3-[2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-2-ium-2-yl]ethyl]-N-methyl-N-phenylbenzenesulfonamide

C25H22N7O2S+ — CID 123802354

IUPAC3-[2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-2-ium-2-yl]ethyl]-N-methyl-N-phenylbenzenesulfonamide
SMILESCN(c1ccccc1)S(=O)(=O)c1cccc(C(CC#N)[n+]2cc(-c3ncnc4[nH]ccc34)c[nH]2)c1
InChIInChI=1S/C25H21N7O2S/c1-31(20-7-3-2-4-8-20)35(33,34)21-9-5-6-18(14-21)23(10-12-26)32-16-19(15-30-32)24-22-11-13-27-25(22)29-17-28-24/h2-9,11,13-17,23H,10H2,1H3,(H,27,28,29)/p+1
InChIKeyLCTUMMPVIRYFSN-UHFFFAOYSA-O
MW484.57 g/mol
LogP3.57
Rot. Bonds7

About 3-[2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-2-ium-2-yl]ethyl]-N-methyl-N-phenylbenzenesulfonamide

3-[2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-2-ium-2-yl]ethyl]-N-methyl-N-phenylbenzenesulfonamide (PubChem CID 123802354) has the molecular formula C25H22N7O2S+ and a molecular weight of 484.57 g/mol. Its IUPAC name is 3-[2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-2-ium-2-yl]ethyl]-N-methyl-N-phenylbenzenesulfonamide.

Molecular Properties

Compound Name3-[2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-2-ium-2-yl]ethyl]-N-methyl-N-phenylbenzenesulfonamide
PubChem CID123802354
Molecular FormulaC25H22N7O2S+
Molecular Weight484.57 g/mol
Exact Mass484.16
IUPAC Name3-[2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-2-ium-2-yl]ethyl]-N-methyl-N-phenylbenzenesulfonamide
SMILESCN(c1ccccc1)S(=O)(=O)c1cccc(C(CC#N)[n+]2cc(-c3ncnc4[nH]ccc34)c[nH]2)c1
InChIInChI=1S/C25H21N7O2S/c1-31(20-7-3-2-4-8-20)35(33,34)21-9-5-6-18(14-21)23(10-12-26)32-16-19(15-30-32)24-22-11-13-27-25(22)29-17-28-24/h2-9,11,13-17,23H,10H2,1H3,(H,27,28,29)/p+1
InChIKeyLCTUMMPVIRYFSN-UHFFFAOYSA-O
XLogP3.57
TPSA122.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.57
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 3-[2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-2-ium-2-yl]ethyl]-N-methyl-N-phenylbenzenesulfonamide with MolForge

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Related Compounds

3-[2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]-N,N-dimethylbenzenesulfonamide;2,2,2-trifluoroacetic acid
CID 68909115
3-[2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]-N-[(1S)-1-phenylethyl]benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 68906587
3-[3-[(3-methoxyphenyl)methylsulfonyl]phenyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile
CID 57477932
3-[3-(5-methylhex-2-enylsulfonyl)phenyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile
CID 174581340
(3S)-3-(3-ethylsulfonylphenyl)-3-[2-methyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3H-pyrazol-1-yl]propanenitrile
CID 129312966
3-[(1S)-2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]benzonitrile
CID 57477780
3-[2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]-N-cyclohexylbenzenesulfonamide;2,2,2-trifluoroacetic acid
CID 66597638
3-[4-(benzenesulfonyl)-3-pyridinyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile
CID 118324900
1-[3-[2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]phenyl]sulfonyl-N,N-diethylpiperidine-3-carboxamide
CID 57477944
3-(3-phenoxyphenyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;2,2,2-trifluoroacetic acid
CID 66597647
N-benzyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)benzenesulfonamide
CID 117078224
N-methyl-N-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 110875032

Frequently Asked Questions

What is the IUPAC name of 3-[2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-2-ium-2-yl]ethyl]-N-methyl-N-phenylbenzenesulfonamide?
The IUPAC name of 3-[2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-2-ium-2-yl]ethyl]-N-methyl-N-phenylbenzenesulfonamide (CID 123802354) is 3-[2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-2-ium-2-yl]ethyl]-N-methyl-N-phenylbenzenesulfonamide.
What is the SMILES notation for 3-[2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-2-ium-2-yl]ethyl]-N-methyl-N-phenylbenzenesulfonamide?
The canonical SMILES for 3-[2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-2-ium-2-yl]ethyl]-N-methyl-N-phenylbenzenesulfonamide is CN(c1ccccc1)S(=O)(=O)c1cccc(C(CC#N)[n+]2cc(-c3ncnc4[nH]ccc34)c[nH]2)c1.
What is the InChIKey of 3-[2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-2-ium-2-yl]ethyl]-N-methyl-N-phenylbenzenesulfonamide?
The InChIKey is LCTUMMPVIRYFSN-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H21N7O2S/c1-31(20-7-3-2-4-8-20)35(33,34)21-9-5-6-18(14-21)23(10-12-26)32-16-19(15-30-32)24-22-11-13-27-25(22)29-17-28-24/h2-9,11,13-17,23H,10H2,1H3,(H,27,28,29)/p+1.
What are the key properties of 3-[2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-2-ium-2-yl]ethyl]-N-methyl-N-phenylbenzenesulfonamide?
3-[2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-2-ium-2-yl]ethyl]-N-methyl-N-phenylbenzenesulfonamide has a molecular weight of 484.57 g/mol, XLogP of 3.57, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-2-ium-2-yl]ethyl]-N-methyl-N-phenylbenzenesulfonamide is sourced from PubChem (CID 123802354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).