ethyl 2-methyl-3-nitro-5-(piperidin-3-ylmethylsulfamoyl)benzoate;hydrochloride

C16H24ClN3O6S — CID 119968362

IUPACethyl 2-methyl-3-nitro-5-(piperidin-3-ylmethylsulfamoyl)benzoate;hydrochloride
SMILESCCOC(=O)c1cc(S(=O)(=O)NCC2CCCNC2)cc([N+](=O)[O-])c1C.Cl
InChIInChI=1S/C16H23N3O6S.ClH/c1-3-25-16(20)14-7-13(8-15(11(14)2)19(21)22)26(23,24)18-10-12-5-4-6-17-9-12;/h7-8,12,17-18H,3-6,9-10H2,1-2H3;1H
InChIKeyRWEGILBRSHCSNI-UHFFFAOYSA-N
MW421.90 g/mol
LogP1.78
Rot. Bonds7

About ethyl 2-methyl-3-nitro-5-(piperidin-3-ylmethylsulfamoyl)benzoate;hydrochloride

ethyl 2-methyl-3-nitro-5-(piperidin-3-ylmethylsulfamoyl)benzoate;hydrochloride (PubChem CID 119968362) has the molecular formula C16H24ClN3O6S and a molecular weight of 421.90 g/mol. Its IUPAC name is ethyl 2-methyl-3-nitro-5-(piperidin-3-ylmethylsulfamoyl)benzoate;hydrochloride.

Molecular Properties

Compound Nameethyl 2-methyl-3-nitro-5-(piperidin-3-ylmethylsulfamoyl)benzoate;hydrochloride
PubChem CID119968362
Molecular FormulaC16H24ClN3O6S
Molecular Weight421.90 g/mol
Exact Mass421.11
IUPAC Nameethyl 2-methyl-3-nitro-5-(piperidin-3-ylmethylsulfamoyl)benzoate;hydrochloride
SMILESCCOC(=O)c1cc(S(=O)(=O)NCC2CCCNC2)cc([N+](=O)[O-])c1C.Cl
InChIInChI=1S/C16H23N3O6S.ClH/c1-3-25-16(20)14-7-13(8-15(11(14)2)19(21)22)26(23,24)18-10-12-5-4-6-17-9-12;/h7-8,12,17-18H,3-6,9-10H2,1-2H3;1H
InChIKeyRWEGILBRSHCSNI-UHFFFAOYSA-N
XLogP1.78
TPSA127.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.90
LogP ≤ 51.78
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

3-bromo-4-methyl-5-nitro-N-(piperidin-3-ylmethyl)benzenesulfonamide;hydrochloride
CID 119968592
3-fluoro-4-methoxy-5-nitro-N-(piperidin-3-ylmethyl)benzenesulfonamide;hydrochloride
CID 120707908
ethyl 2-methyl-3-nitro-5-(1,2,3,6-tetrahydropyridin-4-ylmethylsulfamoyl)benzoate
CID 120721539
ethyl 2-methyl-5-(2-methylpiperazin-1-yl)sulfonyl-3-nitrobenzoate;hydrochloride
CID 119969759
4-methylsulfonyl-N-(piperidin-3-ylmethyl)benzenesulfonamide;hydrochloride
CID 119968466
ethyl 2-methyl-5-[4-(methylamino)piperidin-1-yl]sulfonyl-3-nitrobenzoate;hydrochloride
CID 119979896
4-methoxy-N-(piperidin-3-ylmethyl)benzenesulfonamide;hydrochloride
CID 119968609
ethyl 2-methyl-5-[3-(methylaminomethyl)pyrrolidin-1-yl]sulfonyl-3-nitrobenzoate
CID 119977576
3-bromo-4-methyl-5-nitro-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide;hydrochloride
CID 119974350
N-[2-methyl-5-(piperidin-3-ylmethylsulfamoyl)phenyl]acetamide;hydrochloride
CID 119968503
4-(2-methoxyethoxy)-N-(piperidin-3-ylmethyl)benzenesulfonamide;hydrochloride
CID 119968401
2-methoxy-5-(pyrrolidin-3-ylmethylsulfamoyl)benzamide;hydrochloride
CID 120721043

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-3-nitro-5-(piperidin-3-ylmethylsulfamoyl)benzoate;hydrochloride?
The IUPAC name of ethyl 2-methyl-3-nitro-5-(piperidin-3-ylmethylsulfamoyl)benzoate;hydrochloride (CID 119968362) is ethyl 2-methyl-3-nitro-5-(piperidin-3-ylmethylsulfamoyl)benzoate;hydrochloride.
What is the SMILES notation for ethyl 2-methyl-3-nitro-5-(piperidin-3-ylmethylsulfamoyl)benzoate;hydrochloride?
The canonical SMILES for ethyl 2-methyl-3-nitro-5-(piperidin-3-ylmethylsulfamoyl)benzoate;hydrochloride is CCOC(=O)c1cc(S(=O)(=O)NCC2CCCNC2)cc([N+](=O)[O-])c1C.Cl.
What is the InChIKey of ethyl 2-methyl-3-nitro-5-(piperidin-3-ylmethylsulfamoyl)benzoate;hydrochloride?
The InChIKey is RWEGILBRSHCSNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O6S.ClH/c1-3-25-16(20)14-7-13(8-15(11(14)2)19(21)22)26(23,24)18-10-12-5-4-6-17-9-12;/h7-8,12,17-18H,3-6,9-10H2,1-2H3;1H.
What are the key properties of ethyl 2-methyl-3-nitro-5-(piperidin-3-ylmethylsulfamoyl)benzoate;hydrochloride?
ethyl 2-methyl-3-nitro-5-(piperidin-3-ylmethylsulfamoyl)benzoate;hydrochloride has a molecular weight of 421.90 g/mol, XLogP of 1.78, 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-(piperidin-3-ylmethylsulfamoyl)benzoate;hydrochloride is sourced from PubChem (CID 119968362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).