ethyl 2-methyl-3-nitro-5-(1,2,3,6-tetrahydropyridin-4-ylmethylsulfamoyl)benzoate

C16H21N3O6S — CID 120721539

IUPACethyl 2-methyl-3-nitro-5-(1,2,3,6-tetrahydropyridin-4-ylmethylsulfamoyl)benzoate
SMILESCCOC(=O)c1cc(S(=O)(=O)NCC2=CCNCC2)cc([N+](=O)[O-])c1C
InChIInChI=1S/C16H21N3O6S/c1-3-25-16(20)14-8-13(9-15(11(14)2)19(21)22)26(23,24)18-10-12-4-6-17-7-5-12/h4,8-9,17-18H,3,5-7,10H2,1-2H3
InChIKeyQSCQFQITQMTUTF-UHFFFAOYSA-N
MW383.43 g/mol
LogP1.28
Rot. Bonds7

About ethyl 2-methyl-3-nitro-5-(1,2,3,6-tetrahydropyridin-4-ylmethylsulfamoyl)benzoate

ethyl 2-methyl-3-nitro-5-(1,2,3,6-tetrahydropyridin-4-ylmethylsulfamoyl)benzoate (PubChem CID 120721539) has the molecular formula C16H21N3O6S and a molecular weight of 383.43 g/mol. Its IUPAC name is ethyl 2-methyl-3-nitro-5-(1,2,3,6-tetrahydropyridin-4-ylmethylsulfamoyl)benzoate.

Molecular Properties

Compound Nameethyl 2-methyl-3-nitro-5-(1,2,3,6-tetrahydropyridin-4-ylmethylsulfamoyl)benzoate
PubChem CID120721539
Molecular FormulaC16H21N3O6S
Molecular Weight383.43 g/mol
Exact Mass383.12
IUPAC Nameethyl 2-methyl-3-nitro-5-(1,2,3,6-tetrahydropyridin-4-ylmethylsulfamoyl)benzoate
SMILESCCOC(=O)c1cc(S(=O)(=O)NCC2=CCNCC2)cc([N+](=O)[O-])c1C
InChIInChI=1S/C16H21N3O6S/c1-3-25-16(20)14-8-13(9-15(11(14)2)19(21)22)26(23,24)18-10-12-4-6-17-7-5-12/h4,8-9,17-18H,3,5-7,10H2,1-2H3
InChIKeyQSCQFQITQMTUTF-UHFFFAOYSA-N
XLogP1.28
TPSA127.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.43
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-methyl-3-nitro-5-(piperidin-3-ylmethylsulfamoyl)benzoate;hydrochloride
CID 119968362
4-methoxy-3-nitro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide;hydrochloride
CID 120721848
methyl 2-methoxy-4-(1,2,3,6-tetrahydropyridin-4-ylmethylsulfamoyl)benzoate
CID 120721499
ethyl 2-methyl-5-(2-methylpiperazin-1-yl)sulfonyl-3-nitrobenzoate;hydrochloride
CID 119969759
ethyl 2-(1,2,3,6-tetrahydropyridin-4-ylmethylsulfamoyl)acetate
CID 114694281
ethyl 2-methyl-5-[4-(methylamino)piperidin-1-yl]sulfonyl-3-nitrobenzoate;hydrochloride
CID 119979896
ethyl 5-(1-aminohexan-2-ylsulfamoyl)-2-methyl-3-nitrobenzoate
CID 119993010
3-nitro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide
CID 114694142
4-fluoro-3,5-dimethyl-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide
CID 120721836
methyl 5-methyl-4-(1,2,3,6-tetrahydropyridin-4-ylmethylsulfamoyl)furan-2-carboxylate
CID 120721777
ethyl 2-methyl-5-[3-(methylaminomethyl)pyrrolidin-1-yl]sulfonyl-3-nitrobenzoate
CID 119977576
4-methoxy-3-methyl-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide;hydrochloride
CID 120721590

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-3-nitro-5-(1,2,3,6-tetrahydropyridin-4-ylmethylsulfamoyl)benzoate?
The IUPAC name of ethyl 2-methyl-3-nitro-5-(1,2,3,6-tetrahydropyridin-4-ylmethylsulfamoyl)benzoate (CID 120721539) is ethyl 2-methyl-3-nitro-5-(1,2,3,6-tetrahydropyridin-4-ylmethylsulfamoyl)benzoate.
What is the SMILES notation for ethyl 2-methyl-3-nitro-5-(1,2,3,6-tetrahydropyridin-4-ylmethylsulfamoyl)benzoate?
The canonical SMILES for ethyl 2-methyl-3-nitro-5-(1,2,3,6-tetrahydropyridin-4-ylmethylsulfamoyl)benzoate is CCOC(=O)c1cc(S(=O)(=O)NCC2=CCNCC2)cc([N+](=O)[O-])c1C.
What is the InChIKey of ethyl 2-methyl-3-nitro-5-(1,2,3,6-tetrahydropyridin-4-ylmethylsulfamoyl)benzoate?
The InChIKey is QSCQFQITQMTUTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O6S/c1-3-25-16(20)14-8-13(9-15(11(14)2)19(21)22)26(23,24)18-10-12-4-6-17-7-5-12/h4,8-9,17-18H,3,5-7,10H2,1-2H3.
What are the key properties of ethyl 2-methyl-3-nitro-5-(1,2,3,6-tetrahydropyridin-4-ylmethylsulfamoyl)benzoate?
ethyl 2-methyl-3-nitro-5-(1,2,3,6-tetrahydropyridin-4-ylmethylsulfamoyl)benzoate has a molecular weight of 383.43 g/mol, XLogP of 1.28, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-3-nitro-5-(1,2,3,6-tetrahydropyridin-4-ylmethylsulfamoyl)benzoate is sourced from PubChem (CID 120721539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).