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

C24H35ClNNaO4S — CID 139629554

IUPACsodium (Z)-6-[4-tert-butyl-1-[2-[(4-chlorophenyl)sulfonylamino]ethyl]cyclohexyl]hex-4-enoate
SMILESCC(C)(C)C1CCC(C/C=C\CCC(=O)[O-])(CCNS(=O)(=O)c2ccc(Cl)cc2)CC1.[Na+]
InChIInChI=1S/C24H36ClNO4S.Na/c1-23(2,3)19-12-15-24(16-13-19,14-6-4-5-7-22(27)28)17-18-26-31(29,30)21-10-8-20(25)9-11-21;/h4,6,8-11,19,26H,5,7,12-18H2,1-3H3,(H,27,28);/q;+1/p-1/b6-4-;
InChIKeyKNHCBLROPKFKQR-YHSAGPEESA-M
MW492.06 g/mol
LogP1.71
Rot. Bonds10

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

sodium (Z)-6-[4-tert-butyl-1-[2-[(4-chlorophenyl)sulfonylamino]ethyl]cyclohexyl]hex-4-enoate (PubChem CID 139629554) has the molecular formula C24H35ClNNaO4S and a molecular weight of 492.06 g/mol. Its IUPAC name is sodium (Z)-6-[4-tert-butyl-1-[2-[(4-chlorophenyl)sulfonylamino]ethyl]cyclohexyl]hex-4-enoate.

Molecular Properties

Compound Namesodium (Z)-6-[4-tert-butyl-1-[2-[(4-chlorophenyl)sulfonylamino]ethyl]cyclohexyl]hex-4-enoate
PubChem CID139629554
Molecular FormulaC24H35ClNNaO4S
Molecular Weight492.06 g/mol
Exact Mass491.19
IUPAC Namesodium (Z)-6-[4-tert-butyl-1-[2-[(4-chlorophenyl)sulfonylamino]ethyl]cyclohexyl]hex-4-enoate
SMILESCC(C)(C)C1CCC(C/C=C\CCC(=O)[O-])(CCNS(=O)(=O)c2ccc(Cl)cc2)CC1.[Na+]
InChIInChI=1S/C24H36ClNO4S.Na/c1-23(2,3)19-12-15-24(16-13-19,14-6-4-5-7-22(27)28)17-18-26-31(29,30)21-10-8-20(25)9-11-21;/h4,6,8-11,19,26H,5,7,12-18H2,1-3H3,(H,27,28);/q;+1/p-1/b6-4-;
InChIKeyKNHCBLROPKFKQR-YHSAGPEESA-M
XLogP1.71
TPSA86.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.06
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Related Compounds

methyl (Z)-6-[4-tert-butyl-1-[2-[(4-chlorophenyl)sulfonylamino]ethyl]cyclohexyl]hex-4-enoate
CID 139629556
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
3-[(4-chlorophenyl)sulfonylamino]-N-ethylpropanamide
CID 17225661
3-[(4-chlorophenyl)sulfonylamino]-N-(2-methylcyclohexyl)propanamide
CID 15992422
tert-butyl N-[4-[(4-chlorophenyl)sulfonylamino]but-2-enyl]carbamate
CID 91941577
4-chloro-N-[[1-(2-chloroethyl)cyclopropyl]methyl]benzenesulfonamide
CID 114758607
sodium;(Z)-8-[1-[(4-chlorophenyl)sulfonylamino]cyclopentyl]oct-5-enoic acid;hydride
CID 173348194
4-chloro-N-[(1S)-1-cyano-1-cyclopropylethyl]benzenesulfonamide
CID 8795320
N-[3-(2-but-2-en-2-ylhydrazinyl)-3-oxopropyl]-4-chlorobenzenesulfonamide
CID 4165843
3-[(4-chlorophenyl)sulfonylamino]-N,N-bis(prop-2-enyl)propanamide
CID 17225599
N-[4-tert-butyl-1-[(1E,3Z)-hepta-1,3-dienyl]cyclohexyl]-4-methylbenzenesulfonamide
CID 5386821

Frequently Asked Questions

What is the IUPAC name of sodium (Z)-6-[4-tert-butyl-1-[2-[(4-chlorophenyl)sulfonylamino]ethyl]cyclohexyl]hex-4-enoate?
The IUPAC name of sodium (Z)-6-[4-tert-butyl-1-[2-[(4-chlorophenyl)sulfonylamino]ethyl]cyclohexyl]hex-4-enoate (CID 139629554) is sodium (Z)-6-[4-tert-butyl-1-[2-[(4-chlorophenyl)sulfonylamino]ethyl]cyclohexyl]hex-4-enoate.
What is the SMILES notation for sodium (Z)-6-[4-tert-butyl-1-[2-[(4-chlorophenyl)sulfonylamino]ethyl]cyclohexyl]hex-4-enoate?
The canonical SMILES for sodium (Z)-6-[4-tert-butyl-1-[2-[(4-chlorophenyl)sulfonylamino]ethyl]cyclohexyl]hex-4-enoate is CC(C)(C)C1CCC(C/C=C\CCC(=O)[O-])(CCNS(=O)(=O)c2ccc(Cl)cc2)CC1.[Na+].
What is the InChIKey of sodium (Z)-6-[4-tert-butyl-1-[2-[(4-chlorophenyl)sulfonylamino]ethyl]cyclohexyl]hex-4-enoate?
The InChIKey is KNHCBLROPKFKQR-YHSAGPEESA-M. The full InChI is InChI=1S/C24H36ClNO4S.Na/c1-23(2,3)19-12-15-24(16-13-19,14-6-4-5-7-22(27)28)17-18-26-31(29,30)21-10-8-20(25)9-11-21;/h4,6,8-11,19,26H,5,7,12-18H2,1-3H3,(H,27,28);/q;+1/p-1/b6-4-;.
What are the key properties of sodium (Z)-6-[4-tert-butyl-1-[2-[(4-chlorophenyl)sulfonylamino]ethyl]cyclohexyl]hex-4-enoate?
sodium (Z)-6-[4-tert-butyl-1-[2-[(4-chlorophenyl)sulfonylamino]ethyl]cyclohexyl]hex-4-enoate has a molecular weight of 492.06 g/mol, XLogP of 1.71, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (Z)-6-[4-tert-butyl-1-[2-[(4-chlorophenyl)sulfonylamino]ethyl]cyclohexyl]hex-4-enoate is sourced from PubChem (CID 139629554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).