ethyl 1-[4-[[1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-4-carbonyl]amino]phenyl]cyclopropane-1-carboxylate

C26H32N2O6S — CID 100800227

IUPACethyl 1-[4-[[1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-4-carbonyl]amino]phenyl]cyclopropane-1-carboxylate
SMILESCCOC(=O)C1(c2ccc(NC(=O)C3CCN(S(=O)(=O)c4cc(C)ccc4OC)CC3)cc2)CC1
InChIInChI=1S/C26H32N2O6S/c1-4-34-25(30)26(13-14-26)20-6-8-21(9-7-20)27-24(29)19-11-15-28(16-12-19)35(31,32)23-17-18(2)5-10-22(23)33-3/h5-10,17,19H,4,11-16H2,1-3H3,(H,27,29)
InChIKeyWMZJXXUPCPEHAM-UHFFFAOYSA-N
MW500.62 g/mol
LogP3.64
Rot. Bonds8

About ethyl 1-[4-[[1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-4-carbonyl]amino]phenyl]cyclopropane-1-carboxylate

ethyl 1-[4-[[1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-4-carbonyl]amino]phenyl]cyclopropane-1-carboxylate (PubChem CID 100800227) has the molecular formula C26H32N2O6S and a molecular weight of 500.62 g/mol. Its IUPAC name is ethyl 1-[4-[[1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-4-carbonyl]amino]phenyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-[[1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-4-carbonyl]amino]phenyl]cyclopropane-1-carboxylate
PubChem CID100800227
Molecular FormulaC26H32N2O6S
Molecular Weight500.62 g/mol
Exact Mass500.20
IUPAC Nameethyl 1-[4-[[1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-4-carbonyl]amino]phenyl]cyclopropane-1-carboxylate
SMILESCCOC(=O)C1(c2ccc(NC(=O)C3CCN(S(=O)(=O)c4cc(C)ccc4OC)CC3)cc2)CC1
InChIInChI=1S/C26H32N2O6S/c1-4-34-25(30)26(13-14-26)20-6-8-21(9-7-20)27-24(29)19-11-15-28(16-12-19)35(31,32)23-17-18(2)5-10-22(23)33-3/h5-10,17,19H,4,11-16H2,1-3H3,(H,27,29)
InChIKeyWMZJXXUPCPEHAM-UHFFFAOYSA-N
XLogP3.64
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.62
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 1-[4-[[1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-4-carbonyl]amino]phenyl]cyclopropane-1-carboxylate with MolForge

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Related Compounds

ethyl 1-[4-[[1-(3,4-dimethoxyphenyl)sulfonylpiperidine-4-carbonyl]amino]phenyl]cyclopropane-1-carboxylate
CID 100799138
ethyl 1-[4-[[1-(3-chloro-4-methoxyphenyl)sulfonylpiperidine-4-carbonyl]amino]phenyl]cyclopropane-1-carboxylate
CID 100799993
N-(4-acetamidophenyl)-1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 126382202
N-(1,3-benzodioxol-5-yl)-1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 1264990
ethyl 4-[[(3R)-1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-3-carbonyl]amino]benzoate
CID 41302811
methyl 5-[[1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-4-carbonyl]amino]-1-benzothiophene-2-carboxylate
CID 28549828
1-(2-methoxy-5-methylphenyl)sulfonyl-N-(4-sulfamoylphenyl)piperidine-3-carboxamide
CID 3899735
1-(2-methoxy-5-methylphenyl)sulfonyl-N-(3-methylsulfanylphenyl)piperidine-4-carboxamide
CID 1242733
ethyl 4-[[1-(2,4-dimethylphenyl)sulfonylpiperidine-4-carbonyl]amino]benzoate
CID 26253148
(3S)-N-(4-acetamidophenyl)-1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 41302817
1-(2,5-dimethoxyphenyl)sulfonyl-N-(4-fluorophenyl)piperidine-4-carboxamide
CID 2982195
(3R)-N-(4-fluorophenyl)-1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 126396882

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-[[1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-4-carbonyl]amino]phenyl]cyclopropane-1-carboxylate?
The IUPAC name of ethyl 1-[4-[[1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-4-carbonyl]amino]phenyl]cyclopropane-1-carboxylate (CID 100800227) is ethyl 1-[4-[[1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-4-carbonyl]amino]phenyl]cyclopropane-1-carboxylate.
What is the SMILES notation for ethyl 1-[4-[[1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-4-carbonyl]amino]phenyl]cyclopropane-1-carboxylate?
The canonical SMILES for ethyl 1-[4-[[1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-4-carbonyl]amino]phenyl]cyclopropane-1-carboxylate is CCOC(=O)C1(c2ccc(NC(=O)C3CCN(S(=O)(=O)c4cc(C)ccc4OC)CC3)cc2)CC1.
What is the InChIKey of ethyl 1-[4-[[1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-4-carbonyl]amino]phenyl]cyclopropane-1-carboxylate?
The InChIKey is WMZJXXUPCPEHAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O6S/c1-4-34-25(30)26(13-14-26)20-6-8-21(9-7-20)27-24(29)19-11-15-28(16-12-19)35(31,32)23-17-18(2)5-10-22(23)33-3/h5-10,17,19H,4,11-16H2,1-3H3,(H,27,29).
What are the key properties of ethyl 1-[4-[[1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-4-carbonyl]amino]phenyl]cyclopropane-1-carboxylate?
ethyl 1-[4-[[1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-4-carbonyl]amino]phenyl]cyclopropane-1-carboxylate has a molecular weight of 500.62 g/mol, XLogP of 3.64, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-[[1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-4-carbonyl]amino]phenyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 100800227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).