4-tert-butyl-N-[(3S)-1-(6-cyanopyridazin-3-yl)pyrrolidin-3-yl]benzenesulfonamide

C19H23N5O2S — CID 139547891

IUPAC4-tert-butyl-N-[(3S)-1-(6-cyanopyridazin-3-yl)pyrrolidin-3-yl]benzenesulfonamide
SMILESCC(C)(C)c1ccc(S(=O)(=O)N[C@H]2CCN(c3ccc(C#N)nn3)C2)cc1
InChIInChI=1S/C19H23N5O2S/c1-19(2,3)14-4-7-17(8-5-14)27(25,26)23-16-10-11-24(13-16)18-9-6-15(12-20)21-22-18/h4-9,16,23H,10-11,13H2,1-3H3/t16-/m0/s1
InChIKeyZSRWCUDEDWFKEJ-INIZCTEOSA-N
MW385.49 g/mol
LogP2.20
Rot. Bonds4

About 4-tert-butyl-N-[(3S)-1-(6-cyanopyridazin-3-yl)pyrrolidin-3-yl]benzenesulfonamide

4-tert-butyl-N-[(3S)-1-(6-cyanopyridazin-3-yl)pyrrolidin-3-yl]benzenesulfonamide (PubChem CID 139547891) has the molecular formula C19H23N5O2S and a molecular weight of 385.49 g/mol. Its IUPAC name is 4-tert-butyl-N-[(3S)-1-(6-cyanopyridazin-3-yl)pyrrolidin-3-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-tert-butyl-N-[(3S)-1-(6-cyanopyridazin-3-yl)pyrrolidin-3-yl]benzenesulfonamide
PubChem CID139547891
Molecular FormulaC19H23N5O2S
Molecular Weight385.49 g/mol
Exact Mass385.16
IUPAC Name4-tert-butyl-N-[(3S)-1-(6-cyanopyridazin-3-yl)pyrrolidin-3-yl]benzenesulfonamide
SMILESCC(C)(C)c1ccc(S(=O)(=O)N[C@H]2CCN(c3ccc(C#N)nn3)C2)cc1
InChIInChI=1S/C19H23N5O2S/c1-19(2,3)14-4-7-17(8-5-14)27(25,26)23-16-10-11-24(13-16)18-9-6-15(12-20)21-22-18/h4-9,16,23H,10-11,13H2,1-3H3/t16-/m0/s1
InChIKeyZSRWCUDEDWFKEJ-INIZCTEOSA-N
XLogP2.20
TPSA98.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-(6-cyanopyridazin-3-yl)piperidin-4-yl]benzenesulfonamide
CID 133434346
6-[4-(methylamino)piperidin-1-yl]pyridazine-3-carbonitrile;hydrochloride
CID 121283820
1-(4-tert-butylphenyl)-N-[(3R)-1-(6-methylpyridazin-3-yl)pyrrolidin-3-yl]methanesulfonamide
CID 159350919
6-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]pyridazine-3-carbonitrile
CID 145425808
N-[1-(6-tert-butylpyridazin-3-yl)piperidin-4-yl]methanesulfonamide
CID 165434698
4-tert-butyl-N-[1-(2-cyanoacetyl)piperidin-4-yl]benzenesulfonamide
CID 108563235
N-[(3S)-1-(6-cyanopyridazin-3-yl)pyrrolidin-3-yl]-2-[4-(1-hydroxypropan-2-yl)phenyl]acetamide
CID 139547940
6-[(3S,4R)-4-amino-3-fluoropiperidin-1-yl]pyridazine-3-carbonitrile
CID 141208354
N-[1-(6-cyanopyridazin-3-yl)pyrrolidin-3-yl]-2-(4-propan-2-ylphenyl)acetamide;methanol
CID 145425836
4-methoxy-N-(1-pyridin-2-ylpyrrolidin-3-yl)benzenesulfonamide
CID 90621518
N-[1-(6-cyanopyridazin-3-yl)pyrrolidin-3-yl]formamide;N-methyl-4-propan-2-ylaniline
CID 145425981
6-(4-methylsulfonylpiperazin-1-yl)pyridazine-3-carbonitrile
CID 163347936

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[(3S)-1-(6-cyanopyridazin-3-yl)pyrrolidin-3-yl]benzenesulfonamide?
The IUPAC name of 4-tert-butyl-N-[(3S)-1-(6-cyanopyridazin-3-yl)pyrrolidin-3-yl]benzenesulfonamide (CID 139547891) is 4-tert-butyl-N-[(3S)-1-(6-cyanopyridazin-3-yl)pyrrolidin-3-yl]benzenesulfonamide.
What is the SMILES notation for 4-tert-butyl-N-[(3S)-1-(6-cyanopyridazin-3-yl)pyrrolidin-3-yl]benzenesulfonamide?
The canonical SMILES for 4-tert-butyl-N-[(3S)-1-(6-cyanopyridazin-3-yl)pyrrolidin-3-yl]benzenesulfonamide is CC(C)(C)c1ccc(S(=O)(=O)N[C@H]2CCN(c3ccc(C#N)nn3)C2)cc1.
What is the InChIKey of 4-tert-butyl-N-[(3S)-1-(6-cyanopyridazin-3-yl)pyrrolidin-3-yl]benzenesulfonamide?
The InChIKey is ZSRWCUDEDWFKEJ-INIZCTEOSA-N. The full InChI is InChI=1S/C19H23N5O2S/c1-19(2,3)14-4-7-17(8-5-14)27(25,26)23-16-10-11-24(13-16)18-9-6-15(12-20)21-22-18/h4-9,16,23H,10-11,13H2,1-3H3/t16-/m0/s1.
What are the key properties of 4-tert-butyl-N-[(3S)-1-(6-cyanopyridazin-3-yl)pyrrolidin-3-yl]benzenesulfonamide?
4-tert-butyl-N-[(3S)-1-(6-cyanopyridazin-3-yl)pyrrolidin-3-yl]benzenesulfonamide has a molecular weight of 385.49 g/mol, XLogP of 2.20, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[(3S)-1-(6-cyanopyridazin-3-yl)pyrrolidin-3-yl]benzenesulfonamide is sourced from PubChem (CID 139547891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).