ethyl 2-methyl-5-[3-(methylaminomethyl)pyrrolidin-1-yl]sulfonyl-3-nitrobenzoate

C16H23N3O6S — CID 119977576

IUPACethyl 2-methyl-5-[3-(methylaminomethyl)pyrrolidin-1-yl]sulfonyl-3-nitrobenzoate
SMILESCCOC(=O)c1cc(S(=O)(=O)N2CCC(CNC)C2)cc([N+](=O)[O-])c1C
InChIInChI=1S/C16H23N3O6S/c1-4-25-16(20)14-7-13(8-15(11(14)2)19(21)22)26(23,24)18-6-5-12(10-18)9-17-3/h7-8,12,17H,4-6,9-10H2,1-3H3
InChIKeyDBMBUBSHQNXJOV-UHFFFAOYSA-N
MW385.44 g/mol
LogP1.31
Rot. Bonds7

About ethyl 2-methyl-5-[3-(methylaminomethyl)pyrrolidin-1-yl]sulfonyl-3-nitrobenzoate

ethyl 2-methyl-5-[3-(methylaminomethyl)pyrrolidin-1-yl]sulfonyl-3-nitrobenzoate (PubChem CID 119977576) has the molecular formula C16H23N3O6S and a molecular weight of 385.44 g/mol. Its IUPAC name is ethyl 2-methyl-5-[3-(methylaminomethyl)pyrrolidin-1-yl]sulfonyl-3-nitrobenzoate.

Molecular Properties

Compound Nameethyl 2-methyl-5-[3-(methylaminomethyl)pyrrolidin-1-yl]sulfonyl-3-nitrobenzoate
PubChem CID119977576
Molecular FormulaC16H23N3O6S
Molecular Weight385.44 g/mol
Exact Mass385.13
IUPAC Nameethyl 2-methyl-5-[3-(methylaminomethyl)pyrrolidin-1-yl]sulfonyl-3-nitrobenzoate
SMILESCCOC(=O)c1cc(S(=O)(=O)N2CCC(CNC)C2)cc([N+](=O)[O-])c1C
InChIInChI=1S/C16H23N3O6S/c1-4-25-16(20)14-7-13(8-15(11(14)2)19(21)22)26(23,24)18-6-5-12(10-18)9-17-3/h7-8,12,17H,4-6,9-10H2,1-3H3
InChIKeyDBMBUBSHQNXJOV-UHFFFAOYSA-N
XLogP1.31
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.44
LogP ≤ 51.31
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-[4-(methylamino)piperidin-1-yl]sulfonyl-3-nitrobenzoate;hydrochloride
CID 119979896
1-[1-(3-chloro-4-methyl-5-nitrophenyl)sulfonylpyrrolidin-3-yl]-N-methylmethanamine
CID 119977464
ethyl 2-methyl-5-(2-methylpiperazin-1-yl)sulfonyl-3-nitrobenzoate;hydrochloride
CID 119969759
1-[1-(4-fluoro-3-nitrophenyl)sulfonylpyrrolidin-3-yl]-N-methylmethanamine
CID 63263959
1-[1-(3-fluoro-4-methoxy-5-nitrophenyl)sulfonylpiperidin-3-yl]-N-methylmethanamine;hydrochloride
CID 120706561
methyl 4-[3-(methylaminomethyl)pyrrolidin-1-yl]sulfonylbenzoate;hydrochloride
CID 119977610
ethyl 2-methyl-3-nitro-5-(piperidin-3-ylmethylsulfamoyl)benzoate;hydrochloride
CID 119968362
ethyl 3-methyl-5-[4-(methylaminomethyl)piperidin-1-yl]sulfonyl-1-benzofuran-2-carboxylate
CID 120875011
1-[1-(3,5-dichlorophenyl)sulfonylpyrrolidin-3-yl]-N-methylmethanamine
CID 63264275
1-[1-(3,5-dichlorophenyl)sulfonylpyrrolidin-3-yl]-N-methylmethanamine;hydrochloride
CID 119977516
4-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-2-nitroaniline
CID 64599394
1-[1-(2,4-dimethyl-5-nitrophenyl)sulfonylpiperidin-3-yl]-N-methylmethanamine
CID 120706487

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-5-[3-(methylaminomethyl)pyrrolidin-1-yl]sulfonyl-3-nitrobenzoate?
The IUPAC name of ethyl 2-methyl-5-[3-(methylaminomethyl)pyrrolidin-1-yl]sulfonyl-3-nitrobenzoate (CID 119977576) is ethyl 2-methyl-5-[3-(methylaminomethyl)pyrrolidin-1-yl]sulfonyl-3-nitrobenzoate.
What is the SMILES notation for ethyl 2-methyl-5-[3-(methylaminomethyl)pyrrolidin-1-yl]sulfonyl-3-nitrobenzoate?
The canonical SMILES for ethyl 2-methyl-5-[3-(methylaminomethyl)pyrrolidin-1-yl]sulfonyl-3-nitrobenzoate is CCOC(=O)c1cc(S(=O)(=O)N2CCC(CNC)C2)cc([N+](=O)[O-])c1C.
What is the InChIKey of ethyl 2-methyl-5-[3-(methylaminomethyl)pyrrolidin-1-yl]sulfonyl-3-nitrobenzoate?
The InChIKey is DBMBUBSHQNXJOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O6S/c1-4-25-16(20)14-7-13(8-15(11(14)2)19(21)22)26(23,24)18-6-5-12(10-18)9-17-3/h7-8,12,17H,4-6,9-10H2,1-3H3.
What are the key properties of ethyl 2-methyl-5-[3-(methylaminomethyl)pyrrolidin-1-yl]sulfonyl-3-nitrobenzoate?
ethyl 2-methyl-5-[3-(methylaminomethyl)pyrrolidin-1-yl]sulfonyl-3-nitrobenzoate has a molecular weight of 385.44 g/mol, XLogP of 1.31, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-5-[3-(methylaminomethyl)pyrrolidin-1-yl]sulfonyl-3-nitrobenzoate is sourced from PubChem (CID 119977576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).