methyl 3-[2-[(2-chlorophenyl)methylidene]hydrazinyl]-4-propan-2-ylsulfonylthiophene-2-carboxylate

C16H17ClN2O4S2 — CID 2819643

IUPACmethyl 3-[2-[(2-chlorophenyl)methylidene]hydrazinyl]-4-propan-2-ylsulfonylthiophene-2-carboxylate
SMILESCOC(=O)c1scc(S(=O)(=O)C(C)C)c1NN=Cc1ccccc1Cl
InChIInChI=1S/C16H17ClN2O4S2/c1-10(2)25(21,22)13-9-24-15(16(20)23-3)14(13)19-18-8-11-6-4-5-7-12(11)17/h4-10,19H,1-3H3
InChIKeyGVVNJTDXMGLEGT-UHFFFAOYSA-N
MW400.91 g/mol
LogP3.82
Rot. Bonds6

About methyl 3-[2-[(2-chlorophenyl)methylidene]hydrazinyl]-4-propan-2-ylsulfonylthiophene-2-carboxylate

methyl 3-[2-[(2-chlorophenyl)methylidene]hydrazinyl]-4-propan-2-ylsulfonylthiophene-2-carboxylate (PubChem CID 2819643) has the molecular formula C16H17ClN2O4S2 and a molecular weight of 400.91 g/mol. Its IUPAC name is methyl 3-[2-[(2-chlorophenyl)methylidene]hydrazinyl]-4-propan-2-ylsulfonylthiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[2-[(2-chlorophenyl)methylidene]hydrazinyl]-4-propan-2-ylsulfonylthiophene-2-carboxylate
PubChem CID2819643
Molecular FormulaC16H17ClN2O4S2
Molecular Weight400.91 g/mol
Exact Mass400.03
IUPAC Namemethyl 3-[2-[(2-chlorophenyl)methylidene]hydrazinyl]-4-propan-2-ylsulfonylthiophene-2-carboxylate
SMILESCOC(=O)c1scc(S(=O)(=O)C(C)C)c1NN=Cc1ccccc1Cl
InChIInChI=1S/C16H17ClN2O4S2/c1-10(2)25(21,22)13-9-24-15(16(20)23-3)14(13)19-18-8-11-6-4-5-7-12(11)17/h4-10,19H,1-3H3
InChIKeyGVVNJTDXMGLEGT-UHFFFAOYSA-N
XLogP3.82
TPSA84.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.91
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-amino-4-propan-2-ylsulfonylthiophene-2-carboxylate
CID 2778568
methyl 4-propylsulfonyl-3-[2-(thiophen-2-ylmethylidene)hydrazinyl]thiophene-2-carboxylate
CID 2819711
5-chloro-2-N-[(E)-(2-chlorophenyl)methylideneamino]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 134135463
N-[(2-chlorophenyl)methylideneamino]-2-(4-methoxyanilino)propanamide
CID 5001692
ethyl 5-[(2Z)-2-[(2-chlorophenyl)methylidene]hydrazinyl]thiadiazole-4-carboxylate
CID 6292692
4-[(2Z)-2-[(2-chlorophenyl)methylidene]hydrazinyl]benzenesulfonic acid
CID 5356621
methyl 3-[2-(2-chlorobenzoyl)hydrazinyl]-4-propylsulfonylthiophene-2-carboxylate
CID 2819715
methyl 2-[(2Z)-2-[(2,3-dichlorophenyl)methylidene]hydrazinyl]-4-methyl-1,3-thiazole-5-carboxylate
CID 110536252
methyl 3-(2,6-dichloroanilino)-4-methylthiophene-2-carboxylate
CID 57017185
N-[(Z)-(2-chlorophenyl)methylideneamino]-4-methoxybenzamide
CID 5404314
methyl 3-chloro-4-chlorosulfonylthiophene-2-carboxylate
CID 166081388
N-[(Z)-(2-chlorophenyl)methylideneamino]-2-(4-methoxy-N-methylsulfonylanilino)acetamide
CID 28589089

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[(2-chlorophenyl)methylidene]hydrazinyl]-4-propan-2-ylsulfonylthiophene-2-carboxylate?
The IUPAC name of methyl 3-[2-[(2-chlorophenyl)methylidene]hydrazinyl]-4-propan-2-ylsulfonylthiophene-2-carboxylate (CID 2819643) is methyl 3-[2-[(2-chlorophenyl)methylidene]hydrazinyl]-4-propan-2-ylsulfonylthiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[2-[(2-chlorophenyl)methylidene]hydrazinyl]-4-propan-2-ylsulfonylthiophene-2-carboxylate?
The canonical SMILES for methyl 3-[2-[(2-chlorophenyl)methylidene]hydrazinyl]-4-propan-2-ylsulfonylthiophene-2-carboxylate is COC(=O)c1scc(S(=O)(=O)C(C)C)c1NN=Cc1ccccc1Cl.
What is the InChIKey of methyl 3-[2-[(2-chlorophenyl)methylidene]hydrazinyl]-4-propan-2-ylsulfonylthiophene-2-carboxylate?
The InChIKey is GVVNJTDXMGLEGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2O4S2/c1-10(2)25(21,22)13-9-24-15(16(20)23-3)14(13)19-18-8-11-6-4-5-7-12(11)17/h4-10,19H,1-3H3.
What are the key properties of methyl 3-[2-[(2-chlorophenyl)methylidene]hydrazinyl]-4-propan-2-ylsulfonylthiophene-2-carboxylate?
methyl 3-[2-[(2-chlorophenyl)methylidene]hydrazinyl]-4-propan-2-ylsulfonylthiophene-2-carboxylate has a molecular weight of 400.91 g/mol, XLogP of 3.82, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[(2-chlorophenyl)methylidene]hydrazinyl]-4-propan-2-ylsulfonylthiophene-2-carboxylate is sourced from PubChem (CID 2819643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).