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'}

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Related Compounds

2-(4-chlorophenyl)-1-(1,1-dioxothiolan-3-yl)ethanone
CID 64904345
3-[3-[(4-chlorophenyl)methyl]azetidin-3-yl]thiolane 1,1-dioxide
CID 79451612
1-[2-(4-chlorophenyl)sulfanylethyl]-3-[[(3R)-1,1-dioxothiolane-3-carbonyl]amino]thiourea
CID 8562283
1-[2-(4-chlorophenyl)sulfanylethyl]-3-[[(3S)-1,1-dioxothiolane-3-carbonyl]amino]thiourea
CID 8562276
(3S)-N'-[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]-1,1-dioxothiolane-3-carbohydrazide
CID 9083384
(1S,2S,4S)-N-(2-amino-2-oxoethyl)-2-benzylbicyclo[2.2.1]heptane-2-carboxamide
CID 98773407
(4-chlorophenyl) 1,1-dioxothiolane-3-carboxylate
CID 16566374
N-[4-(hydroxymethyl)phenyl]-1,1-dioxothiolane-3-carboxamide
CID 64793559
(3R)-6-chloro-N'-[(3R)-1,1-dioxothiolane-3-carbonyl]-3,4-dihydro-2H-chromene-3-carbohydrazide
CID 9082991
(3R)-N'-(5-chloro-2-methoxybenzoyl)-1,1-dioxothiolane-3-carbohydrazide
CID 9085274
N-[[4-(hydroxymethyl)phenyl]methyl]-1,1-dioxothiolane-3-carboxamide
CID 107231377
N-[(2,4-dichlorophenyl)methyl]-1,1-dioxothiolane-3-carboxamide
CID 84925742

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).