N'-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide

C18H18F4N2O3S2 — CID 60585446

IUPACN'-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide
SMILESO=C(NNS(=O)(=O)c1ccc(F)c(C(F)(F)F)c1)c1cc2c(s1)CCCCCC2
InChIInChI=1S/C18H18F4N2O3S2/c19-14-8-7-12(10-13(14)18(20,21)22)29(26,27)24-23-17(25)16-9-11-5-3-1-2-4-6-15(11)28-16/h7-10,24H,1-6H2,(H,23,25)
InChIKeyKKQXKLMPNVZSKW-UHFFFAOYSA-N
MW450.48 g/mol
LogP4.19
Rot. Bonds4

About N'-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide

N'-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide (PubChem CID 60585446) has the molecular formula C18H18F4N2O3S2 and a molecular weight of 450.48 g/mol. Its IUPAC name is N'-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide.

Molecular Properties

Compound NameN'-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide
PubChem CID60585446
Molecular FormulaC18H18F4N2O3S2
Molecular Weight450.48 g/mol
Exact Mass450.07
IUPAC NameN'-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide
SMILESO=C(NNS(=O)(=O)c1ccc(F)c(C(F)(F)F)c1)c1cc2c(s1)CCCCCC2
InChIInChI=1S/C18H18F4N2O3S2/c19-14-8-7-12(10-13(14)18(20,21)22)29(26,27)24-23-17(25)16-9-11-5-3-1-2-4-6-15(11)28-16/h7-10,24H,1-6H2,(H,23,25)
InChIKeyKKQXKLMPNVZSKW-UHFFFAOYSA-N
XLogP4.19
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.48
LogP ≤ 54.19
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

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CID 31777309
N'-(4-propylphenyl)sulfonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide
CID 8500358
methyl 3-[(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylamino)sulfamoyl]benzoate
CID 31702422
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CID 30782322
N'-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonyl)-6-(trifluoromethyl)pyridine-3-carbohydrazide
CID 35431349
N'-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide
CID 16615867
N'-(5-bromothiophen-2-yl)sulfonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide
CID 26968592
N'-(4-fluorobenzoyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide
CID 7946141
N'-(1-tert-butyl-3,5-dimethylpyrazol-4-yl)sulfonyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide
CID 86934770
N-cyclopropyl-4-[(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylamino)carbamoyl]benzenesulfonamide
CID 31846647
N'-(2,5-dimethoxyphenyl)sulfonyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide
CID 26952094
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Frequently Asked Questions

What is the IUPAC name of N'-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide?
The IUPAC name of N'-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide (CID 60585446) is N'-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide.
What is the SMILES notation for N'-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide?
The canonical SMILES for N'-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide is O=C(NNS(=O)(=O)c1ccc(F)c(C(F)(F)F)c1)c1cc2c(s1)CCCCCC2.
What is the InChIKey of N'-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide?
The InChIKey is KKQXKLMPNVZSKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F4N2O3S2/c19-14-8-7-12(10-13(14)18(20,21)22)29(26,27)24-23-17(25)16-9-11-5-3-1-2-4-6-15(11)28-16/h7-10,24H,1-6H2,(H,23,25).
What are the key properties of N'-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide?
N'-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide has a molecular weight of 450.48 g/mol, XLogP of 4.19, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide is sourced from PubChem (CID 60585446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).