N-[(Z)-3-[8-benzyl-7-(propan-2-ylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]but-2-enyl]propane-1-sulfonamide

C27H38N2O2S — CID 163867289

About N-[(Z)-3-[8-benzyl-7-(propan-2-ylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]but-2-enyl]propane-1-sulfonamide

N-[(Z)-3-[8-benzyl-7-(propan-2-ylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]but-2-enyl]propane-1-sulfonamide (PubChem CID 163867289) has the molecular formula C27H38N2O2S and a molecular weight of 454.68 g/mol. Its IUPAC name is N-[(Z)-3-[8-benzyl-7-(propan-2-ylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]but-2-enyl]propane-1-sulfonamide.

Molecular Properties

• Compound Name: N-[(Z)-3-[8-benzyl-7-(propan-2-ylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]but-2-enyl]propane-1-sulfonamide
• PubChem CID: 163867289
• Molecular Formula: C27H38N2O2S
• Molecular Weight: 454.68 g/mol
• Exact Mass: 454.27
• IUPAC Name: N-[(Z)-3-[8-benzyl-7-(propan-2-ylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]but-2-enyl]propane-1-sulfonamide
• SMILES: CCCS(=O)(=O)NC/C=C(/C)c1ccc2c(c1)C(Cc1ccccc1)C(NC(C)C)CC2
• InChI: InChI=1S/C27H38N2O2S/c1-5-17-32(30,31)28-16-15-21(4)24-12-11-23-13-14-27(29-20(2)3)26(25(23)19-24)18-22-9-7-6-8-10-22/h6-12,15,19-20,26-29H,5,13-14,16-18H2,1-4H3/b21-15-
• InChIKey: PHSMQZYTEFSWQV-QNGOZBTKSA-N
• XLogP: 5.06
• TPSA: 58.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.68
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-[8-benzyl-7-(propan-2-ylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]but-2-enyl]propane-1-sulfonamide?

The IUPAC name of N-[(Z)-3-[8-benzyl-7-(propan-2-ylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]but-2-enyl]propane-1-sulfonamide (CID 163867289) is N-[(Z)-3-[8-benzyl-7-(propan-2-ylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]but-2-enyl]propane-1-sulfonamide.

What is the SMILES notation for N-[(Z)-3-[8-benzyl-7-(propan-2-ylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]but-2-enyl]propane-1-sulfonamide?

The canonical SMILES for N-[(Z)-3-[8-benzyl-7-(propan-2-ylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]but-2-enyl]propane-1-sulfonamide is CCCS(=O)(=O)NC/C=C(/C)c1ccc2c(c1)C(Cc1ccccc1)C(NC(C)C)CC2.

What is the InChIKey of N-[(Z)-3-[8-benzyl-7-(propan-2-ylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]but-2-enyl]propane-1-sulfonamide?

The InChIKey is PHSMQZYTEFSWQV-QNGOZBTKSA-N. The full InChI is InChI=1S/C27H38N2O2S/c1-5-17-32(30,31)28-16-15-21(4)24-12-11-23-13-14-27(29-20(2)3)26(25(23)19-24)18-22-9-7-6-8-10-22/h6-12,15,19-20,26-29H,5,13-14,16-18H2,1-4H3/b21-15-.

What are the key properties of N-[(Z)-3-[8-benzyl-7-(propan-2-ylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]but-2-enyl]propane-1-sulfonamide?

N-[(Z)-3-[8-benzyl-7-(propan-2-ylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]but-2-enyl]propane-1-sulfonamide has a molecular weight of 454.68 g/mol, XLogP of 5.06, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-3-[8-benzyl-7-(propan-2-ylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]but-2-enyl]propane-1-sulfonamide is sourced from PubChem (CID 163867289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).