N-[(4aR)-3-methyl-2,3,4a,5-tetrahydro-1,4-benzodioxin-6-yl]-5-(tert-butylsulfonylamino)pentanamide

C18H30N2O5S — CID 71040477

IUPACN-[(4aR)-3-methyl-2,3,4a,5-tetrahydro-1,4-benzodioxin-6-yl]-5-(tert-butylsulfonylamino)pentanamide
SMILESCC1COC2=CC=C(NC(=O)CCCCNS(=O)(=O)C(C)(C)C)C[C@H]2O1
InChIInChI=1S/C18H30N2O5S/c1-13-12-24-15-9-8-14(11-16(15)25-13)20-17(21)7-5-6-10-19-26(22,23)18(2,3)4/h8-9,13,16,19H,5-7,10-12H2,1-4H3,(H,20,21)/t13?,16-/m1/s1
InChIKeyWVOVFGCKGVGAMZ-FQNRMIAFSA-N
MW386.51 g/mol
LogP1.97
Rot. Bonds7

About N-[(4aR)-3-methyl-2,3,4a,5-tetrahydro-1,4-benzodioxin-6-yl]-5-(tert-butylsulfonylamino)pentanamide

N-[(4aR)-3-methyl-2,3,4a,5-tetrahydro-1,4-benzodioxin-6-yl]-5-(tert-butylsulfonylamino)pentanamide (PubChem CID 71040477) has the molecular formula C18H30N2O5S and a molecular weight of 386.51 g/mol. Its IUPAC name is N-[(4aR)-3-methyl-2,3,4a,5-tetrahydro-1,4-benzodioxin-6-yl]-5-(tert-butylsulfonylamino)pentanamide.

Molecular Properties

Compound NameN-[(4aR)-3-methyl-2,3,4a,5-tetrahydro-1,4-benzodioxin-6-yl]-5-(tert-butylsulfonylamino)pentanamide
PubChem CID71040477
Molecular FormulaC18H30N2O5S
Molecular Weight386.51 g/mol
Exact Mass386.19
IUPAC NameN-[(4aR)-3-methyl-2,3,4a,5-tetrahydro-1,4-benzodioxin-6-yl]-5-(tert-butylsulfonylamino)pentanamide
SMILESCC1COC2=CC=C(NC(=O)CCCCNS(=O)(=O)C(C)(C)C)C[C@H]2O1
InChIInChI=1S/C18H30N2O5S/c1-13-12-24-15-9-8-14(11-16(15)25-13)20-17(21)7-5-6-10-19-26(22,23)18(2,3)4/h8-9,13,16,19H,5-7,10-12H2,1-4H3,(H,20,21)/t13?,16-/m1/s1
InChIKeyWVOVFGCKGVGAMZ-FQNRMIAFSA-N
XLogP1.97
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.51
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[(4aR)-3-methyl-2,3,4a,5-tetrahydro-1,4-benzodioxin-6-yl]-5-(tert-butylsulfonylamino)pentanamide?
The IUPAC name of N-[(4aR)-3-methyl-2,3,4a,5-tetrahydro-1,4-benzodioxin-6-yl]-5-(tert-butylsulfonylamino)pentanamide (CID 71040477) is N-[(4aR)-3-methyl-2,3,4a,5-tetrahydro-1,4-benzodioxin-6-yl]-5-(tert-butylsulfonylamino)pentanamide.
What is the SMILES notation for N-[(4aR)-3-methyl-2,3,4a,5-tetrahydro-1,4-benzodioxin-6-yl]-5-(tert-butylsulfonylamino)pentanamide?
The canonical SMILES for N-[(4aR)-3-methyl-2,3,4a,5-tetrahydro-1,4-benzodioxin-6-yl]-5-(tert-butylsulfonylamino)pentanamide is CC1COC2=CC=C(NC(=O)CCCCNS(=O)(=O)C(C)(C)C)C[C@H]2O1.
What is the InChIKey of N-[(4aR)-3-methyl-2,3,4a,5-tetrahydro-1,4-benzodioxin-6-yl]-5-(tert-butylsulfonylamino)pentanamide?
The InChIKey is WVOVFGCKGVGAMZ-FQNRMIAFSA-N. The full InChI is InChI=1S/C18H30N2O5S/c1-13-12-24-15-9-8-14(11-16(15)25-13)20-17(21)7-5-6-10-19-26(22,23)18(2,3)4/h8-9,13,16,19H,5-7,10-12H2,1-4H3,(H,20,21)/t13?,16-/m1/s1.
What are the key properties of N-[(4aR)-3-methyl-2,3,4a,5-tetrahydro-1,4-benzodioxin-6-yl]-5-(tert-butylsulfonylamino)pentanamide?
N-[(4aR)-3-methyl-2,3,4a,5-tetrahydro-1,4-benzodioxin-6-yl]-5-(tert-butylsulfonylamino)pentanamide has a molecular weight of 386.51 g/mol, XLogP of 1.97, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4aR)-3-methyl-2,3,4a,5-tetrahydro-1,4-benzodioxin-6-yl]-5-(tert-butylsulfonylamino)pentanamide is sourced from PubChem (CID 71040477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).