tert-butyl 2-[C-(4-methylphenyl)sulfonylcarbonohydrazonoyl]piperidine-1-carboxylate

C18H27N3O4S — CID 69397642

IUPACtert-butyl 2-[C-(4-methylphenyl)sulfonylcarbonohydrazonoyl]piperidine-1-carboxylate
SMILESCc1ccc(S(=O)(=O)C(=NN)C2CCCCN2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C18H27N3O4S/c1-13-8-10-14(11-9-13)26(23,24)16(20-19)15-7-5-6-12-21(15)17(22)25-18(2,3)4/h8-11,15H,5-7,12,19H2,1-4H3
InChIKeyCWWVTYOOFGELSQ-UHFFFAOYSA-N
MW381.50 g/mol
LogP2.83
Rot. Bonds2

About tert-butyl 2-[C-(4-methylphenyl)sulfonylcarbonohydrazonoyl]piperidine-1-carboxylate

tert-butyl 2-[C-(4-methylphenyl)sulfonylcarbonohydrazonoyl]piperidine-1-carboxylate (PubChem CID 69397642) has the molecular formula C18H27N3O4S and a molecular weight of 381.50 g/mol. Its IUPAC name is tert-butyl 2-[C-(4-methylphenyl)sulfonylcarbonohydrazonoyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[C-(4-methylphenyl)sulfonylcarbonohydrazonoyl]piperidine-1-carboxylate
PubChem CID69397642
Molecular FormulaC18H27N3O4S
Molecular Weight381.50 g/mol
Exact Mass381.17
IUPAC Nametert-butyl 2-[C-(4-methylphenyl)sulfonylcarbonohydrazonoyl]piperidine-1-carboxylate
SMILESCc1ccc(S(=O)(=O)C(=NN)C2CCCCN2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C18H27N3O4S/c1-13-8-10-14(11-9-13)26(23,24)16(20-19)15-7-5-6-12-21(15)17(22)25-18(2,3)4/h8-11,15H,5-7,12,19H2,1-4H3
InChIKeyCWWVTYOOFGELSQ-UHFFFAOYSA-N
XLogP2.83
TPSA102.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.50
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

bicyclo[2.2.0]hexa-1,3,5-triene;tert-butyl 2-acetylpiperidine-1-carboxylate
CID 68919056
tert-butyl (2R)-2-(N'-hydroxycarbamimidoyl)piperidine-1-carboxylate
CID 130131589
2-O-benzyl 1-O-tert-butyl (2R)-piperidine-1,2-dicarboxylate
CID 58030139
tert-butyl (2R)-2-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate
CID 11760051
tert-butyl 2-[[1-methoxy-3-(4-methylphenyl)sulfonyloxy-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 88832945
(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 688617
(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 10537428
1-O-tert-butyl 2-O-(3-methylphenyl) (2S)-pyrrolidine-1,2-dicarboxylate
CID 87040071
tert-butyl (2S)-2-[(2R)-1-(3-carbamoyl-4-methylphenyl)sulfonylpiperidin-2-yl]pyrrolidine-1-carboxylate
CID 52511122
1-[(2-methylpropan-2-yl)oxycarbonyl]azepane-2-carboxylic acid
CID 3292084
(2S)-2-(4-methylphenyl)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]acetic acid
CID 169028130
tert-butyl 2-[3-(trifluoromethyl)benzoyl]piperidine-1-carboxylate
CID 91384795

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[C-(4-methylphenyl)sulfonylcarbonohydrazonoyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[C-(4-methylphenyl)sulfonylcarbonohydrazonoyl]piperidine-1-carboxylate (CID 69397642) is tert-butyl 2-[C-(4-methylphenyl)sulfonylcarbonohydrazonoyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[C-(4-methylphenyl)sulfonylcarbonohydrazonoyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[C-(4-methylphenyl)sulfonylcarbonohydrazonoyl]piperidine-1-carboxylate is Cc1ccc(S(=O)(=O)C(=NN)C2CCCCN2C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl 2-[C-(4-methylphenyl)sulfonylcarbonohydrazonoyl]piperidine-1-carboxylate?
The InChIKey is CWWVTYOOFGELSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O4S/c1-13-8-10-14(11-9-13)26(23,24)16(20-19)15-7-5-6-12-21(15)17(22)25-18(2,3)4/h8-11,15H,5-7,12,19H2,1-4H3.
What are the key properties of tert-butyl 2-[C-(4-methylphenyl)sulfonylcarbonohydrazonoyl]piperidine-1-carboxylate?
tert-butyl 2-[C-(4-methylphenyl)sulfonylcarbonohydrazonoyl]piperidine-1-carboxylate has a molecular weight of 381.50 g/mol, XLogP of 2.83, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[C-(4-methylphenyl)sulfonylcarbonohydrazonoyl]piperidine-1-carboxylate is sourced from PubChem (CID 69397642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).