5-(4-fluorophenyl)sulfonyl-6-thiophen-2-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one

C23H19FN2O3S2 — CID 46367032

IUPAC5-(4-fluorophenyl)sulfonyl-6-thiophen-2-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
SMILESO=C1CCCC2=C1C(c1cccs1)N(S(=O)(=O)c1ccc(F)cc1)c1ccccc1N2
InChIInChI=1S/C23H19FN2O3S2/c24-15-10-12-16(13-11-15)31(28,29)26-19-7-2-1-5-17(19)25-18-6-3-8-20(27)22(18)23(26)21-9-4-14-30-21/h1-2,4-5,7,9-14,23,25H,3,6,8H2
InChIKeyTUUZZOZYCWQRHS-UHFFFAOYSA-N
MW454.55 g/mol
LogP5.26
Rot. Bonds3

About 5-(4-fluorophenyl)sulfonyl-6-thiophen-2-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one

5-(4-fluorophenyl)sulfonyl-6-thiophen-2-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one (PubChem CID 46367032) has the molecular formula C23H19FN2O3S2 and a molecular weight of 454.55 g/mol. Its IUPAC name is 5-(4-fluorophenyl)sulfonyl-6-thiophen-2-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name5-(4-fluorophenyl)sulfonyl-6-thiophen-2-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
PubChem CID46367032
Molecular FormulaC23H19FN2O3S2
Molecular Weight454.55 g/mol
Exact Mass454.08
IUPAC Name5-(4-fluorophenyl)sulfonyl-6-thiophen-2-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
SMILESO=C1CCCC2=C1C(c1cccs1)N(S(=O)(=O)c1ccc(F)cc1)c1ccccc1N2
InChIInChI=1S/C23H19FN2O3S2/c24-15-10-12-16(13-11-15)31(28,29)26-19-7-2-1-5-17(19)25-18-6-3-8-20(27)22(18)23(26)21-9-4-14-30-21/h1-2,4-5,7,9-14,23,25H,3,6,8H2
InChIKeyTUUZZOZYCWQRHS-UHFFFAOYSA-N
XLogP5.26
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.55
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorophenyl)sulfonyl-6-thiophen-2-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of 5-(4-fluorophenyl)sulfonyl-6-thiophen-2-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one (CID 46367032) is 5-(4-fluorophenyl)sulfonyl-6-thiophen-2-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for 5-(4-fluorophenyl)sulfonyl-6-thiophen-2-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for 5-(4-fluorophenyl)sulfonyl-6-thiophen-2-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one is O=C1CCCC2=C1C(c1cccs1)N(S(=O)(=O)c1ccc(F)cc1)c1ccccc1N2.
What is the InChIKey of 5-(4-fluorophenyl)sulfonyl-6-thiophen-2-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?
The InChIKey is TUUZZOZYCWQRHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN2O3S2/c24-15-10-12-16(13-11-15)31(28,29)26-19-7-2-1-5-17(19)25-18-6-3-8-20(27)22(18)23(26)21-9-4-14-30-21/h1-2,4-5,7,9-14,23,25H,3,6,8H2.
What are the key properties of 5-(4-fluorophenyl)sulfonyl-6-thiophen-2-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?
5-(4-fluorophenyl)sulfonyl-6-thiophen-2-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one has a molecular weight of 454.55 g/mol, XLogP of 5.26, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorophenyl)sulfonyl-6-thiophen-2-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 46367032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).