4-dimethoxyphenyl)sulfonylpyrrolidine-3-carboxylic acid
CID 63031833
(2-chloro-4-fluorophenyl)-[8-[5-(3-hydroxypyrrolidin-1-yl)sulfonyl-2-methoxyphenyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]methanone
CID 170743906
1-[2-methoxy-5-(3-methylpiperidin-1-yl)sulfonylphenyl]-4-(3-methoxyphenyl)sulfonylpiperazine
CID 46088470
1-(3,4-dimethoxyphenyl)sulfonyl-4-(2-methoxyphenyl)piperazine
CID 1201987

Frequently Asked Questions

What is the IUPAC name of 4-[5-(3-hydroxypyrrolidin-1-yl)sulfonyl-2-methoxyphenyl]piperazine-1-carbaldehyde?
The IUPAC name of 4-[5-(3-hydroxypyrrolidin-1-yl)sulfonyl-2-methoxyphenyl]piperazine-1-carbaldehyde (CID 178181443) is 4-[5-(3-hydroxypyrrolidin-1-yl)sulfonyl-2-methoxyphenyl]piperazine-1-carbaldehyde.
What is the SMILES notation for 4-[5-(3-hydroxypyrrolidin-1-yl)sulfonyl-2-methoxyphenyl]piperazine-1-carbaldehyde?
The canonical SMILES for 4-[5-(3-hydroxypyrrolidin-1-yl)sulfonyl-2-methoxyphenyl]piperazine-1-carbaldehyde is COc1ccc(S(=O)(=O)N2CCC(O)C2)cc1N1CCN(C=O)CC1.
What is the InChIKey of 4-[5-(3-hydroxypyrrolidin-1-yl)sulfonyl-2-methoxyphenyl]piperazine-1-carbaldehyde?
The InChIKey is XXJVGUJAMJFOIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O5S/c1-24-16-3-2-14(25(22,23)19-5-4-13(21)11-19)10-15(16)18-8-6-17(12-20)7-9-18/h2-3,10,12-13,21H,4-9,11H2,1H3.
What are the key properties of 4-[5-(3-hydroxypyrrolidin-1-yl)sulfonyl-2-methoxyphenyl]piperazine-1-carbaldehyde?
4-[5-(3-hydroxypyrrolidin-1-yl)sulfonyl-2-methoxyphenyl]piperazine-1-carbaldehyde has a molecular weight of 369.44 g/mol, XLogP of -0.27, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3-hydroxypyrrolidin-1-yl)sulfonyl-2-methoxyphenyl]piperazine-1-carbaldehyde is sourced from PubChem (CID 178181443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).