N-[(2S)-1-[(1S,5R)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2,4,6-tri(propan-2-yl)benzenesulfonamide

C28H46N2O3S — CID 170036810

IUPACN-[(2S)-1-[(1S,5R)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2,4,6-tri(propan-2-yl)benzenesulfonamide
SMILESCC(C)c1cc(C(C)C)c(S(=O)(=O)N[C@H](C(=O)N2C[C@@H]3[C@H](C2)C3(C)C)C(C)(C)C)c(C(C)C)c1
InChIInChI=1S/C28H46N2O3S/c1-16(2)19-12-20(17(3)4)24(21(13-19)18(5)6)34(32,33)29-25(27(7,8)9)26(31)30-14-22-23(15-30)28(22,10)11/h12-13,16-18,22-23,25,29H,14-15H2,1-11H3/t22-,23+,25-/m1/s1
InChIKeyPZSKIXRZMCCLQE-GIFXNVAJSA-N
MW490.75 g/mol
LogP5.86
Rot. Bonds7

About N-[(2S)-1-[(1S,5R)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2,4,6-tri(propan-2-yl)benzenesulfonamide

N-[(2S)-1-[(1S,5R)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2,4,6-tri(propan-2-yl)benzenesulfonamide (PubChem CID 170036810) has the molecular formula C28H46N2O3S and a molecular weight of 490.75 g/mol. Its IUPAC name is N-[(2S)-1-[(1S,5R)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2,4,6-tri(propan-2-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-[(2S)-1-[(1S,5R)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2,4,6-tri(propan-2-yl)benzenesulfonamide
PubChem CID170036810
Molecular FormulaC28H46N2O3S
Molecular Weight490.75 g/mol
Exact Mass490.32
IUPAC NameN-[(2S)-1-[(1S,5R)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2,4,6-tri(propan-2-yl)benzenesulfonamide
SMILESCC(C)c1cc(C(C)C)c(S(=O)(=O)N[C@H](C(=O)N2C[C@@H]3[C@H](C2)C3(C)C)C(C)(C)C)c(C(C)C)c1
InChIInChI=1S/C28H46N2O3S/c1-16(2)19-12-20(17(3)4)24(21(13-19)18(5)6)34(32,33)29-25(27(7,8)9)26(31)30-14-22-23(15-30)28(22,10)11/h12-13,16-18,22-23,25,29H,14-15H2,1-11H3/t22-,23+,25-/m1/s1
InChIKeyPZSKIXRZMCCLQE-GIFXNVAJSA-N
XLogP5.86
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.75
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[(2S)-1-[(1S,5R)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2,4,6-tri(propan-2-yl)benzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(1S,5R)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2,4,6-tri(propan-2-yl)benzenesulfonamide?
The IUPAC name of N-[(2S)-1-[(1S,5R)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2,4,6-tri(propan-2-yl)benzenesulfonamide (CID 170036810) is N-[(2S)-1-[(1S,5R)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2,4,6-tri(propan-2-yl)benzenesulfonamide.
What is the SMILES notation for N-[(2S)-1-[(1S,5R)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2,4,6-tri(propan-2-yl)benzenesulfonamide?
The canonical SMILES for N-[(2S)-1-[(1S,5R)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2,4,6-tri(propan-2-yl)benzenesulfonamide is CC(C)c1cc(C(C)C)c(S(=O)(=O)N[C@H](C(=O)N2C[C@@H]3[C@H](C2)C3(C)C)C(C)(C)C)c(C(C)C)c1.
What is the InChIKey of N-[(2S)-1-[(1S,5R)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2,4,6-tri(propan-2-yl)benzenesulfonamide?
The InChIKey is PZSKIXRZMCCLQE-GIFXNVAJSA-N. The full InChI is InChI=1S/C28H46N2O3S/c1-16(2)19-12-20(17(3)4)24(21(13-19)18(5)6)34(32,33)29-25(27(7,8)9)26(31)30-14-22-23(15-30)28(22,10)11/h12-13,16-18,22-23,25,29H,14-15H2,1-11H3/t22-,23+,25-/m1/s1.
What are the key properties of N-[(2S)-1-[(1S,5R)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2,4,6-tri(propan-2-yl)benzenesulfonamide?
N-[(2S)-1-[(1S,5R)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2,4,6-tri(propan-2-yl)benzenesulfonamide has a molecular weight of 490.75 g/mol, XLogP of 5.86, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[(1S,5R)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2,4,6-tri(propan-2-yl)benzenesulfonamide is sourced from PubChem (CID 170036810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).