methyl 8-[(4-chlorophenyl)sulfonylamino]-4-[(E)-3-(4-methyl-3-pyridinyl)prop-2-enyl]octanoate

C24H31ClN2O4S — CID 10322858

IUPACmethyl 8-[(4-chlorophenyl)sulfonylamino]-4-[(E)-3-(4-methyl-3-pyridinyl)prop-2-enyl]octanoate
SMILESCOC(=O)CCC(C/C=C/c1cnccc1C)CCCCNS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C24H31ClN2O4S/c1-19-15-17-26-18-21(19)8-5-7-20(9-14-24(28)31-2)6-3-4-16-27-32(29,30)23-12-10-22(25)11-13-23/h5,8,10-13,15,17-18,20,27H,3-4,6-7,9,14,16H2,1-2H3/b8-5+
InChIKeyTZTMOGKUEWAWKM-VMPITWQZSA-N
MW479.04 g/mol
LogP5.16
Rot. Bonds13

About methyl 8-[(4-chlorophenyl)sulfonylamino]-4-[(E)-3-(4-methyl-3-pyridinyl)prop-2-enyl]octanoate

methyl 8-[(4-chlorophenyl)sulfonylamino]-4-[(E)-3-(4-methyl-3-pyridinyl)prop-2-enyl]octanoate (PubChem CID 10322858) has the molecular formula C24H31ClN2O4S and a molecular weight of 479.04 g/mol. Its IUPAC name is methyl 8-[(4-chlorophenyl)sulfonylamino]-4-[(E)-3-(4-methyl-3-pyridinyl)prop-2-enyl]octanoate.

Molecular Properties

Compound Namemethyl 8-[(4-chlorophenyl)sulfonylamino]-4-[(E)-3-(4-methyl-3-pyridinyl)prop-2-enyl]octanoate
PubChem CID10322858
Molecular FormulaC24H31ClN2O4S
Molecular Weight479.04 g/mol
Exact Mass478.17
IUPAC Namemethyl 8-[(4-chlorophenyl)sulfonylamino]-4-[(E)-3-(4-methyl-3-pyridinyl)prop-2-enyl]octanoate
SMILESCOC(=O)CCC(C/C=C/c1cnccc1C)CCCCNS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C24H31ClN2O4S/c1-19-15-17-26-18-21(19)8-5-7-20(9-14-24(28)31-2)6-3-4-16-27-32(29,30)23-12-10-22(25)11-13-23/h5,8,10-13,15,17-18,20,27H,3-4,6-7,9,14,16H2,1-2H3/b8-5+
InChIKeyTZTMOGKUEWAWKM-VMPITWQZSA-N
XLogP5.16
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.04
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 8-[(4-chlorophenyl)sulfonylamino]-4-[(E)-3-(4-methyl-3-pyridinyl)prop-2-enyl]octanoate with MolForge

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Related Compounds

methyl (4S)-8-[(4-chlorophenyl)sulfonylamino]-4-(2-pyridin-3-yloxyethyl)octanoate
CID 10096207
methyl 8-[(4-chlorophenyl)sulfonylamino]-4-(3-pyridin-3-ylphenyl)octanoate
CID 19874753
8-[(4-chlorophenyl)sulfonylamino]-4-(2-pyridin-3-yloxyethyl)octanoic acid
CID 10321764
methyl 7-(pyridin-3-ylsulfonylamino)heptanoate
CID 87038191
4-chloro-N-(6-hydrazinyl-6-oxohexyl)benzenesulfonamide
CID 70623191
2-chloro-14-[(4-chlorophenyl)sulfonylamino]tetradecanoic acid
CID 150676400
2-[8-[(4-chlorophenyl)sulfonylamino]-1-pyridin-3-yloctan-4-yl]sulfanylacetic acid
CID 11754506
4-chloro-N-(4-methylpentyl)benzenesulfonamide
CID 3318500
methyl 4-[(2-chloropyrimidin-5-yl)sulfonylamino]butanoate
CID 61249062
4-chloro-N-(7-chloro-6-oxoheptyl)benzenesulfonamide
CID 171348226
methyl 7-(benzenesulfonamido)heptanoate
CID 31847638
methyl 4-[[(2S)-2-[(4-chlorophenyl)sulfonylamino]-3-pyridin-3-yloxypropanoyl]amino]butanoate
CID 67706825

Frequently Asked Questions

What is the IUPAC name of methyl 8-[(4-chlorophenyl)sulfonylamino]-4-[(E)-3-(4-methyl-3-pyridinyl)prop-2-enyl]octanoate?
The IUPAC name of methyl 8-[(4-chlorophenyl)sulfonylamino]-4-[(E)-3-(4-methyl-3-pyridinyl)prop-2-enyl]octanoate (CID 10322858) is methyl 8-[(4-chlorophenyl)sulfonylamino]-4-[(E)-3-(4-methyl-3-pyridinyl)prop-2-enyl]octanoate.
What is the SMILES notation for methyl 8-[(4-chlorophenyl)sulfonylamino]-4-[(E)-3-(4-methyl-3-pyridinyl)prop-2-enyl]octanoate?
The canonical SMILES for methyl 8-[(4-chlorophenyl)sulfonylamino]-4-[(E)-3-(4-methyl-3-pyridinyl)prop-2-enyl]octanoate is COC(=O)CCC(C/C=C/c1cnccc1C)CCCCNS(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of methyl 8-[(4-chlorophenyl)sulfonylamino]-4-[(E)-3-(4-methyl-3-pyridinyl)prop-2-enyl]octanoate?
The InChIKey is TZTMOGKUEWAWKM-VMPITWQZSA-N. The full InChI is InChI=1S/C24H31ClN2O4S/c1-19-15-17-26-18-21(19)8-5-7-20(9-14-24(28)31-2)6-3-4-16-27-32(29,30)23-12-10-22(25)11-13-23/h5,8,10-13,15,17-18,20,27H,3-4,6-7,9,14,16H2,1-2H3/b8-5+.
What are the key properties of methyl 8-[(4-chlorophenyl)sulfonylamino]-4-[(E)-3-(4-methyl-3-pyridinyl)prop-2-enyl]octanoate?
methyl 8-[(4-chlorophenyl)sulfonylamino]-4-[(E)-3-(4-methyl-3-pyridinyl)prop-2-enyl]octanoate has a molecular weight of 479.04 g/mol, XLogP of 5.16, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-[(4-chlorophenyl)sulfonylamino]-4-[(E)-3-(4-methyl-3-pyridinyl)prop-2-enyl]octanoate is sourced from PubChem (CID 10322858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).