3-(3,4-dichlorophenyl)sulfonyl-N-(5-hydroxy-2-adamantyl)-1,3-thiazolidine-2-carboxamide

C20H24Cl2N2O4S2 — CID 53317318

IUPAC3-(3,4-dichlorophenyl)sulfonyl-N-(5-hydroxy-2-adamantyl)-1,3-thiazolidine-2-carboxamide
SMILESO=C(NC1C2CC3CC1CC(O)(C3)C2)C1SCCN1S(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C20H24Cl2N2O4S2/c21-15-2-1-14(7-16(15)22)30(27,28)24-3-4-29-19(24)18(25)23-17-12-5-11-6-13(17)10-20(26,8-11)9-12/h1-2,7,11-13,17,19,26H,3-6,8-10H2,(H,23,25)
InChIKeyDJOWGPKXRUOLPI-UHFFFAOYSA-N
MW491.46 g/mol
LogP3.11
Rot. Bonds4

About 3-(3,4-dichlorophenyl)sulfonyl-N-(5-hydroxy-2-adamantyl)-1,3-thiazolidine-2-carboxamide

3-(3,4-dichlorophenyl)sulfonyl-N-(5-hydroxy-2-adamantyl)-1,3-thiazolidine-2-carboxamide (PubChem CID 53317318) has the molecular formula C20H24Cl2N2O4S2 and a molecular weight of 491.46 g/mol. Its IUPAC name is 3-(3,4-dichlorophenyl)sulfonyl-N-(5-hydroxy-2-adamantyl)-1,3-thiazolidine-2-carboxamide.

Molecular Properties

Compound Name3-(3,4-dichlorophenyl)sulfonyl-N-(5-hydroxy-2-adamantyl)-1,3-thiazolidine-2-carboxamide
PubChem CID53317318
Molecular FormulaC20H24Cl2N2O4S2
Molecular Weight491.46 g/mol
Exact Mass490.06
IUPAC Name3-(3,4-dichlorophenyl)sulfonyl-N-(5-hydroxy-2-adamantyl)-1,3-thiazolidine-2-carboxamide
SMILESO=C(NC1C2CC3CC1CC(O)(C3)C2)C1SCCN1S(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C20H24Cl2N2O4S2/c21-15-2-1-14(7-16(15)22)30(27,28)24-3-4-29-19(24)18(25)23-17-12-5-11-6-13(17)10-20(26,8-11)9-12/h1-2,7,11-13,17,19,26H,3-6,8-10H2,(H,23,25)
InChIKeyDJOWGPKXRUOLPI-UHFFFAOYSA-N
XLogP3.11
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.46
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dichlorophenyl)sulfonyl-N-(5-hydroxy-2-adamantyl)-1,3-thiazolidine-2-carboxamide?
The IUPAC name of 3-(3,4-dichlorophenyl)sulfonyl-N-(5-hydroxy-2-adamantyl)-1,3-thiazolidine-2-carboxamide (CID 53317318) is 3-(3,4-dichlorophenyl)sulfonyl-N-(5-hydroxy-2-adamantyl)-1,3-thiazolidine-2-carboxamide.
What is the SMILES notation for 3-(3,4-dichlorophenyl)sulfonyl-N-(5-hydroxy-2-adamantyl)-1,3-thiazolidine-2-carboxamide?
The canonical SMILES for 3-(3,4-dichlorophenyl)sulfonyl-N-(5-hydroxy-2-adamantyl)-1,3-thiazolidine-2-carboxamide is O=C(NC1C2CC3CC1CC(O)(C3)C2)C1SCCN1S(=O)(=O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 3-(3,4-dichlorophenyl)sulfonyl-N-(5-hydroxy-2-adamantyl)-1,3-thiazolidine-2-carboxamide?
The InChIKey is DJOWGPKXRUOLPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24Cl2N2O4S2/c21-15-2-1-14(7-16(15)22)30(27,28)24-3-4-29-19(24)18(25)23-17-12-5-11-6-13(17)10-20(26,8-11)9-12/h1-2,7,11-13,17,19,26H,3-6,8-10H2,(H,23,25).
What are the key properties of 3-(3,4-dichlorophenyl)sulfonyl-N-(5-hydroxy-2-adamantyl)-1,3-thiazolidine-2-carboxamide?
3-(3,4-dichlorophenyl)sulfonyl-N-(5-hydroxy-2-adamantyl)-1,3-thiazolidine-2-carboxamide has a molecular weight of 491.46 g/mol, XLogP of 3.11, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dichlorophenyl)sulfonyl-N-(5-hydroxy-2-adamantyl)-1,3-thiazolidine-2-carboxamide is sourced from PubChem (CID 53317318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).