4-[1-[(1S)-5-[2-amino-3-(2-cyanopyrrolidin-1-yl)-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]benzenesulfonamide

C21H28N6O4S — CID 70321117

IUPAC4-[1-[(1S)-5-[2-amino-3-(2-cyanopyrrolidin-1-yl)-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]benzenesulfonamide
SMILESCC(c1ccc(S(N)(=O)=O)cc1)N1C(=O)C2C[C@H]1CN2CC(N)C(=O)N1CCCC1C#N
InChIInChI=1S/C21H28N6O4S/c1-13(14-4-6-17(7-5-14)32(24,30)31)27-16-9-19(21(27)29)25(11-16)12-18(23)20(28)26-8-2-3-15(26)10-22/h4-7,13,15-16,18-19H,2-3,8-9,11-12,23H2,1H3,(H2,24,30,31)/t13?,15?,16-,18?,19?/m0/s1
InChIKeyYAKNBKGAYNYZFN-IIAQBDNHSA-N
MW460.56 g/mol
LogP-0.48
Rot. Bonds6

About 4-[1-[(1S)-5-[2-amino-3-(2-cyanopyrrolidin-1-yl)-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]benzenesulfonamide

4-[1-[(1S)-5-[2-amino-3-(2-cyanopyrrolidin-1-yl)-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]benzenesulfonamide (PubChem CID 70321117) has the molecular formula C21H28N6O4S and a molecular weight of 460.56 g/mol. Its IUPAC name is 4-[1-[(1S)-5-[2-amino-3-(2-cyanopyrrolidin-1-yl)-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[1-[(1S)-5-[2-amino-3-(2-cyanopyrrolidin-1-yl)-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]benzenesulfonamide
PubChem CID70321117
Molecular FormulaC21H28N6O4S
Molecular Weight460.56 g/mol
Exact Mass460.19
IUPAC Name4-[1-[(1S)-5-[2-amino-3-(2-cyanopyrrolidin-1-yl)-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]benzenesulfonamide
SMILESCC(c1ccc(S(N)(=O)=O)cc1)N1C(=O)C2C[C@H]1CN2CC(N)C(=O)N1CCCC1C#N
InChIInChI=1S/C21H28N6O4S/c1-13(14-4-6-17(7-5-14)32(24,30)31)27-16-9-19(21(27)29)25(11-16)12-18(23)20(28)26-8-2-3-15(26)10-22/h4-7,13,15-16,18-19H,2-3,8-9,11-12,23H2,1H3,(H2,24,30,31)/t13?,15?,16-,18?,19?/m0/s1
InChIKeyYAKNBKGAYNYZFN-IIAQBDNHSA-N
XLogP-0.48
TPSA153.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.56
LogP ≤ 5-0.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[1-[(1S)-5-[2-amino-3-(2-cyanopyrrolidin-1-yl)-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]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-[1-[(1S)-5-[2-amino-3-(2-cyanopyrrolidin-1-yl)-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]benzenesulfonamide?
The IUPAC name of 4-[1-[(1S)-5-[2-amino-3-(2-cyanopyrrolidin-1-yl)-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]benzenesulfonamide (CID 70321117) is 4-[1-[(1S)-5-[2-amino-3-(2-cyanopyrrolidin-1-yl)-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]benzenesulfonamide.
What is the SMILES notation for 4-[1-[(1S)-5-[2-amino-3-(2-cyanopyrrolidin-1-yl)-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]benzenesulfonamide?
The canonical SMILES for 4-[1-[(1S)-5-[2-amino-3-(2-cyanopyrrolidin-1-yl)-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]benzenesulfonamide is CC(c1ccc(S(N)(=O)=O)cc1)N1C(=O)C2C[C@H]1CN2CC(N)C(=O)N1CCCC1C#N.
What is the InChIKey of 4-[1-[(1S)-5-[2-amino-3-(2-cyanopyrrolidin-1-yl)-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]benzenesulfonamide?
The InChIKey is YAKNBKGAYNYZFN-IIAQBDNHSA-N. The full InChI is InChI=1S/C21H28N6O4S/c1-13(14-4-6-17(7-5-14)32(24,30)31)27-16-9-19(21(27)29)25(11-16)12-18(23)20(28)26-8-2-3-15(26)10-22/h4-7,13,15-16,18-19H,2-3,8-9,11-12,23H2,1H3,(H2,24,30,31)/t13?,15?,16-,18?,19?/m0/s1.
What are the key properties of 4-[1-[(1S)-5-[2-amino-3-(2-cyanopyrrolidin-1-yl)-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]benzenesulfonamide?
4-[1-[(1S)-5-[2-amino-3-(2-cyanopyrrolidin-1-yl)-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]benzenesulfonamide has a molecular weight of 460.56 g/mol, XLogP of -0.48, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(1S)-5-[2-amino-3-(2-cyanopyrrolidin-1-yl)-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]benzenesulfonamide is sourced from PubChem (CID 70321117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).