N'-[2-[(4-chlorophenyl)methyl]bicyclo[2.2.1]heptane-2-carbonyl]-1,1-dioxothiolane-3-carbohydrazide

C20H25ClN2O4S — CID 166209735

IUPACN'-[2-[(4-chlorophenyl)methyl]bicyclo[2.2.1]heptane-2-carbonyl]-1,1-dioxothiolane-3-carbohydrazide
SMILESO=C(NNC(=O)C1(Cc2ccc(Cl)cc2)CC2CCC1C2)C1CCS(=O)(=O)C1
InChIInChI=1S/C20H25ClN2O4S/c21-17-5-2-13(3-6-17)10-20(11-14-1-4-16(20)9-14)19(25)23-22-18(24)15-7-8-28(26,27)12-15/h2-3,5-6,14-16H,1,4,7-12H2,(H,22,24)(H,23,25)
InChIKeyOWFQRLRCLXKIJQ-UHFFFAOYSA-N
MW424.95 g/mol
LogP2.27
Rot. Bonds4

About N'-[2-[(4-chlorophenyl)methyl]bicyclo[2.2.1]heptane-2-carbonyl]-1,1-dioxothiolane-3-carbohydrazide

N'-[2-[(4-chlorophenyl)methyl]bicyclo[2.2.1]heptane-2-carbonyl]-1,1-dioxothiolane-3-carbohydrazide (PubChem CID 166209735) has the molecular formula C20H25ClN2O4S and a molecular weight of 424.95 g/mol. Its IUPAC name is N'-[2-[(4-chlorophenyl)methyl]bicyclo[2.2.1]heptane-2-carbonyl]-1,1-dioxothiolane-3-carbohydrazide.

Molecular Properties

Compound NameN'-[2-[(4-chlorophenyl)methyl]bicyclo[2.2.1]heptane-2-carbonyl]-1,1-dioxothiolane-3-carbohydrazide
PubChem CID166209735
Molecular FormulaC20H25ClN2O4S
Molecular Weight424.95 g/mol
Exact Mass424.12
IUPAC NameN'-[2-[(4-chlorophenyl)methyl]bicyclo[2.2.1]heptane-2-carbonyl]-1,1-dioxothiolane-3-carbohydrazide
SMILESO=C(NNC(=O)C1(Cc2ccc(Cl)cc2)CC2CCC1C2)C1CCS(=O)(=O)C1
InChIInChI=1S/C20H25ClN2O4S/c21-17-5-2-13(3-6-17)10-20(11-14-1-4-16(20)9-14)19(25)23-22-18(24)15-7-8-28(26,27)12-15/h2-3,5-6,14-16H,1,4,7-12H2,(H,22,24)(H,23,25)
InChIKeyOWFQRLRCLXKIJQ-UHFFFAOYSA-N
XLogP2.27
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.95
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N'-[2-[(4-chlorophenyl)methyl]bicyclo[2.2.1]heptane-2-carbonyl]-1,1-dioxothiolane-3-carbohydrazide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N'-[2-[(4-chlorophenyl)methyl]bicyclo[2.2.1]heptane-2-carbonyl]-1,1-dioxothiolane-3-carbohydrazide?
The IUPAC name of N'-[2-[(4-chlorophenyl)methyl]bicyclo[2.2.1]heptane-2-carbonyl]-1,1-dioxothiolane-3-carbohydrazide (CID 166209735) is N'-[2-[(4-chlorophenyl)methyl]bicyclo[2.2.1]heptane-2-carbonyl]-1,1-dioxothiolane-3-carbohydrazide.
What is the SMILES notation for N'-[2-[(4-chlorophenyl)methyl]bicyclo[2.2.1]heptane-2-carbonyl]-1,1-dioxothiolane-3-carbohydrazide?
The canonical SMILES for N'-[2-[(4-chlorophenyl)methyl]bicyclo[2.2.1]heptane-2-carbonyl]-1,1-dioxothiolane-3-carbohydrazide is O=C(NNC(=O)C1(Cc2ccc(Cl)cc2)CC2CCC1C2)C1CCS(=O)(=O)C1.
What is the InChIKey of N'-[2-[(4-chlorophenyl)methyl]bicyclo[2.2.1]heptane-2-carbonyl]-1,1-dioxothiolane-3-carbohydrazide?
The InChIKey is OWFQRLRCLXKIJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN2O4S/c21-17-5-2-13(3-6-17)10-20(11-14-1-4-16(20)9-14)19(25)23-22-18(24)15-7-8-28(26,27)12-15/h2-3,5-6,14-16H,1,4,7-12H2,(H,22,24)(H,23,25).
What are the key properties of N'-[2-[(4-chlorophenyl)methyl]bicyclo[2.2.1]heptane-2-carbonyl]-1,1-dioxothiolane-3-carbohydrazide?
N'-[2-[(4-chlorophenyl)methyl]bicyclo[2.2.1]heptane-2-carbonyl]-1,1-dioxothiolane-3-carbohydrazide has a molecular weight of 424.95 g/mol, XLogP of 2.27, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[(4-chlorophenyl)methyl]bicyclo[2.2.1]heptane-2-carbonyl]-1,1-dioxothiolane-3-carbohydrazide is sourced from PubChem (CID 166209735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).