[(1S,2S)-2-naphthalen-2-ylsulfonylcyclohexyl] (2R)-2-[4-(2-methylpropyl)phenyl]pent-4-enoate

C31H36O4S — CID 134916765

IUPAC[(1S,2S)-2-naphthalen-2-ylsulfonylcyclohexyl] (2R)-2-[4-(2-methylpropyl)phenyl]pent-4-enoate
SMILESC=CC[C@@H](C(=O)O[C@H]1CCCC[C@@H]1S(=O)(=O)c1ccc2ccccc2c1)c1ccc(CC(C)C)cc1
InChIInChI=1S/C31H36O4S/c1-4-9-28(25-16-14-23(15-17-25)20-22(2)3)31(32)35-29-12-7-8-13-30(29)36(33,34)27-19-18-24-10-5-6-11-26(24)21-27/h4-6,10-11,14-19,21-22,28-30H,1,7-9,12-13,20H2,2-3H3/t28-,29+,30+/m1/s1
InChIKeyGRKSNEGKLRDEFY-NGDRWEMDSA-N
MW504.69 g/mol
LogP7.03
Rot. Bonds9

About [(1S,2S)-2-naphthalen-2-ylsulfonylcyclohexyl] (2R)-2-[4-(2-methylpropyl)phenyl]pent-4-enoate

[(1S,2S)-2-naphthalen-2-ylsulfonylcyclohexyl] (2R)-2-[4-(2-methylpropyl)phenyl]pent-4-enoate (PubChem CID 134916765) has the molecular formula C31H36O4S and a molecular weight of 504.69 g/mol. Its IUPAC name is [(1S,2S)-2-naphthalen-2-ylsulfonylcyclohexyl] (2R)-2-[4-(2-methylpropyl)phenyl]pent-4-enoate.

Molecular Properties

Compound Name[(1S,2S)-2-naphthalen-2-ylsulfonylcyclohexyl] (2R)-2-[4-(2-methylpropyl)phenyl]pent-4-enoate
PubChem CID134916765
Molecular FormulaC31H36O4S
Molecular Weight504.69 g/mol
Exact Mass504.23
IUPAC Name[(1S,2S)-2-naphthalen-2-ylsulfonylcyclohexyl] (2R)-2-[4-(2-methylpropyl)phenyl]pent-4-enoate
SMILESC=CC[C@@H](C(=O)O[C@H]1CCCC[C@@H]1S(=O)(=O)c1ccc2ccccc2c1)c1ccc(CC(C)C)cc1
InChIInChI=1S/C31H36O4S/c1-4-9-28(25-16-14-23(15-17-25)20-22(2)3)31(32)35-29-12-7-8-13-30(29)36(33,34)27-19-18-24-10-5-6-11-26(24)21-27/h4-6,10-11,14-19,21-22,28-30H,1,7-9,12-13,20H2,2-3H3/t28-,29+,30+/m1/s1
InChIKeyGRKSNEGKLRDEFY-NGDRWEMDSA-N
XLogP7.03
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.69
LogP ≤ 57.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(1S,2S)-2-naphthalen-2-ylsulfonylcyclohexyl] (2R)-2-phenylpropanoate
CID 134916583
2-phenylethyl (2R)-2-naphthalen-2-ylpent-4-enoate
CID 101472479
2-naphthalen-2-yl-N'-propan-2-ylpent-4-enehydrazide
CID 165339340
N-methyl-2-naphthalen-2-ylsulfonylcyclopentan-1-amine
CID 64647317
2-[4-(naphthalene-2-carbonyl)phenyl]pent-4-enoic acid
CID 21391762
(1-carbamoyl-3-phenylpiperidin-4-yl) 2-(4-phenylphenyl)pent-4-enoate
CID 91370091
methyl 3-cyclohexyl-2-(naphthalen-2-ylsulfonylamino)propanoate
CID 3263184
N'-naphthalen-2-ylsulfonyl-N-[(2S)-1-oxo-3-phenylpropan-2-yl]cyclohexanecarbohydrazide
CID 87594477
ethyl 3-methyl-2-(naphthalen-2-ylsulfonylamino)pent-4-enoate
CID 91322492
cyclopentyl 2-methylpropanoate;N-propan-2-ylcyclopropanesulfonamide;2-(propan-2-yloxymethyl)naphthalene
CID 157133460
(2S)-2-[(4-propan-2-ylphenyl)methyl]pent-4-enamide
CID 125467117
(2R)-1-naphthalen-2-ylsulfonyl-N-[(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
CID 990825

Frequently Asked Questions

What is the IUPAC name of [(1S,2S)-2-naphthalen-2-ylsulfonylcyclohexyl] (2R)-2-[4-(2-methylpropyl)phenyl]pent-4-enoate?
The IUPAC name of [(1S,2S)-2-naphthalen-2-ylsulfonylcyclohexyl] (2R)-2-[4-(2-methylpropyl)phenyl]pent-4-enoate (CID 134916765) is [(1S,2S)-2-naphthalen-2-ylsulfonylcyclohexyl] (2R)-2-[4-(2-methylpropyl)phenyl]pent-4-enoate.
What is the SMILES notation for [(1S,2S)-2-naphthalen-2-ylsulfonylcyclohexyl] (2R)-2-[4-(2-methylpropyl)phenyl]pent-4-enoate?
The canonical SMILES for [(1S,2S)-2-naphthalen-2-ylsulfonylcyclohexyl] (2R)-2-[4-(2-methylpropyl)phenyl]pent-4-enoate is C=CC[C@@H](C(=O)O[C@H]1CCCC[C@@H]1S(=O)(=O)c1ccc2ccccc2c1)c1ccc(CC(C)C)cc1.
What is the InChIKey of [(1S,2S)-2-naphthalen-2-ylsulfonylcyclohexyl] (2R)-2-[4-(2-methylpropyl)phenyl]pent-4-enoate?
The InChIKey is GRKSNEGKLRDEFY-NGDRWEMDSA-N. The full InChI is InChI=1S/C31H36O4S/c1-4-9-28(25-16-14-23(15-17-25)20-22(2)3)31(32)35-29-12-7-8-13-30(29)36(33,34)27-19-18-24-10-5-6-11-26(24)21-27/h4-6,10-11,14-19,21-22,28-30H,1,7-9,12-13,20H2,2-3H3/t28-,29+,30+/m1/s1.
What are the key properties of [(1S,2S)-2-naphthalen-2-ylsulfonylcyclohexyl] (2R)-2-[4-(2-methylpropyl)phenyl]pent-4-enoate?
[(1S,2S)-2-naphthalen-2-ylsulfonylcyclohexyl] (2R)-2-[4-(2-methylpropyl)phenyl]pent-4-enoate has a molecular weight of 504.69 g/mol, XLogP of 7.03, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S)-2-naphthalen-2-ylsulfonylcyclohexyl] (2R)-2-[4-(2-methylpropyl)phenyl]pent-4-enoate is sourced from PubChem (CID 134916765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).