N-[2-[[(2S,4S)-4-(4-bromophenyl)-6-(piperidine-1-carbonyl)-3,4-dihydro-2H-pyran-2-yl]oxy]ethyl]-N-(2-hydroxyethyl)-4-methoxybenzenesulfonamide

C28H35BrN2O7S — CID 23789482

About N-[2-[[(2S,4S)-4-(4-bromophenyl)-6-(piperidine-1-carbonyl)-3,4-dihydro-2H-pyran-2-yl]oxy]ethyl]-N-(2-hydroxyethyl)-4-methoxybenzenesulfonamide

N-[2-[[(2S,4S)-4-(4-bromophenyl)-6-(piperidine-1-carbonyl)-3,4-dihydro-2H-pyran-2-yl]oxy]ethyl]-N-(2-hydroxyethyl)-4-methoxybenzenesulfonamide (PubChem CID 23789482) has the molecular formula C28H35BrN2O7S and a molecular weight of 623.57 g/mol. Its IUPAC name is N-[2-[[(2S,4S)-4-(4-bromophenyl)-6-(piperidine-1-carbonyl)-3,4-dihydro-2H-pyran-2-yl]oxy]ethyl]-N-(2-hydroxyethyl)-4-methoxybenzenesulfonamide.

Molecular Properties

• Compound Name: N-[2-[[(2S,4S)-4-(4-bromophenyl)-6-(piperidine-1-carbonyl)-3,4-dihydro-2H-pyran-2-yl]oxy]ethyl]-N-(2-hydroxyethyl)-4-methoxybenzenesulfonamide
• PubChem CID: 23789482
• Molecular Formula: C28H35BrN2O7S
• Molecular Weight: 623.57 g/mol
• Exact Mass: 622.13
• IUPAC Name: N-[2-[[(2S,4S)-4-(4-bromophenyl)-6-(piperidine-1-carbonyl)-3,4-dihydro-2H-pyran-2-yl]oxy]ethyl]-N-(2-hydroxyethyl)-4-methoxybenzenesulfonamide
• SMILES: COc1ccc(S(=O)(=O)N(CCO)CCO[C@@H]2C[C@H](c3ccc(Br)cc3)C=C(C(=O)N3CCCCC3)O2)cc1
• InChI: InChI=1S/C28H35BrN2O7S/c1-36-24-9-11-25(12-10-24)39(34,35)31(15-17-32)16-18-37-27-20-22(21-5-7-23(29)8-6-21)19-26(38-27)28(33)30-13-3-2-4-14-30/h5-12,19,22,27,32H,2-4,13-18,20H2,1H3/t22-,27+/m1/s1
• InChIKey: WGRXOCMPKFCUAE-AMGIVPHBSA-N
• XLogP: 3.88
• TPSA: 105.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	623.57
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[2-[[(2S,4S)-4-(4-bromophenyl)-6-(piperidine-1-carbonyl)-3,4-dihydro-2H-pyran-2-yl]oxy]ethyl]-N-(2-hydroxyethyl)-4-methoxybenzenesulfonamide?

The IUPAC name of N-[2-[[(2S,4S)-4-(4-bromophenyl)-6-(piperidine-1-carbonyl)-3,4-dihydro-2H-pyran-2-yl]oxy]ethyl]-N-(2-hydroxyethyl)-4-methoxybenzenesulfonamide (CID 23789482) is N-[2-[[(2S,4S)-4-(4-bromophenyl)-6-(piperidine-1-carbonyl)-3,4-dihydro-2H-pyran-2-yl]oxy]ethyl]-N-(2-hydroxyethyl)-4-methoxybenzenesulfonamide.

What is the SMILES notation for N-[2-[[(2S,4S)-4-(4-bromophenyl)-6-(piperidine-1-carbonyl)-3,4-dihydro-2H-pyran-2-yl]oxy]ethyl]-N-(2-hydroxyethyl)-4-methoxybenzenesulfonamide?

The canonical SMILES for N-[2-[[(2S,4S)-4-(4-bromophenyl)-6-(piperidine-1-carbonyl)-3,4-dihydro-2H-pyran-2-yl]oxy]ethyl]-N-(2-hydroxyethyl)-4-methoxybenzenesulfonamide is COc1ccc(S(=O)(=O)N(CCO)CCO[C@@H]2C[C@H](c3ccc(Br)cc3)C=C(C(=O)N3CCCCC3)O2)cc1.

What is the InChIKey of N-[2-[[(2S,4S)-4-(4-bromophenyl)-6-(piperidine-1-carbonyl)-3,4-dihydro-2H-pyran-2-yl]oxy]ethyl]-N-(2-hydroxyethyl)-4-methoxybenzenesulfonamide?

The InChIKey is WGRXOCMPKFCUAE-AMGIVPHBSA-N. The full InChI is InChI=1S/C28H35BrN2O7S/c1-36-24-9-11-25(12-10-24)39(34,35)31(15-17-32)16-18-37-27-20-22(21-5-7-23(29)8-6-21)19-26(38-27)28(33)30-13-3-2-4-14-30/h5-12,19,22,27,32H,2-4,13-18,20H2,1H3/t22-,27+/m1/s1.

What are the key properties of N-[2-[[(2S,4S)-4-(4-bromophenyl)-6-(piperidine-1-carbonyl)-3,4-dihydro-2H-pyran-2-yl]oxy]ethyl]-N-(2-hydroxyethyl)-4-methoxybenzenesulfonamide?

N-[2-[[(2S,4S)-4-(4-bromophenyl)-6-(piperidine-1-carbonyl)-3,4-dihydro-2H-pyran-2-yl]oxy]ethyl]-N-(2-hydroxyethyl)-4-methoxybenzenesulfonamide has a molecular weight of 623.57 g/mol, XLogP of 3.88, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[(2S,4S)-4-(4-bromophenyl)-6-(piperidine-1-carbonyl)-3,4-dihydro-2H-pyran-2-yl]oxy]ethyl]-N-(2-hydroxyethyl)-4-methoxybenzenesulfonamide is sourced from PubChem (CID 23789482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).