5-(5-chloro-2-hydroxyphenyl)-N-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]pyrazolidine-3-carboxamide

C22H27ClN4O4S — CID 75653285

IUPAC5-(5-chloro-2-hydroxyphenyl)-N-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]pyrazolidine-3-carboxamide
SMILESCC1CCCN(S(=O)(=O)c2ccc(NC(=O)C3CC(c4cc(Cl)ccc4O)NN3)cc2)C1
InChIInChI=1S/C22H27ClN4O4S/c1-14-3-2-10-27(13-14)32(30,31)17-7-5-16(6-8-17)24-22(29)20-12-19(25-26-20)18-11-15(23)4-9-21(18)28/h4-9,11,14,19-20,25-26,28H,2-3,10,12-13H2,1H3,(H,24,29)
InChIKeyDXVUERFLJQZNFH-UHFFFAOYSA-N
MW479.00 g/mol
LogP3.01
Rot. Bonds5

About 5-(5-chloro-2-hydroxyphenyl)-N-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]pyrazolidine-3-carboxamide

5-(5-chloro-2-hydroxyphenyl)-N-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]pyrazolidine-3-carboxamide (PubChem CID 75653285) has the molecular formula C22H27ClN4O4S and a molecular weight of 479.00 g/mol. Its IUPAC name is 5-(5-chloro-2-hydroxyphenyl)-N-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]pyrazolidine-3-carboxamide.

Molecular Properties

Compound Name5-(5-chloro-2-hydroxyphenyl)-N-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]pyrazolidine-3-carboxamide
PubChem CID75653285
Molecular FormulaC22H27ClN4O4S
Molecular Weight479.00 g/mol
Exact Mass478.14
IUPAC Name5-(5-chloro-2-hydroxyphenyl)-N-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]pyrazolidine-3-carboxamide
SMILESCC1CCCN(S(=O)(=O)c2ccc(NC(=O)C3CC(c4cc(Cl)ccc4O)NN3)cc2)C1
InChIInChI=1S/C22H27ClN4O4S/c1-14-3-2-10-27(13-14)32(30,31)17-7-5-16(6-8-17)24-22(29)20-12-19(25-26-20)18-11-15(23)4-9-21(18)28/h4-9,11,14,19-20,25-26,28H,2-3,10,12-13H2,1H3,(H,24,29)
InChIKeyDXVUERFLJQZNFH-UHFFFAOYSA-N
XLogP3.01
TPSA110.77 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.00
LogP ≤ 53.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

trans-(1S,2S)-2-methyl-N-[4-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]cyclopropane-1-carboxamide
CID 99860038
2-methyl-N-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]cyclopropane-1-carboxamide
CID 17218057
N-[4-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]acetamide
CID 743584
N-[4-[(3S)-3-methylpiperidin-1-yl]sulfonylphenyl]acetamide
CID 743581
(3S)-1-(4-chlorophenyl)sulfonyl-3-methylpiperidine
CID 710396
N-(4-chlorophenyl)-1-(4-chlorophenyl)sulfonylpiperidine-3-carboxamide
CID 16862472
(3R)-1-(4-chlorophenyl)sulfonyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)piperidine-3-carboxamide
CID 100673677
5-(2,4-dimethoxyphenyl)-N-(4-piperidin-1-ylsulfonylphenyl)pyrazolidine-3-carboxamide
CID 75283576
N-[4-(azepan-1-ylsulfonyl)phenyl]-5-(4-methylphenyl)pyrazolidine-3-carboxamide
CID 75605691
N-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]-9-oxobicyclo[3.3.1]nonane-3-carboxamide
CID 16547474
(3S)-N-[4-(azepan-1-ylsulfonyl)phenyl]-1-(4-chlorophenyl)sulfonylpiperidine-3-carboxamide
CID 100673660
(3R)-1-(4-chlorophenyl)sulfonyl-N-(4-piperidin-1-ylsulfonylphenyl)piperidine-3-carboxamide
CID 100673047

Frequently Asked Questions

What is the IUPAC name of 5-(5-chloro-2-hydroxyphenyl)-N-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]pyrazolidine-3-carboxamide?
The IUPAC name of 5-(5-chloro-2-hydroxyphenyl)-N-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]pyrazolidine-3-carboxamide (CID 75653285) is 5-(5-chloro-2-hydroxyphenyl)-N-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]pyrazolidine-3-carboxamide.
What is the SMILES notation for 5-(5-chloro-2-hydroxyphenyl)-N-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]pyrazolidine-3-carboxamide?
The canonical SMILES for 5-(5-chloro-2-hydroxyphenyl)-N-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]pyrazolidine-3-carboxamide is CC1CCCN(S(=O)(=O)c2ccc(NC(=O)C3CC(c4cc(Cl)ccc4O)NN3)cc2)C1.
What is the InChIKey of 5-(5-chloro-2-hydroxyphenyl)-N-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]pyrazolidine-3-carboxamide?
The InChIKey is DXVUERFLJQZNFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN4O4S/c1-14-3-2-10-27(13-14)32(30,31)17-7-5-16(6-8-17)24-22(29)20-12-19(25-26-20)18-11-15(23)4-9-21(18)28/h4-9,11,14,19-20,25-26,28H,2-3,10,12-13H2,1H3,(H,24,29).
What are the key properties of 5-(5-chloro-2-hydroxyphenyl)-N-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]pyrazolidine-3-carboxamide?
5-(5-chloro-2-hydroxyphenyl)-N-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]pyrazolidine-3-carboxamide has a molecular weight of 479.00 g/mol, XLogP of 3.01, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-chloro-2-hydroxyphenyl)-N-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]pyrazolidine-3-carboxamide is sourced from PubChem (CID 75653285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).