[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] N-benzhydrylsulfamate

C23H31NO3S — CID 155529422

IUPAC[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] N-benzhydrylsulfamate
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1OS(=O)(=O)NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H31NO3S/c1-17(2)21-15-14-18(3)16-22(21)27-28(25,26)24-23(19-10-6-4-7-11-19)20-12-8-5-9-13-20/h4-13,17-18,21-24H,14-16H2,1-3H3/t18-,21+,22-/m1/s1
InChIKeyXFDISOWFDDDBCL-BVYCBKJFSA-N
MW401.57 g/mol
LogP5.09
Rot. Bonds7

About [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] N-benzhydrylsulfamate

[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] N-benzhydrylsulfamate (PubChem CID 155529422) has the molecular formula C23H31NO3S and a molecular weight of 401.57 g/mol. Its IUPAC name is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] N-benzhydrylsulfamate.

Molecular Properties

Compound Name[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] N-benzhydrylsulfamate
PubChem CID155529422
Molecular FormulaC23H31NO3S
Molecular Weight401.57 g/mol
Exact Mass401.20
IUPAC Name[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] N-benzhydrylsulfamate
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1OS(=O)(=O)NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H31NO3S/c1-17(2)21-15-14-18(3)16-22(21)27-28(25,26)24-23(19-10-6-4-7-11-19)20-12-8-5-9-13-20/h4-13,17-18,21-24H,14-16H2,1-3H3/t18-,21+,22-/m1/s1
InChIKeyXFDISOWFDDDBCL-BVYCBKJFSA-N
XLogP5.09
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.57
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] N-benzhydrylsulfamate?
The IUPAC name of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] N-benzhydrylsulfamate (CID 155529422) is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] N-benzhydrylsulfamate.
What is the SMILES notation for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] N-benzhydrylsulfamate?
The canonical SMILES for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] N-benzhydrylsulfamate is CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OS(=O)(=O)NC(c1ccccc1)c1ccccc1.
What is the InChIKey of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] N-benzhydrylsulfamate?
The InChIKey is XFDISOWFDDDBCL-BVYCBKJFSA-N. The full InChI is InChI=1S/C23H31NO3S/c1-17(2)21-15-14-18(3)16-22(21)27-28(25,26)24-23(19-10-6-4-7-11-19)20-12-8-5-9-13-20/h4-13,17-18,21-24H,14-16H2,1-3H3/t18-,21+,22-/m1/s1.
What are the key properties of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] N-benzhydrylsulfamate?
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] N-benzhydrylsulfamate has a molecular weight of 401.57 g/mol, XLogP of 5.09, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] N-benzhydrylsulfamate is sourced from PubChem (CID 155529422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).