N-(4-chlorophenyl)-4-[(3,3-dimethyl-1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)methyl]benzamide

C18H18ClN3O4S — CID 10319246

IUPACN-(4-chlorophenyl)-4-[(3,3-dimethyl-1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)methyl]benzamide
SMILESCC1(C)C(=O)NS(=O)(=O)N1Cc1ccc(C(=O)Nc2ccc(Cl)cc2)cc1
InChIInChI=1S/C18H18ClN3O4S/c1-18(2)17(24)21-27(25,26)22(18)11-12-3-5-13(6-4-12)16(23)20-15-9-7-14(19)8-10-15/h3-10H,11H2,1-2H3,(H,20,23)(H,21,24)
InChIKeyNYXPBDRVNFYLIE-UHFFFAOYSA-N
MW407.88 g/mol
LogP2.55
Rot. Bonds4

About N-(4-chlorophenyl)-4-[(3,3-dimethyl-1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)methyl]benzamide

N-(4-chlorophenyl)-4-[(3,3-dimethyl-1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)methyl]benzamide (PubChem CID 10319246) has the molecular formula C18H18ClN3O4S and a molecular weight of 407.88 g/mol. Its IUPAC name is N-(4-chlorophenyl)-4-[(3,3-dimethyl-1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)methyl]benzamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-4-[(3,3-dimethyl-1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)methyl]benzamide
PubChem CID10319246
Molecular FormulaC18H18ClN3O4S
Molecular Weight407.88 g/mol
Exact Mass407.07
IUPAC NameN-(4-chlorophenyl)-4-[(3,3-dimethyl-1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)methyl]benzamide
SMILESCC1(C)C(=O)NS(=O)(=O)N1Cc1ccc(C(=O)Nc2ccc(Cl)cc2)cc1
InChIInChI=1S/C18H18ClN3O4S/c1-18(2)17(24)21-27(25,26)22(18)11-12-3-5-13(6-4-12)16(23)20-15-9-7-14(19)8-10-15/h3-10H,11H2,1-2H3,(H,20,23)(H,21,24)
InChIKeyNYXPBDRVNFYLIE-UHFFFAOYSA-N
XLogP2.55
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.88
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-4-[(3,3-dimethyl-1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)methyl]benzamide?
The IUPAC name of N-(4-chlorophenyl)-4-[(3,3-dimethyl-1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)methyl]benzamide (CID 10319246) is N-(4-chlorophenyl)-4-[(3,3-dimethyl-1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)methyl]benzamide.
What is the SMILES notation for N-(4-chlorophenyl)-4-[(3,3-dimethyl-1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)methyl]benzamide?
The canonical SMILES for N-(4-chlorophenyl)-4-[(3,3-dimethyl-1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)methyl]benzamide is CC1(C)C(=O)NS(=O)(=O)N1Cc1ccc(C(=O)Nc2ccc(Cl)cc2)cc1.
What is the InChIKey of N-(4-chlorophenyl)-4-[(3,3-dimethyl-1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)methyl]benzamide?
The InChIKey is NYXPBDRVNFYLIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3O4S/c1-18(2)17(24)21-27(25,26)22(18)11-12-3-5-13(6-4-12)16(23)20-15-9-7-14(19)8-10-15/h3-10H,11H2,1-2H3,(H,20,23)(H,21,24).
What are the key properties of N-(4-chlorophenyl)-4-[(3,3-dimethyl-1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)methyl]benzamide?
N-(4-chlorophenyl)-4-[(3,3-dimethyl-1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)methyl]benzamide has a molecular weight of 407.88 g/mol, XLogP of 2.55, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-4-[(3,3-dimethyl-1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)methyl]benzamide is sourced from PubChem (CID 10319246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).