3-[[4-(7-oxo-6-azabicyclo[3.2.1]octan-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzenesulfonamide

C19H20N6O3S — CID 25159023

IUPAC3-[[4-(7-oxo-6-azabicyclo[3.2.1]octan-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzenesulfonamide
SMILESNS(=O)(=O)c1cccc(Nc2nc(N3C(=O)C4CCCC3C4)c3cc[nH]c3n2)c1
InChIInChI=1S/C19H20N6O3S/c20-29(27,28)14-6-2-4-12(10-14)22-19-23-16-15(7-8-21-16)17(24-19)25-13-5-1-3-11(9-13)18(25)26/h2,4,6-8,10-11,13H,1,3,5,9H2,(H2,20,27,28)(H2,21,22,23,24)
InChIKeyVABSUNFRPBNTND-UHFFFAOYSA-N
MW412.48 g/mol
LogP2.25
Rot. Bonds4

About 3-[[4-(7-oxo-6-azabicyclo[3.2.1]octan-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzenesulfonamide

3-[[4-(7-oxo-6-azabicyclo[3.2.1]octan-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzenesulfonamide (PubChem CID 25159023) has the molecular formula C19H20N6O3S and a molecular weight of 412.48 g/mol. Its IUPAC name is 3-[[4-(7-oxo-6-azabicyclo[3.2.1]octan-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzenesulfonamide.

Molecular Properties

Compound Name3-[[4-(7-oxo-6-azabicyclo[3.2.1]octan-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzenesulfonamide
PubChem CID25159023
Molecular FormulaC19H20N6O3S
Molecular Weight412.48 g/mol
Exact Mass412.13
IUPAC Name3-[[4-(7-oxo-6-azabicyclo[3.2.1]octan-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzenesulfonamide
SMILESNS(=O)(=O)c1cccc(Nc2nc(N3C(=O)C4CCCC3C4)c3cc[nH]c3n2)c1
InChIInChI=1S/C19H20N6O3S/c20-29(27,28)14-6-2-4-12(10-14)22-19-23-16-15(7-8-21-16)17(24-19)25-13-5-1-3-11(9-13)18(25)26/h2,4,6-8,10-11,13H,1,3,5,9H2,(H2,20,27,28)(H2,21,22,23,24)
InChIKeyVABSUNFRPBNTND-UHFFFAOYSA-N
XLogP2.25
TPSA134.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.48
LogP ≤ 52.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 3-[[4-(7-oxo-6-azabicyclo[3.2.1]octan-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzenesulfonamide with MolForge

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Related Compounds

N-[2-[(4-fluorophenyl)sulfonylamino]ethyl]-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]propanamide
CID 155553628
N-[2-(benzenesulfonamido)ethyl]-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]propanamide
CID 155559093
(S)-4-((6'-(fluoromethyl)-8'-oxo-7',8'-dihydro-6'H-spiro[cyclohexane-1,9'-pyrazino[1'2':1,5]pyrrolo[2,3-d]pyrimidin]-2'-yl)amino)benzenesulfonamide
CID 162360272
[(3S)-3-methyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]-phenyl-methanone
CID 24749372
[(3R)-3-methyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]-phenyl-methanone
CID 24749483
N-[2-[(3-nitrophenyl)sulfonylamino]ethyl]-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]propanamide
CID 155550304
N-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]propanamide
CID 155559170
2-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-N-[(3S)-2-oxopyrrolidin-3-yl]benzenesulfonamide
CID 90312617
US11524968, Example 192
CID 138560659
US11524968, Example 13
CID 138560782
US11524968, Example 25
CID 138561002
US11524968, Example 163
CID 138561034

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(7-oxo-6-azabicyclo[3.2.1]octan-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzenesulfonamide?
The IUPAC name of 3-[[4-(7-oxo-6-azabicyclo[3.2.1]octan-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzenesulfonamide (CID 25159023) is 3-[[4-(7-oxo-6-azabicyclo[3.2.1]octan-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzenesulfonamide.
What is the SMILES notation for 3-[[4-(7-oxo-6-azabicyclo[3.2.1]octan-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzenesulfonamide?
The canonical SMILES for 3-[[4-(7-oxo-6-azabicyclo[3.2.1]octan-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzenesulfonamide is NS(=O)(=O)c1cccc(Nc2nc(N3C(=O)C4CCCC3C4)c3cc[nH]c3n2)c1.
What is the InChIKey of 3-[[4-(7-oxo-6-azabicyclo[3.2.1]octan-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzenesulfonamide?
The InChIKey is VABSUNFRPBNTND-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N6O3S/c20-29(27,28)14-6-2-4-12(10-14)22-19-23-16-15(7-8-21-16)17(24-19)25-13-5-1-3-11(9-13)18(25)26/h2,4,6-8,10-11,13H,1,3,5,9H2,(H2,20,27,28)(H2,21,22,23,24).
What are the key properties of 3-[[4-(7-oxo-6-azabicyclo[3.2.1]octan-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzenesulfonamide?
3-[[4-(7-oxo-6-azabicyclo[3.2.1]octan-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzenesulfonamide has a molecular weight of 412.48 g/mol, XLogP of 2.25, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(7-oxo-6-azabicyclo[3.2.1]octan-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzenesulfonamide is sourced from PubChem (CID 25159023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).