N-(3-chloro-4-fluorophenyl)-3-[(3S,6R)-3,6-dihydroxyazepan-1-yl]sulfonyl-4-fluorobenzamide;dibenzyl [(3S,6R)-1-[5-[(3-chloro-4-fluorophenyl)carbamoyl]-2-fluorophenyl]sulfonyl-6-hydroxyazepan-3-yl] phosphate

C52H51Cl2F4N4O13PS2 — CID 161484375

About N-(3-chloro-4-fluorophenyl)-3-[(3S,6R)-3,6-dihydroxyazepan-1-yl]sulfonyl-4-fluorobenzamide;dibenzyl [(3S,6R)-1-[5-[(3-chloro-4-fluorophenyl)carbamoyl]-2-fluorophenyl]sulfonyl-6-hydroxyazepan-3-yl] phosphate

N-(3-chloro-4-fluorophenyl)-3-[(3S,6R)-3,6-dihydroxyazepan-1-yl]sulfonyl-4-fluorobenzamide;dibenzyl [(3S,6R)-1-[5-[(3-chloro-4-fluorophenyl)carbamoyl]-2-fluorophenyl]sulfonyl-6-hydroxyazepan-3-yl] phosphate (PubChem CID 161484375) has the molecular formula C52H51Cl2F4N4O13PS2 and a molecular weight of 1182.00 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-3-[(3S,6R)-3,6-dihydroxyazepan-1-yl]sulfonyl-4-fluorobenzamide;dibenzyl [(3S,6R)-1-[5-[(3-chloro-4-fluorophenyl)carbamoyl]-2-fluorophenyl]sulfonyl-6-hydroxyazepan-3-yl] phosphate.

Molecular Properties

• Compound Name: N-(3-chloro-4-fluorophenyl)-3-[(3S,6R)-3,6-dihydroxyazepan-1-yl]sulfonyl-4-fluorobenzamide;dibenzyl [(3S,6R)-1-[5-[(3-chloro-4-fluorophenyl)carbamoyl]-2-fluorophenyl]sulfonyl-6-hydroxyazepan-3-yl] phosphate
• PubChem CID: 161484375
• Molecular Formula: C52H51Cl2F4N4O13PS2
• Molecular Weight: 1182.00 g/mol
• Exact Mass: 1180.19
• IUPAC Name: N-(3-chloro-4-fluorophenyl)-3-[(3S,6R)-3,6-dihydroxyazepan-1-yl]sulfonyl-4-fluorobenzamide;dibenzyl [(3S,6R)-1-[5-[(3-chloro-4-fluorophenyl)carbamoyl]-2-fluorophenyl]sulfonyl-6-hydroxyazepan-3-yl] phosphate
• SMILES: O=C(Nc1ccc(F)c(Cl)c1)c1ccc(F)c(S(=O)(=O)N2C[C@H](O)CC[C@H](O)C2)c1.O=C(Nc1ccc(F)c(Cl)c1)c1ccc(F)c(S(=O)(=O)N2C[C@H](O)CC[C@H](OP(=O)(OCc3ccccc3)OCc3ccccc3)C2)c1
• InChI: InChI=1S/C33H32ClF2N2O8PS.C19H19ClF2N2O5S/c34-29-18-26(12-16-30(29)35)37-33(40)25-11-15-31(36)32(17-25)48(42,43)38-19-27(39)13-14-28(20-38)46-47(41,44-21-23-7-3-1-4-8-23)45-22-24-9-5-2-6-10-24;20-15-8-12(2-6-16(15)21)23-19(27)11-1-5-17(22)18(7-11)30(28,29)24-9-13(25)3-4-14(26)10-24/h1-12,15-18,27-28,39H,13-14,19-22H2,(H,37,40);1-2,5-8,13-14,25-26H,3-4,9-10H2,(H,23,27)/t27-,28+;13-,14+/m1./s1
• InChIKey: WETZNZIJAGCCFT-QZMIWKOBSA-N
• XLogP: 9.32
• TPSA: 238.41 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1182.00
LogP ≤ 5	9.32
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-3-[(3S,6R)-3,6-dihydroxyazepan-1-yl]sulfonyl-4-fluorobenzamide;dibenzyl [(3S,6R)-1-[5-[(3-chloro-4-fluorophenyl)carbamoyl]-2-fluorophenyl]sulfonyl-6-hydroxyazepan-3-yl] phosphate?

