N-[4-(2,3-dimethylcyclohexyl)phenyl]-5-(propan-2-ylsulfonylamino)pentanamide

C22H36N2O3S — CID 20629977

IUPACN-[4-(2,3-dimethylcyclohexyl)phenyl]-5-(propan-2-ylsulfonylamino)pentanamide
SMILESCC1CCCC(c2ccc(NC(=O)CCCCNS(=O)(=O)C(C)C)cc2)C1C
InChIInChI=1S/C22H36N2O3S/c1-16(2)28(26,27)23-15-6-5-10-22(25)24-20-13-11-19(12-14-20)21-9-7-8-17(3)18(21)4/h11-14,16-18,21,23H,5-10,15H2,1-4H3,(H,24,25)
InChIKeyVBNNTVKFBSIBBJ-UHFFFAOYSA-N
MW408.61 g/mol
LogP4.66
Rot. Bonds9

About N-[4-(2,3-dimethylcyclohexyl)phenyl]-5-(propan-2-ylsulfonylamino)pentanamide

N-[4-(2,3-dimethylcyclohexyl)phenyl]-5-(propan-2-ylsulfonylamino)pentanamide (PubChem CID 20629977) has the molecular formula C22H36N2O3S and a molecular weight of 408.61 g/mol. Its IUPAC name is N-[4-(2,3-dimethylcyclohexyl)phenyl]-5-(propan-2-ylsulfonylamino)pentanamide.

Molecular Properties

Compound NameN-[4-(2,3-dimethylcyclohexyl)phenyl]-5-(propan-2-ylsulfonylamino)pentanamide
PubChem CID20629977
Molecular FormulaC22H36N2O3S
Molecular Weight408.61 g/mol
Exact Mass408.24
IUPAC NameN-[4-(2,3-dimethylcyclohexyl)phenyl]-5-(propan-2-ylsulfonylamino)pentanamide
SMILESCC1CCCC(c2ccc(NC(=O)CCCCNS(=O)(=O)C(C)C)cc2)C1C
InChIInChI=1S/C22H36N2O3S/c1-16(2)28(26,27)23-15-6-5-10-22(25)24-20-13-11-19(12-14-20)21-9-7-8-17(3)18(21)4/h11-14,16-18,21,23H,5-10,15H2,1-4H3,(H,24,25)
InChIKeyVBNNTVKFBSIBBJ-UHFFFAOYSA-N
XLogP4.66
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.61
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-(2,3-dimethylcyclohexyl)phenyl]-5-(propan-2-ylsulfonylamino)pentanamide?
The IUPAC name of N-[4-(2,3-dimethylcyclohexyl)phenyl]-5-(propan-2-ylsulfonylamino)pentanamide (CID 20629977) is N-[4-(2,3-dimethylcyclohexyl)phenyl]-5-(propan-2-ylsulfonylamino)pentanamide.
What is the SMILES notation for N-[4-(2,3-dimethylcyclohexyl)phenyl]-5-(propan-2-ylsulfonylamino)pentanamide?
The canonical SMILES for N-[4-(2,3-dimethylcyclohexyl)phenyl]-5-(propan-2-ylsulfonylamino)pentanamide is CC1CCCC(c2ccc(NC(=O)CCCCNS(=O)(=O)C(C)C)cc2)C1C.
What is the InChIKey of N-[4-(2,3-dimethylcyclohexyl)phenyl]-5-(propan-2-ylsulfonylamino)pentanamide?
The InChIKey is VBNNTVKFBSIBBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N2O3S/c1-16(2)28(26,27)23-15-6-5-10-22(25)24-20-13-11-19(12-14-20)21-9-7-8-17(3)18(21)4/h11-14,16-18,21,23H,5-10,15H2,1-4H3,(H,24,25).
What are the key properties of N-[4-(2,3-dimethylcyclohexyl)phenyl]-5-(propan-2-ylsulfonylamino)pentanamide?
N-[4-(2,3-dimethylcyclohexyl)phenyl]-5-(propan-2-ylsulfonylamino)pentanamide has a molecular weight of 408.61 g/mol, XLogP of 4.66, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2,3-dimethylcyclohexyl)phenyl]-5-(propan-2-ylsulfonylamino)pentanamide is sourced from PubChem (CID 20629977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).