ethyl 2-methyl-5-[4-(methylamino)piperidin-1-yl]sulfonyl-3-nitrobenzoate;hydrochloride

C16H24ClN3O6S — CID 119979896

IUPACethyl 2-methyl-5-[4-(methylamino)piperidin-1-yl]sulfonyl-3-nitrobenzoate;hydrochloride
SMILESCCOC(=O)c1cc(S(=O)(=O)N2CCC(NC)CC2)cc([N+](=O)[O-])c1C.Cl
InChIInChI=1S/C16H23N3O6S.ClH/c1-4-25-16(20)14-9-13(10-15(11(14)2)19(21)22)26(23,24)18-7-5-12(17-3)6-8-18;/h9-10,12,17H,4-8H2,1-3H3;1H
InChIKeyYHKNNGATGKBXAU-UHFFFAOYSA-N
MW421.90 g/mol
LogP1.87
Rot. Bonds6

About ethyl 2-methyl-5-[4-(methylamino)piperidin-1-yl]sulfonyl-3-nitrobenzoate;hydrochloride

ethyl 2-methyl-5-[4-(methylamino)piperidin-1-yl]sulfonyl-3-nitrobenzoate;hydrochloride (PubChem CID 119979896) has the molecular formula C16H24ClN3O6S and a molecular weight of 421.90 g/mol. Its IUPAC name is ethyl 2-methyl-5-[4-(methylamino)piperidin-1-yl]sulfonyl-3-nitrobenzoate;hydrochloride.

Molecular Properties

Compound Nameethyl 2-methyl-5-[4-(methylamino)piperidin-1-yl]sulfonyl-3-nitrobenzoate;hydrochloride
PubChem CID119979896
Molecular FormulaC16H24ClN3O6S
Molecular Weight421.90 g/mol
Exact Mass421.11
IUPAC Nameethyl 2-methyl-5-[4-(methylamino)piperidin-1-yl]sulfonyl-3-nitrobenzoate;hydrochloride
SMILESCCOC(=O)c1cc(S(=O)(=O)N2CCC(NC)CC2)cc([N+](=O)[O-])c1C.Cl
InChIInChI=1S/C16H23N3O6S.ClH/c1-4-25-16(20)14-9-13(10-15(11(14)2)19(21)22)26(23,24)18-7-5-12(17-3)6-8-18;/h9-10,12,17H,4-8H2,1-3H3;1H
InChIKeyYHKNNGATGKBXAU-UHFFFAOYSA-N
XLogP1.87
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.90
LogP ≤ 51.87
H-Bond Donors ≤ 51
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

ethyl 2-methyl-5-[3-(methylaminomethyl)pyrrolidin-1-yl]sulfonyl-3-nitrobenzoate
CID 119977576
ethyl 2-methyl-5-(2-methylpiperazin-1-yl)sulfonyl-3-nitrobenzoate;hydrochloride
CID 119969759
1-(3-chloro-4-methyl-5-nitrophenyl)sulfonyl-N-methylpyrrolidin-3-amine;hydrochloride
CID 119962942
ethyl 2-methyl-3-nitro-5-(piperidin-3-ylmethylsulfamoyl)benzoate;hydrochloride
CID 119968362
dimethyl 5-[4-(methylamino)piperidin-1-yl]sulfonylbenzene-1,3-dicarboxylate
CID 119980073
2-methyl-5-[4-(methylamino)piperidin-1-yl]sulfonylbenzamide;hydrochloride
CID 119980179
2-methoxy-5-[4-(methylamino)piperidin-1-yl]sulfonylbenzamide;hydrochloride
CID 119979778
ethyl 2-methyl-3-nitro-5-(1,2,3,6-tetrahydropyridin-4-ylmethylsulfamoyl)benzoate
CID 120721539
4-methyl-3-[3-(methylamino)piperidine-1-carbonyl]-5-nitrobenzenesulfonamide;hydrochloride
CID 119491421
1-(3-chloro-4-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxylic acid
CID 45290860
1-(4-methoxy-3-nitrophenyl)sulfonyl-N-methylpyrrolidin-3-amine
CID 115300359
1-[1-(3-chloro-4-methyl-5-nitrophenyl)sulfonylpyrrolidin-3-yl]-N-methylmethanamine
CID 119977464

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-5-[4-(methylamino)piperidin-1-yl]sulfonyl-3-nitrobenzoate;hydrochloride?
The IUPAC name of ethyl 2-methyl-5-[4-(methylamino)piperidin-1-yl]sulfonyl-3-nitrobenzoate;hydrochloride (CID 119979896) is ethyl 2-methyl-5-[4-(methylamino)piperidin-1-yl]sulfonyl-3-nitrobenzoate;hydrochloride.
What is the SMILES notation for ethyl 2-methyl-5-[4-(methylamino)piperidin-1-yl]sulfonyl-3-nitrobenzoate;hydrochloride?
The canonical SMILES for ethyl 2-methyl-5-[4-(methylamino)piperidin-1-yl]sulfonyl-3-nitrobenzoate;hydrochloride is CCOC(=O)c1cc(S(=O)(=O)N2CCC(NC)CC2)cc([N+](=O)[O-])c1C.Cl.
What is the InChIKey of ethyl 2-methyl-5-[4-(methylamino)piperidin-1-yl]sulfonyl-3-nitrobenzoate;hydrochloride?
The InChIKey is YHKNNGATGKBXAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O6S.ClH/c1-4-25-16(20)14-9-13(10-15(11(14)2)19(21)22)26(23,24)18-7-5-12(17-3)6-8-18;/h9-10,12,17H,4-8H2,1-3H3;1H.
What are the key properties of ethyl 2-methyl-5-[4-(methylamino)piperidin-1-yl]sulfonyl-3-nitrobenzoate;hydrochloride?
ethyl 2-methyl-5-[4-(methylamino)piperidin-1-yl]sulfonyl-3-nitrobenzoate;hydrochloride has a molecular weight of 421.90 g/mol, XLogP of 1.87, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-5-[4-(methylamino)piperidin-1-yl]sulfonyl-3-nitrobenzoate;hydrochloride is sourced from PubChem (CID 119979896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).