N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2,4,6-tri(propan-2-yl)benzenesulfonamide

C24H39NO2S — CID 98392671

About N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2,4,6-tri(propan-2-yl)benzenesulfonamide

N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2,4,6-tri(propan-2-yl)benzenesulfonamide (PubChem CID 98392671) has the molecular formula C24H39NO2S and a molecular weight of 405.65 g/mol. Its IUPAC name is N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2,4,6-tri(propan-2-yl)benzenesulfonamide.

Molecular Properties

• Compound Name: N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2,4,6-tri(propan-2-yl)benzenesulfonamide
• PubChem CID: 98392671
• Molecular Formula: C24H39NO2S
• Molecular Weight: 405.65 g/mol
• Exact Mass: 405.27
• IUPAC Name: N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2,4,6-tri(propan-2-yl)benzenesulfonamide
• SMILES: CC(C)c1cc(C(C)C)c(S(=O)(=O)N[C@@H](C)[C@@H]2C[C@H]3CC[C@H]2C3)c(C(C)C)c1
• InChI: InChI=1S/C24H39NO2S/c1-14(2)20-12-21(15(3)4)24(22(13-20)16(5)6)28(26,27)25-17(7)23-11-18-8-9-19(23)10-18/h12-19,23,25H,8-11H2,1-7H3/t17-,18-,19-,23-/m0/s1
• InChIKey: XYBDIWKKPAUGME-KGYLXKDPSA-N
• XLogP: 6.16
• TPSA: 46.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	405.65
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2,4,6-tri(propan-2-yl)benzenesulfonamide?

The IUPAC name of N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2,4,6-tri(propan-2-yl)benzenesulfonamide (CID 98392671) is N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2,4,6-tri(propan-2-yl)benzenesulfonamide.

What is the SMILES notation for N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2,4,6-tri(propan-2-yl)benzenesulfonamide?

The canonical SMILES for N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2,4,6-tri(propan-2-yl)benzenesulfonamide is CC(C)c1cc(C(C)C)c(S(=O)(=O)N[C@@H](C)[C@@H]2C[C@H]3CC[C@H]2C3)c(C(C)C)c1.

What is the InChIKey of N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2,4,6-tri(propan-2-yl)benzenesulfonamide?

The InChIKey is XYBDIWKKPAUGME-KGYLXKDPSA-N. The full InChI is InChI=1S/C24H39NO2S/c1-14(2)20-12-21(15(3)4)24(22(13-20)16(5)6)28(26,27)25-17(7)23-11-18-8-9-19(23)10-18/h12-19,23,25H,8-11H2,1-7H3/t17-,18-,19-,23-/m0/s1.

What are the key properties of N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2,4,6-tri(propan-2-yl)benzenesulfonamide?

N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2,4,6-tri(propan-2-yl)benzenesulfonamide has a molecular weight of 405.65 g/mol, XLogP of 6.16, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2,4,6-tri(propan-2-yl)benzenesulfonamide is sourced from PubChem (CID 98392671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).