ethyl 6-[(4-methylphenyl)sulfonylamino]-7-morpholin-4-ylheptanoate

C20H32N2O5S — CID 154707401

IUPACethyl 6-[(4-methylphenyl)sulfonylamino]-7-morpholin-4-ylheptanoate
SMILESCCOC(=O)CCCCC(CN1CCOCC1)NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C20H32N2O5S/c1-3-27-20(23)7-5-4-6-18(16-22-12-14-26-15-13-22)21-28(24,25)19-10-8-17(2)9-11-19/h8-11,18,21H,3-7,12-16H2,1-2H3
InChIKeyGDBBPQDFMKPCKZ-UHFFFAOYSA-N
MW412.55 g/mol
LogP2.10
Rot. Bonds11

About ethyl 6-[(4-methylphenyl)sulfonylamino]-7-morpholin-4-ylheptanoate

ethyl 6-[(4-methylphenyl)sulfonylamino]-7-morpholin-4-ylheptanoate (PubChem CID 154707401) has the molecular formula C20H32N2O5S and a molecular weight of 412.55 g/mol. Its IUPAC name is ethyl 6-[(4-methylphenyl)sulfonylamino]-7-morpholin-4-ylheptanoate.

Molecular Properties

Compound Nameethyl 6-[(4-methylphenyl)sulfonylamino]-7-morpholin-4-ylheptanoate
PubChem CID154707401
Molecular FormulaC20H32N2O5S
Molecular Weight412.55 g/mol
Exact Mass412.20
IUPAC Nameethyl 6-[(4-methylphenyl)sulfonylamino]-7-morpholin-4-ylheptanoate
SMILESCCOC(=O)CCCCC(CN1CCOCC1)NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C20H32N2O5S/c1-3-27-20(23)7-5-4-6-18(16-22-12-14-26-15-13-22)21-28(24,25)19-10-8-17(2)9-11-19/h8-11,18,21H,3-7,12-16H2,1-2H3
InChIKeyGDBBPQDFMKPCKZ-UHFFFAOYSA-N
XLogP2.10
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.55
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[(4-methylphenyl)sulfonylamino]-7-morpholin-4-ylheptanoate?
The IUPAC name of ethyl 6-[(4-methylphenyl)sulfonylamino]-7-morpholin-4-ylheptanoate (CID 154707401) is ethyl 6-[(4-methylphenyl)sulfonylamino]-7-morpholin-4-ylheptanoate.
What is the SMILES notation for ethyl 6-[(4-methylphenyl)sulfonylamino]-7-morpholin-4-ylheptanoate?
The canonical SMILES for ethyl 6-[(4-methylphenyl)sulfonylamino]-7-morpholin-4-ylheptanoate is CCOC(=O)CCCCC(CN1CCOCC1)NS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of ethyl 6-[(4-methylphenyl)sulfonylamino]-7-morpholin-4-ylheptanoate?
The InChIKey is GDBBPQDFMKPCKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N2O5S/c1-3-27-20(23)7-5-4-6-18(16-22-12-14-26-15-13-22)21-28(24,25)19-10-8-17(2)9-11-19/h8-11,18,21H,3-7,12-16H2,1-2H3.
What are the key properties of ethyl 6-[(4-methylphenyl)sulfonylamino]-7-morpholin-4-ylheptanoate?
ethyl 6-[(4-methylphenyl)sulfonylamino]-7-morpholin-4-ylheptanoate has a molecular weight of 412.55 g/mol, XLogP of 2.10, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[(4-methylphenyl)sulfonylamino]-7-morpholin-4-ylheptanoate is sourced from PubChem (CID 154707401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).