[4-(benzenesulfonylmethyl)-4-hydroxy-2-methoxy-3-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexyl] N-(2-chloroacetyl)carbamate

C25H34ClNO8S — CID 86746495

IUPAC[4-(benzenesulfonylmethyl)-4-hydroxy-2-methoxy-3-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexyl] N-(2-chloroacetyl)carbamate
SMILESCOC1C(OC(=O)NC(=O)CCl)CCC(O)(CS(=O)(=O)c2ccccc2)C1C1(C)OC1CC=C(C)C
InChIInChI=1S/C25H34ClNO8S/c1-16(2)10-11-19-24(3,35-19)22-21(33-4)18(34-23(29)27-20(28)14-26)12-13-25(22,30)15-36(31,32)17-8-6-5-7-9-17/h5-10,18-19,21-22,30H,11-15H2,1-4H3,(H,27,28,29)
InChIKeyVJVURRZTZZRRGL-UHFFFAOYSA-N
MW544.07 g/mol
LogP2.99
Rot. Bonds9

About [4-(benzenesulfonylmethyl)-4-hydroxy-2-methoxy-3-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexyl] N-(2-chloroacetyl)carbamate

[4-(benzenesulfonylmethyl)-4-hydroxy-2-methoxy-3-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexyl] N-(2-chloroacetyl)carbamate (PubChem CID 86746495) has the molecular formula C25H34ClNO8S and a molecular weight of 544.07 g/mol. Its IUPAC name is [4-(benzenesulfonylmethyl)-4-hydroxy-2-methoxy-3-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexyl] N-(2-chloroacetyl)carbamate.

Molecular Properties

Compound Name[4-(benzenesulfonylmethyl)-4-hydroxy-2-methoxy-3-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexyl] N-(2-chloroacetyl)carbamate
PubChem CID86746495
Molecular FormulaC25H34ClNO8S
Molecular Weight544.07 g/mol
Exact Mass543.17
IUPAC Name[4-(benzenesulfonylmethyl)-4-hydroxy-2-methoxy-3-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexyl] N-(2-chloroacetyl)carbamate
SMILESCOC1C(OC(=O)NC(=O)CCl)CCC(O)(CS(=O)(=O)c2ccccc2)C1C1(C)OC1CC=C(C)C
InChIInChI=1S/C25H34ClNO8S/c1-16(2)10-11-19-24(3,35-19)22-21(33-4)18(34-23(29)27-20(28)14-26)12-13-25(22,30)15-36(31,32)17-8-6-5-7-9-17/h5-10,18-19,21-22,30H,11-15H2,1-4H3,(H,27,28,29)
InChIKeyVJVURRZTZZRRGL-UHFFFAOYSA-N
XLogP2.99
TPSA131.53 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.07
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(benzenesulfonylmethyl)-4-hydroxy-2-methoxy-3-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexyl] N-(2-chloroacetyl)carbamate?
The IUPAC name of [4-(benzenesulfonylmethyl)-4-hydroxy-2-methoxy-3-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexyl] N-(2-chloroacetyl)carbamate (CID 86746495) is [4-(benzenesulfonylmethyl)-4-hydroxy-2-methoxy-3-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexyl] N-(2-chloroacetyl)carbamate.
What is the SMILES notation for [4-(benzenesulfonylmethyl)-4-hydroxy-2-methoxy-3-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexyl] N-(2-chloroacetyl)carbamate?
The canonical SMILES for [4-(benzenesulfonylmethyl)-4-hydroxy-2-methoxy-3-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexyl] N-(2-chloroacetyl)carbamate is COC1C(OC(=O)NC(=O)CCl)CCC(O)(CS(=O)(=O)c2ccccc2)C1C1(C)OC1CC=C(C)C.
What is the InChIKey of [4-(benzenesulfonylmethyl)-4-hydroxy-2-methoxy-3-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexyl] N-(2-chloroacetyl)carbamate?
The InChIKey is VJVURRZTZZRRGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34ClNO8S/c1-16(2)10-11-19-24(3,35-19)22-21(33-4)18(34-23(29)27-20(28)14-26)12-13-25(22,30)15-36(31,32)17-8-6-5-7-9-17/h5-10,18-19,21-22,30H,11-15H2,1-4H3,(H,27,28,29).
What are the key properties of [4-(benzenesulfonylmethyl)-4-hydroxy-2-methoxy-3-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexyl] N-(2-chloroacetyl)carbamate?
[4-(benzenesulfonylmethyl)-4-hydroxy-2-methoxy-3-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexyl] N-(2-chloroacetyl)carbamate has a molecular weight of 544.07 g/mol, XLogP of 2.99, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(benzenesulfonylmethyl)-4-hydroxy-2-methoxy-3-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexyl] N-(2-chloroacetyl)carbamate is sourced from PubChem (CID 86746495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).