1-(5-methylthiophen-2-yl)sulfonyl-N'-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-3-carbohydrazide

C18H19F3N4O5S2 — CID 55526739

IUPAC1-(5-methylthiophen-2-yl)sulfonyl-N'-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-3-carbohydrazide
SMILESCc1ccc(S(=O)(=O)N2CCCC(C(=O)NNc3ccc(C(F)(F)F)cc3[N+](=O)[O-])C2)s1
InChIInChI=1S/C18H19F3N4O5S2/c1-11-4-7-16(31-11)32(29,30)24-8-2-3-12(10-24)17(26)23-22-14-6-5-13(18(19,20)21)9-15(14)25(27)28/h4-7,9,12,22H,2-3,8,10H2,1H3,(H,23,26)
InChIKeyGVNDKTKFFSQZDH-UHFFFAOYSA-N
MW492.50 g/mol
LogP3.53
Rot. Bonds6

About 1-(5-methylthiophen-2-yl)sulfonyl-N'-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-3-carbohydrazide

1-(5-methylthiophen-2-yl)sulfonyl-N'-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-3-carbohydrazide (PubChem CID 55526739) has the molecular formula C18H19F3N4O5S2 and a molecular weight of 492.50 g/mol. Its IUPAC name is 1-(5-methylthiophen-2-yl)sulfonyl-N'-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-3-carbohydrazide.

Molecular Properties

Compound Name1-(5-methylthiophen-2-yl)sulfonyl-N'-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-3-carbohydrazide
PubChem CID55526739
Molecular FormulaC18H19F3N4O5S2
Molecular Weight492.50 g/mol
Exact Mass492.07
IUPAC Name1-(5-methylthiophen-2-yl)sulfonyl-N'-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-3-carbohydrazide
SMILESCc1ccc(S(=O)(=O)N2CCCC(C(=O)NNc3ccc(C(F)(F)F)cc3[N+](=O)[O-])C2)s1
InChIInChI=1S/C18H19F3N4O5S2/c1-11-4-7-16(31-11)32(29,30)24-8-2-3-12(10-24)17(26)23-22-14-6-5-13(18(19,20)21)9-15(14)25(27)28/h4-7,9,12,22H,2-3,8,10H2,1H3,(H,23,26)
InChIKeyGVNDKTKFFSQZDH-UHFFFAOYSA-N
XLogP3.53
TPSA121.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.50
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(4-methyl-3-nitrophenyl)-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxamide
CID 24641393
N'-[2-nitro-4-(trifluoromethyl)phenyl]oxane-4-carbohydrazide
CID 51192645
(3R)-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxylate
CID 2055816
N'-(4-fluorobenzoyl)-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carbohydrazide
CID 46521967
2,2-dimethyl-3-[[1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carbonyl]amino]propanoic acid
CID 119250310
N-[3-(aminomethyl)pentan-3-yl]-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxamide;hydrochloride
CID 119571833
(3R)-1-(5-methylthiophen-2-yl)sulfonyl-N-propylpiperidine-3-carboxamide
CID 34827204
1-(5-methylthiophen-2-yl)sulfonyl-N-(2,2,2-trifluoro-1-phenylethyl)piperidine-3-carboxamide
CID 55794397
N-butan-2-yl-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxamide
CID 46547457
N-(5-acetamido-2-methylphenyl)-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxamide
CID 46463653
N'-(2,5-dimethylfuran-3-carbonyl)-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carbohydrazide
CID 55527745
N-(3-amino-2-methylpropyl)-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxamide
CID 119996944

Frequently Asked Questions

What is the IUPAC name of 1-(5-methylthiophen-2-yl)sulfonyl-N'-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-3-carbohydrazide?
The IUPAC name of 1-(5-methylthiophen-2-yl)sulfonyl-N'-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-3-carbohydrazide (CID 55526739) is 1-(5-methylthiophen-2-yl)sulfonyl-N'-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-3-carbohydrazide.
What is the SMILES notation for 1-(5-methylthiophen-2-yl)sulfonyl-N'-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-3-carbohydrazide?
The canonical SMILES for 1-(5-methylthiophen-2-yl)sulfonyl-N'-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-3-carbohydrazide is Cc1ccc(S(=O)(=O)N2CCCC(C(=O)NNc3ccc(C(F)(F)F)cc3[N+](=O)[O-])C2)s1.
What is the InChIKey of 1-(5-methylthiophen-2-yl)sulfonyl-N'-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-3-carbohydrazide?
The InChIKey is GVNDKTKFFSQZDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N4O5S2/c1-11-4-7-16(31-11)32(29,30)24-8-2-3-12(10-24)17(26)23-22-14-6-5-13(18(19,20)21)9-15(14)25(27)28/h4-7,9,12,22H,2-3,8,10H2,1H3,(H,23,26).
What are the key properties of 1-(5-methylthiophen-2-yl)sulfonyl-N'-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-3-carbohydrazide?
1-(5-methylthiophen-2-yl)sulfonyl-N'-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-3-carbohydrazide has a molecular weight of 492.50 g/mol, XLogP of 3.53, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-methylthiophen-2-yl)sulfonyl-N'-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-3-carbohydrazide is sourced from PubChem (CID 55526739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).