4-[2-amino-3-[2-(4-fluorophenyl)ethylamino]-5-oxopyrrolo[2,3-b][1,4]benzodiazepin-1-yl]benzenesulfonamide

C25H21FN6O3S — CID 25035253

IUPAC4-[2-amino-3-[2-(4-fluorophenyl)ethylamino]-5-oxopyrrolo[2,3-b][1,4]benzodiazepin-1-yl]benzenesulfonamide
SMILESNc1c(NCCc2ccc(F)cc2)c2nc(=O)c3ccccc3nc2n1-c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C25H21FN6O3S/c26-16-7-5-15(6-8-16)13-14-29-21-22-24(30-20-4-2-1-3-19(20)25(33)31-22)32(23(21)27)17-9-11-18(12-10-17)36(28,34)35/h1-12,29H,13-14,27H2,(H2,28,34,35)
InChIKeySQTOTWPOZMZRCF-UHFFFAOYSA-N
MW504.55 g/mol
LogP2.96
Rot. Bonds6

About 4-[2-amino-3-[2-(4-fluorophenyl)ethylamino]-5-oxopyrrolo[2,3-b][1,4]benzodiazepin-1-yl]benzenesulfonamide

4-[2-amino-3-[2-(4-fluorophenyl)ethylamino]-5-oxopyrrolo[2,3-b][1,4]benzodiazepin-1-yl]benzenesulfonamide (PubChem CID 25035253) has the molecular formula C25H21FN6O3S and a molecular weight of 504.55 g/mol. Its IUPAC name is 4-[2-amino-3-[2-(4-fluorophenyl)ethylamino]-5-oxopyrrolo[2,3-b][1,4]benzodiazepin-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[2-amino-3-[2-(4-fluorophenyl)ethylamino]-5-oxopyrrolo[2,3-b][1,4]benzodiazepin-1-yl]benzenesulfonamide
PubChem CID25035253
Molecular FormulaC25H21FN6O3S
Molecular Weight504.55 g/mol
Exact Mass504.14
IUPAC Name4-[2-amino-3-[2-(4-fluorophenyl)ethylamino]-5-oxopyrrolo[2,3-b][1,4]benzodiazepin-1-yl]benzenesulfonamide
SMILESNc1c(NCCc2ccc(F)cc2)c2nc(=O)c3ccccc3nc2n1-c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C25H21FN6O3S/c26-16-7-5-15(6-8-16)13-14-29-21-22-24(30-20-4-2-1-3-19(20)25(33)31-22)32(23(21)27)17-9-11-18(12-10-17)36(28,34)35/h1-12,29H,13-14,27H2,(H2,28,34,35)
InChIKeySQTOTWPOZMZRCF-UHFFFAOYSA-N
XLogP2.96
TPSA145.99 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.55
LogP ≤ 52.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 4-[2-amino-3-[2-(4-fluorophenyl)ethylamino]-5-oxopyrrolo[2,3-b][1,4]benzodiazepin-1-yl]benzenesulfonamide 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 4-[2-amino-3-[2-(4-fluorophenyl)ethylamino]-5-oxopyrrolo[2,3-b][1,4]benzodiazepin-1-yl]benzenesulfonamide?
The IUPAC name of 4-[2-amino-3-[2-(4-fluorophenyl)ethylamino]-5-oxopyrrolo[2,3-b][1,4]benzodiazepin-1-yl]benzenesulfonamide (CID 25035253) is 4-[2-amino-3-[2-(4-fluorophenyl)ethylamino]-5-oxopyrrolo[2,3-b][1,4]benzodiazepin-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-[2-amino-3-[2-(4-fluorophenyl)ethylamino]-5-oxopyrrolo[2,3-b][1,4]benzodiazepin-1-yl]benzenesulfonamide?
The canonical SMILES for 4-[2-amino-3-[2-(4-fluorophenyl)ethylamino]-5-oxopyrrolo[2,3-b][1,4]benzodiazepin-1-yl]benzenesulfonamide is Nc1c(NCCc2ccc(F)cc2)c2nc(=O)c3ccccc3nc2n1-c1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of 4-[2-amino-3-[2-(4-fluorophenyl)ethylamino]-5-oxopyrrolo[2,3-b][1,4]benzodiazepin-1-yl]benzenesulfonamide?
The InChIKey is SQTOTWPOZMZRCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN6O3S/c26-16-7-5-15(6-8-16)13-14-29-21-22-24(30-20-4-2-1-3-19(20)25(33)31-22)32(23(21)27)17-9-11-18(12-10-17)36(28,34)35/h1-12,29H,13-14,27H2,(H2,28,34,35).
What are the key properties of 4-[2-amino-3-[2-(4-fluorophenyl)ethylamino]-5-oxopyrrolo[2,3-b][1,4]benzodiazepin-1-yl]benzenesulfonamide?
4-[2-amino-3-[2-(4-fluorophenyl)ethylamino]-5-oxopyrrolo[2,3-b][1,4]benzodiazepin-1-yl]benzenesulfonamide has a molecular weight of 504.55 g/mol, XLogP of 2.96, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-amino-3-[2-(4-fluorophenyl)ethylamino]-5-oxopyrrolo[2,3-b][1,4]benzodiazepin-1-yl]benzenesulfonamide is sourced from PubChem (CID 25035253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).