[2-bromo-4-[naphthalen-2-ylsulfonyl(phenoxycarbonyl)amino]phenyl] phenyl carbonate

C30H20BrNO7S — CID 3289884

IUPAC[2-bromo-4-[naphthalen-2-ylsulfonyl(phenoxycarbonyl)amino]phenyl] phenyl carbonate
SMILESO=C(Oc1ccccc1)Oc1ccc(N(C(=O)Oc2ccccc2)S(=O)(=O)c2ccc3ccccc3c2)cc1Br
InChIInChI=1S/C30H20BrNO7S/c31-27-20-23(16-18-28(27)39-30(34)38-25-13-5-2-6-14-25)32(29(33)37-24-11-3-1-4-12-24)40(35,36)26-17-15-21-9-7-8-10-22(21)19-26/h1-20H
InChIKeyWRJVBXDSMGJYNJ-UHFFFAOYSA-N
MW618.46 g/mol
LogP7.57
Rot. Bonds6

About [2-bromo-4-[naphthalen-2-ylsulfonyl(phenoxycarbonyl)amino]phenyl] phenyl carbonate

[2-bromo-4-[naphthalen-2-ylsulfonyl(phenoxycarbonyl)amino]phenyl] phenyl carbonate (PubChem CID 3289884) has the molecular formula C30H20BrNO7S and a molecular weight of 618.46 g/mol. Its IUPAC name is [2-bromo-4-[naphthalen-2-ylsulfonyl(phenoxycarbonyl)amino]phenyl] phenyl carbonate.

Molecular Properties

Compound Name[2-bromo-4-[naphthalen-2-ylsulfonyl(phenoxycarbonyl)amino]phenyl] phenyl carbonate
PubChem CID3289884
Molecular FormulaC30H20BrNO7S
Molecular Weight618.46 g/mol
Exact Mass617.01
IUPAC Name[2-bromo-4-[naphthalen-2-ylsulfonyl(phenoxycarbonyl)amino]phenyl] phenyl carbonate
SMILESO=C(Oc1ccccc1)Oc1ccc(N(C(=O)Oc2ccccc2)S(=O)(=O)c2ccc3ccccc3c2)cc1Br
InChIInChI=1S/C30H20BrNO7S/c31-27-20-23(16-18-28(27)39-30(34)38-25-13-5-2-6-14-25)32(29(33)37-24-11-3-1-4-12-24)40(35,36)26-17-15-21-9-7-8-10-22(21)19-26/h1-20H
InChIKeyWRJVBXDSMGJYNJ-UHFFFAOYSA-N
XLogP7.57
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.46
LogP ≤ 57.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [2-bromo-4-[naphthalen-2-ylsulfonyl(phenoxycarbonyl)amino]phenyl] phenyl carbonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-bromo-4-[naphthalen-2-ylsulfonyl(phenoxycarbonyl)amino]phenyl] phenyl carbonate?
The IUPAC name of [2-bromo-4-[naphthalen-2-ylsulfonyl(phenoxycarbonyl)amino]phenyl] phenyl carbonate (CID 3289884) is [2-bromo-4-[naphthalen-2-ylsulfonyl(phenoxycarbonyl)amino]phenyl] phenyl carbonate.
What is the SMILES notation for [2-bromo-4-[naphthalen-2-ylsulfonyl(phenoxycarbonyl)amino]phenyl] phenyl carbonate?
The canonical SMILES for [2-bromo-4-[naphthalen-2-ylsulfonyl(phenoxycarbonyl)amino]phenyl] phenyl carbonate is O=C(Oc1ccccc1)Oc1ccc(N(C(=O)Oc2ccccc2)S(=O)(=O)c2ccc3ccccc3c2)cc1Br.
What is the InChIKey of [2-bromo-4-[naphthalen-2-ylsulfonyl(phenoxycarbonyl)amino]phenyl] phenyl carbonate?
The InChIKey is WRJVBXDSMGJYNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H20BrNO7S/c31-27-20-23(16-18-28(27)39-30(34)38-25-13-5-2-6-14-25)32(29(33)37-24-11-3-1-4-12-24)40(35,36)26-17-15-21-9-7-8-10-22(21)19-26/h1-20H.
What are the key properties of [2-bromo-4-[naphthalen-2-ylsulfonyl(phenoxycarbonyl)amino]phenyl] phenyl carbonate?
[2-bromo-4-[naphthalen-2-ylsulfonyl(phenoxycarbonyl)amino]phenyl] phenyl carbonate has a molecular weight of 618.46 g/mol, XLogP of 7.57, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-bromo-4-[naphthalen-2-ylsulfonyl(phenoxycarbonyl)amino]phenyl] phenyl carbonate is sourced from PubChem (CID 3289884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).