methyl 3-methoxy-2-methylidene-8-[(4-methylphenyl)sulfonylamino]octanoate

C18H27NO5S — CID 10361752

IUPACmethyl 3-methoxy-2-methylidene-8-[(4-methylphenyl)sulfonylamino]octanoate
SMILESC=C(C(=O)OC)C(CCCCCNS(=O)(=O)c1ccc(C)cc1)OC
InChIInChI=1S/C18H27NO5S/c1-14-9-11-16(12-10-14)25(21,22)19-13-7-5-6-8-17(23-3)15(2)18(20)24-4/h9-12,17,19H,2,5-8,13H2,1,3-4H3
InChIKeyBHQGOJSFWKKPQY-UHFFFAOYSA-N
MW369.48 g/mol
LogP2.58
Rot. Bonds11

About methyl 3-methoxy-2-methylidene-8-[(4-methylphenyl)sulfonylamino]octanoate

methyl 3-methoxy-2-methylidene-8-[(4-methylphenyl)sulfonylamino]octanoate (PubChem CID 10361752) has the molecular formula C18H27NO5S and a molecular weight of 369.48 g/mol. Its IUPAC name is methyl 3-methoxy-2-methylidene-8-[(4-methylphenyl)sulfonylamino]octanoate.

Molecular Properties

Compound Namemethyl 3-methoxy-2-methylidene-8-[(4-methylphenyl)sulfonylamino]octanoate
PubChem CID10361752
Molecular FormulaC18H27NO5S
Molecular Weight369.48 g/mol
Exact Mass369.16
IUPAC Namemethyl 3-methoxy-2-methylidene-8-[(4-methylphenyl)sulfonylamino]octanoate
SMILESC=C(C(=O)OC)C(CCCCCNS(=O)(=O)c1ccc(C)cc1)OC
InChIInChI=1S/C18H27NO5S/c1-14-9-11-16(12-10-14)25(21,22)19-13-7-5-6-8-17(23-3)15(2)18(20)24-4/h9-12,17,19H,2,5-8,13H2,1,3-4H3
InChIKeyBHQGOJSFWKKPQY-UHFFFAOYSA-N
XLogP2.58
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.48
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-methyl-N-[10-[(4-methylphenyl)sulfonylamino]decyl]benzenesulfonamide
CID 12715316
4-methyl-N-(5-methylhex-5-enyl)benzenesulfonamide
CID 100928656
N-(4-aminobutyl)-4-methylbenzenesulfonamide;hydrochloride
CID 120583806
N-(7-chloro-6-oxoheptyl)-4-methylbenzenesulfonamide
CID 3055648
2-amino-N-ethyl-6-[(4-methylphenyl)sulfonylamino]hexanamide
CID 71078685
N-(4-fluorobutyl)-4-methylbenzenesulfonamide
CID 10933762
methyl (2S)-3-methyl-2-[3-[(4-methylphenyl)sulfonylamino]propylamino]butanoate
CID 126840612
propan-2-yl 3-[(4-methylphenyl)sulfonylamino]propanoate
CID 26540834
methyl (2S)-2-[(4-methylphenyl)sulfonylamino]-6-(naphthalen-2-ylsulfonylamino)hexanoate
CID 74225288
N-[3-[(4-methylphenyl)sulfonylamino]propyl]propanamide
CID 14382253
4-methyl-N-[3-[2-[3-[(4-methylphenyl)sulfonylamino]propylamino]ethylamino]propyl]benzenesulfonamide
CID 10917846
3-[(4-methylphenyl)sulfonylamino]propyl trifluoromethanesulfonate
CID 10992051

Frequently Asked Questions

What is the IUPAC name of methyl 3-methoxy-2-methylidene-8-[(4-methylphenyl)sulfonylamino]octanoate?
The IUPAC name of methyl 3-methoxy-2-methylidene-8-[(4-methylphenyl)sulfonylamino]octanoate (CID 10361752) is methyl 3-methoxy-2-methylidene-8-[(4-methylphenyl)sulfonylamino]octanoate.
What is the SMILES notation for methyl 3-methoxy-2-methylidene-8-[(4-methylphenyl)sulfonylamino]octanoate?
The canonical SMILES for methyl 3-methoxy-2-methylidene-8-[(4-methylphenyl)sulfonylamino]octanoate is C=C(C(=O)OC)C(CCCCCNS(=O)(=O)c1ccc(C)cc1)OC.
What is the InChIKey of methyl 3-methoxy-2-methylidene-8-[(4-methylphenyl)sulfonylamino]octanoate?
The InChIKey is BHQGOJSFWKKPQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO5S/c1-14-9-11-16(12-10-14)25(21,22)19-13-7-5-6-8-17(23-3)15(2)18(20)24-4/h9-12,17,19H,2,5-8,13H2,1,3-4H3.
What are the key properties of methyl 3-methoxy-2-methylidene-8-[(4-methylphenyl)sulfonylamino]octanoate?
methyl 3-methoxy-2-methylidene-8-[(4-methylphenyl)sulfonylamino]octanoate has a molecular weight of 369.48 g/mol, XLogP of 2.58, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methoxy-2-methylidene-8-[(4-methylphenyl)sulfonylamino]octanoate is sourced from PubChem (CID 10361752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).