methyl (Z)-6-[4-tert-butyl-1-[2-[(4-chlorophenyl)sulfonylamino]ethyl]cyclohexyl]hex-4-enoate

C25H38ClNO4S — CID 139629556

IUPACmethyl (Z)-6-[4-tert-butyl-1-[2-[(4-chlorophenyl)sulfonylamino]ethyl]cyclohexyl]hex-4-enoate
SMILESCOC(=O)CC/C=C\CC1(CCNS(=O)(=O)c2ccc(Cl)cc2)CCC(C(C)(C)C)CC1
InChIInChI=1S/C25H38ClNO4S/c1-24(2,3)20-13-16-25(17-14-20,15-7-5-6-8-23(28)31-4)18-19-27-32(29,30)22-11-9-21(26)10-12-22/h5,7,9-12,20,27H,6,8,13-19H2,1-4H3/b7-5-
InChIKeyPYGDRXGIZWFUGF-ALCCZGGFSA-N
MW484.10 g/mol
LogP6.13
Rot. Bonds10

About methyl (Z)-6-[4-tert-butyl-1-[2-[(4-chlorophenyl)sulfonylamino]ethyl]cyclohexyl]hex-4-enoate

methyl (Z)-6-[4-tert-butyl-1-[2-[(4-chlorophenyl)sulfonylamino]ethyl]cyclohexyl]hex-4-enoate (PubChem CID 139629556) has the molecular formula C25H38ClNO4S and a molecular weight of 484.10 g/mol. Its IUPAC name is methyl (Z)-6-[4-tert-butyl-1-[2-[(4-chlorophenyl)sulfonylamino]ethyl]cyclohexyl]hex-4-enoate.

Molecular Properties

Compound Namemethyl (Z)-6-[4-tert-butyl-1-[2-[(4-chlorophenyl)sulfonylamino]ethyl]cyclohexyl]hex-4-enoate
PubChem CID139629556
Molecular FormulaC25H38ClNO4S
Molecular Weight484.10 g/mol
Exact Mass483.22
IUPAC Namemethyl (Z)-6-[4-tert-butyl-1-[2-[(4-chlorophenyl)sulfonylamino]ethyl]cyclohexyl]hex-4-enoate
SMILESCOC(=O)CC/C=C\CC1(CCNS(=O)(=O)c2ccc(Cl)cc2)CCC(C(C)(C)C)CC1
InChIInChI=1S/C25H38ClNO4S/c1-24(2,3)20-13-16-25(17-14-20,15-7-5-6-8-23(28)31-4)18-19-27-32(29,30)22-11-9-21(26)10-12-22/h5,7,9-12,20,27H,6,8,13-19H2,1-4H3/b7-5-
InChIKeyPYGDRXGIZWFUGF-ALCCZGGFSA-N
XLogP6.13
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.10
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (Z)-6-[4-tert-butyl-1-[2-[(4-chlorophenyl)sulfonylamino]ethyl]cyclohexyl]hex-4-enoate with MolForge

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Related Compounds

sodium (Z)-6-[4-tert-butyl-1-[2-[(4-chlorophenyl)sulfonylamino]ethyl]cyclohexyl]hex-4-enoate
CID 139629554
6-[1-[2-[(4-chlorophenyl)sulfonylamino]ethyl]cyclohexyl]hex-4-enoic acid
CID 56981764
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 3-[(4-chlorophenyl)sulfonylamino]propanoate
CID 7738907
propyl 3-[(4-chlorophenyl)sulfonylamino]propanoate
CID 43020880
methyl (Z)-6-[3-[(4-chlorophenyl)sulfonylamino]-2-bicyclo[2.2.1]heptanyl]hex-5-enoate
CID 67929210
tert-butyl N-[4-[(4-chlorophenyl)sulfonylamino]but-2-enyl]carbamate
CID 91941577
methyl 3-[(3,5-dichlorophenyl)sulfonylamino]propanoate
CID 3874327
methyl 6-[[(2S)-2-[(4-chlorophenyl)sulfonylamino]-3-(oxan-2-yloxy)propanoyl]amino]hexanoate
CID 67706835
methyl 2-[4-[1-[[(4-chlorophenyl)sulfonylamino]methyl]cyclopropyl]phenyl]acetate
CID 18999568
methyl (Z)-6-[(1R,2S,5R)-2-(benzenesulfonamidomethyl)-5-fluorocyclopentyl]hex-4-enoate
CID 67916513
N-[4-tert-butyl-1-[(1E,3Z)-hepta-1,3-dienyl]cyclohexyl]-4-methylbenzenesulfonamide
CID 5386821
3-[(4-chlorophenyl)sulfonylamino]-N-ethylpropanamide
CID 17225661

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-6-[4-tert-butyl-1-[2-[(4-chlorophenyl)sulfonylamino]ethyl]cyclohexyl]hex-4-enoate?
The IUPAC name of methyl (Z)-6-[4-tert-butyl-1-[2-[(4-chlorophenyl)sulfonylamino]ethyl]cyclohexyl]hex-4-enoate (CID 139629556) is methyl (Z)-6-[4-tert-butyl-1-[2-[(4-chlorophenyl)sulfonylamino]ethyl]cyclohexyl]hex-4-enoate.
What is the SMILES notation for methyl (Z)-6-[4-tert-butyl-1-[2-[(4-chlorophenyl)sulfonylamino]ethyl]cyclohexyl]hex-4-enoate?
The canonical SMILES for methyl (Z)-6-[4-tert-butyl-1-[2-[(4-chlorophenyl)sulfonylamino]ethyl]cyclohexyl]hex-4-enoate is COC(=O)CC/C=C\CC1(CCNS(=O)(=O)c2ccc(Cl)cc2)CCC(C(C)(C)C)CC1.
What is the InChIKey of methyl (Z)-6-[4-tert-butyl-1-[2-[(4-chlorophenyl)sulfonylamino]ethyl]cyclohexyl]hex-4-enoate?
The InChIKey is PYGDRXGIZWFUGF-ALCCZGGFSA-N. The full InChI is InChI=1S/C25H38ClNO4S/c1-24(2,3)20-13-16-25(17-14-20,15-7-5-6-8-23(28)31-4)18-19-27-32(29,30)22-11-9-21(26)10-12-22/h5,7,9-12,20,27H,6,8,13-19H2,1-4H3/b7-5-.
What are the key properties of methyl (Z)-6-[4-tert-butyl-1-[2-[(4-chlorophenyl)sulfonylamino]ethyl]cyclohexyl]hex-4-enoate?
methyl (Z)-6-[4-tert-butyl-1-[2-[(4-chlorophenyl)sulfonylamino]ethyl]cyclohexyl]hex-4-enoate has a molecular weight of 484.10 g/mol, XLogP of 6.13, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-6-[4-tert-butyl-1-[2-[(4-chlorophenyl)sulfonylamino]ethyl]cyclohexyl]hex-4-enoate is sourced from PubChem (CID 139629556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).