benzenesulfonic acid;1-(2-fluorophenyl)-3-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)urea

C28H23FN4O5S — CID 23652481

IUPACbenzenesulfonic acid;1-(2-fluorophenyl)-3-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)urea
SMILESO=C(Nc1ccccc1F)NC1N=C(c2ccccc2)c2ccccc2NC1=O.O=S(=O)(O)c1ccccc1
InChIInChI=1S/C22H17FN4O2.C6H6O3S/c23-16-11-5-7-13-18(16)25-22(29)27-20-21(28)24-17-12-6-4-10-15(17)19(26-20)14-8-2-1-3-9-14;7-10(8,9)6-4-2-1-3-5-6/h1-13,20H,(H,24,28)(H2,25,27,29);1-5H,(H,7,8,9)
InChIKeyGPMMHUHNHFLUPP-UHFFFAOYSA-N
MW546.58 g/mol
LogP4.70
Rot. Bonds4

About benzenesulfonic acid;1-(2-fluorophenyl)-3-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)urea

benzenesulfonic acid;1-(2-fluorophenyl)-3-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)urea (PubChem CID 23652481) has the molecular formula C28H23FN4O5S and a molecular weight of 546.58 g/mol. Its IUPAC name is benzenesulfonic acid;1-(2-fluorophenyl)-3-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)urea.

Molecular Properties

Compound Namebenzenesulfonic acid;1-(2-fluorophenyl)-3-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)urea
PubChem CID23652481
Molecular FormulaC28H23FN4O5S
Molecular Weight546.58 g/mol
Exact Mass546.14
IUPAC Namebenzenesulfonic acid;1-(2-fluorophenyl)-3-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)urea
SMILESO=C(Nc1ccccc1F)NC1N=C(c2ccccc2)c2ccccc2NC1=O.O=S(=O)(O)c1ccccc1
InChIInChI=1S/C22H17FN4O2.C6H6O3S/c23-16-11-5-7-13-18(16)25-22(29)27-20-21(28)24-17-12-6-4-10-15(17)19(26-20)14-8-2-1-3-9-14;7-10(8,9)6-4-2-1-3-5-6/h1-13,20H,(H,24,28)(H2,25,27,29);1-5H,(H,7,8,9)
InChIKeyGPMMHUHNHFLUPP-UHFFFAOYSA-N
XLogP4.70
TPSA136.96 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.58
LogP ≤ 54.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzenesulfonic acid;1-(2-fluorophenyl)-3-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)urea?
The IUPAC name of benzenesulfonic acid;1-(2-fluorophenyl)-3-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)urea (CID 23652481) is benzenesulfonic acid;1-(2-fluorophenyl)-3-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)urea.
What is the SMILES notation for benzenesulfonic acid;1-(2-fluorophenyl)-3-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)urea?
The canonical SMILES for benzenesulfonic acid;1-(2-fluorophenyl)-3-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)urea is O=C(Nc1ccccc1F)NC1N=C(c2ccccc2)c2ccccc2NC1=O.O=S(=O)(O)c1ccccc1.
What is the InChIKey of benzenesulfonic acid;1-(2-fluorophenyl)-3-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)urea?
The InChIKey is GPMMHUHNHFLUPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17FN4O2.C6H6O3S/c23-16-11-5-7-13-18(16)25-22(29)27-20-21(28)24-17-12-6-4-10-15(17)19(26-20)14-8-2-1-3-9-14;7-10(8,9)6-4-2-1-3-5-6/h1-13,20H,(H,24,28)(H2,25,27,29);1-5H,(H,7,8,9).
What are the key properties of benzenesulfonic acid;1-(2-fluorophenyl)-3-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)urea?
benzenesulfonic acid;1-(2-fluorophenyl)-3-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)urea has a molecular weight of 546.58 g/mol, XLogP of 4.70, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzenesulfonic acid;1-(2-fluorophenyl)-3-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)urea is sourced from PubChem (CID 23652481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).