3-(4-chlorophenyl)-N-(4,4-difluoropiperidin-1-yl)sulfonyl-4-phenylpyrazolidine-3-carboxamide

C21H23ClF2N4O3S — CID 67173997

IUPAC3-(4-chlorophenyl)-N-(4,4-difluoropiperidin-1-yl)sulfonyl-4-phenylpyrazolidine-3-carboxamide
SMILESO=C(NS(=O)(=O)N1CCC(F)(F)CC1)C1(c2ccc(Cl)cc2)NNCC1c1ccccc1
InChIInChI=1S/C21H23ClF2N4O3S/c22-17-8-6-16(7-9-17)21(18(14-25-27-21)15-4-2-1-3-5-15)19(29)26-32(30,31)28-12-10-20(23,24)11-13-28/h1-9,18,25,27H,10-14H2,(H,26,29)
InChIKeySHWIKLORUWGMKV-UHFFFAOYSA-N
MW484.96 g/mol
LogP2.52
Rot. Bonds5

About 3-(4-chlorophenyl)-N-(4,4-difluoropiperidin-1-yl)sulfonyl-4-phenylpyrazolidine-3-carboxamide

3-(4-chlorophenyl)-N-(4,4-difluoropiperidin-1-yl)sulfonyl-4-phenylpyrazolidine-3-carboxamide (PubChem CID 67173997) has the molecular formula C21H23ClF2N4O3S and a molecular weight of 484.96 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-N-(4,4-difluoropiperidin-1-yl)sulfonyl-4-phenylpyrazolidine-3-carboxamide.

Molecular Properties

Compound Name3-(4-chlorophenyl)-N-(4,4-difluoropiperidin-1-yl)sulfonyl-4-phenylpyrazolidine-3-carboxamide
PubChem CID67173997
Molecular FormulaC21H23ClF2N4O3S
Molecular Weight484.96 g/mol
Exact Mass484.11
IUPAC Name3-(4-chlorophenyl)-N-(4,4-difluoropiperidin-1-yl)sulfonyl-4-phenylpyrazolidine-3-carboxamide
SMILESO=C(NS(=O)(=O)N1CCC(F)(F)CC1)C1(c2ccc(Cl)cc2)NNCC1c1ccccc1
InChIInChI=1S/C21H23ClF2N4O3S/c22-17-8-6-16(7-9-17)21(18(14-25-27-21)15-4-2-1-3-5-15)19(29)26-32(30,31)28-12-10-20(23,24)11-13-28/h1-9,18,25,27H,10-14H2,(H,26,29)
InChIKeySHWIKLORUWGMKV-UHFFFAOYSA-N
XLogP2.52
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.96
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-N-(4,4-difluoropiperidin-1-yl)sulfonyl-4-phenylpyrazolidine-3-carboxamide?
The IUPAC name of 3-(4-chlorophenyl)-N-(4,4-difluoropiperidin-1-yl)sulfonyl-4-phenylpyrazolidine-3-carboxamide (CID 67173997) is 3-(4-chlorophenyl)-N-(4,4-difluoropiperidin-1-yl)sulfonyl-4-phenylpyrazolidine-3-carboxamide.
What is the SMILES notation for 3-(4-chlorophenyl)-N-(4,4-difluoropiperidin-1-yl)sulfonyl-4-phenylpyrazolidine-3-carboxamide?
The canonical SMILES for 3-(4-chlorophenyl)-N-(4,4-difluoropiperidin-1-yl)sulfonyl-4-phenylpyrazolidine-3-carboxamide is O=C(NS(=O)(=O)N1CCC(F)(F)CC1)C1(c2ccc(Cl)cc2)NNCC1c1ccccc1.
What is the InChIKey of 3-(4-chlorophenyl)-N-(4,4-difluoropiperidin-1-yl)sulfonyl-4-phenylpyrazolidine-3-carboxamide?
The InChIKey is SHWIKLORUWGMKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClF2N4O3S/c22-17-8-6-16(7-9-17)21(18(14-25-27-21)15-4-2-1-3-5-15)19(29)26-32(30,31)28-12-10-20(23,24)11-13-28/h1-9,18,25,27H,10-14H2,(H,26,29).
What are the key properties of 3-(4-chlorophenyl)-N-(4,4-difluoropiperidin-1-yl)sulfonyl-4-phenylpyrazolidine-3-carboxamide?
3-(4-chlorophenyl)-N-(4,4-difluoropiperidin-1-yl)sulfonyl-4-phenylpyrazolidine-3-carboxamide has a molecular weight of 484.96 g/mol, XLogP of 2.52, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-N-(4,4-difluoropiperidin-1-yl)sulfonyl-4-phenylpyrazolidine-3-carboxamide is sourced from PubChem (CID 67173997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).