The IUPAC name of N-(3-chloro-4-fluorophenyl)-3-[(3S,6R)-3,6-dihydroxyazepan-1-yl]sulfonyl-4-fluorobenzamide;dibenzyl [(3S,6R)-1-[5-[(3-chloro-4-fluorophenyl)carbamoyl]-2-fluorophenyl]sulfonyl-6-hydroxyazepan-3-yl] phosphate (CID 161484375) is N-(3-chloro-4-fluorophenyl)-3-[(3S,6R)-3,6-dihydroxyazepan-1-yl]sulfonyl-4-fluorobenzamide;dibenzyl [(3S,6R)-1-[5-[(3-chloro-4-fluorophenyl)carbamoyl]-2-fluorophenyl]sulfonyl-6-hydroxyazepan-3-yl] phosphate.

What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-3-[(3S,6R)-3,6-dihydroxyazepan-1-yl]sulfonyl-4-fluorobenzamide;dibenzyl [(3S,6R)-1-[5-[(3-chloro-4-fluorophenyl)carbamoyl]-2-fluorophenyl]sulfonyl-6-hydroxyazepan-3-yl] phosphate?

The canonical SMILES for N-(3-chloro-4-fluorophenyl)-3-[(3S,6R)-3,6-dihydroxyazepan-1-yl]sulfonyl-4-fluorobenzamide;dibenzyl [(3S,6R)-1-[5-[(3-chloro-4-fluorophenyl)carbamoyl]-2-fluorophenyl]sulfonyl-6-hydroxyazepan-3-yl] phosphate is O=C(Nc1ccc(F)c(Cl)c1)c1ccc(F)c(S(=O)(=O)N2C[C@H](O)CC[C@H](O)C2)c1.O=C(Nc1ccc(F)c(Cl)c1)c1ccc(F)c(S(=O)(=O)N2C[C@H](O)CC[C@H](OP(=O)(OCc3ccccc3)OCc3ccccc3)C2)c1.

What is the InChIKey of N-(3-chloro-4-fluorophenyl)-3-[(3S,6R)-3,6-dihydroxyazepan-1-yl]sulfonyl-4-fluorobenzamide;dibenzyl [(3S,6R)-1-[5-[(3-chloro-4-fluorophenyl)carbamoyl]-2-fluorophenyl]sulfonyl-6-hydroxyazepan-3-yl] phosphate?

The InChIKey is WETZNZIJAGCCFT-QZMIWKOBSA-N. The full InChI is InChI=1S/C33H32ClF2N2O8PS.C19H19ClF2N2O5S/c34-29-18-26(12-16-30(29)35)37-33(40)25-11-15-31(36)32(17-25)48(42,43)38-19-27(39)13-14-28(20-38)46-47(41,44-21-23-7-3-1-4-8-23)45-22-24-9-5-2-6-10-24;20-15-8-12(2-6-16(15)21)23-19(27)11-1-5-17(22)18(7-11)30(28,29)24-9-13(25)3-4-14(26)10-24/h1-12,15-18,27-28,39H,13-14,19-22H2,(H,37,40);1-2,5-8,13-14,25-26H,3-4,9-10H2,(H,23,27)/t27-,28+;13-,14+/m1./s1.

What are the key properties of N-(3-chloro-4-fluorophenyl)-3-[(3S,6R)-3,6-dihydroxyazepan-1-yl]sulfonyl-4-fluorobenzamide;dibenzyl [(3S,6R)-1-[5-[(3-chloro-4-fluorophenyl)carbamoyl]-2-fluorophenyl]sulfonyl-6-hydroxyazepan-3-yl] phosphate?

N-(3-chloro-4-fluorophenyl)-3-[(3S,6R)-3,6-dihydroxyazepan-1-yl]sulfonyl-4-fluorobenzamide;dibenzyl [(3S,6R)-1-[5-[(3-chloro-4-fluorophenyl)carbamoyl]-2-fluorophenyl]sulfonyl-6-hydroxyazepan-3-yl] phosphate has a molecular weight of 1182.00 g/mol, XLogP of 9.32, 16 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-chloro-4-fluorophenyl)-3-[(3S,6R)-3,6-dihydroxyazepan-1-yl]sulfonyl-4-fluorobenzamide;dibenzyl [(3S,6R)-1-[5-[(3-chloro-4-fluorophenyl)carbamoyl]-2-fluorophenyl]sulfonyl-6-hydroxyazepan-3-yl] phosphate is sourced from PubChem (CID 161484375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).