N-(1-cyanopyrrolidin-3-yl)-4-(1-methylpyrazol-4-yl)benzenesulfonamide

C15H17N5O2S — CID 137352867

IUPACN-(1-cyanopyrrolidin-3-yl)-4-(1-methylpyrazol-4-yl)benzenesulfonamide
SMILESCn1cc(-c2ccc(S(=O)(=O)NC3CCN(C#N)C3)cc2)cn1
InChIInChI=1S/C15H17N5O2S/c1-19-9-13(8-17-19)12-2-4-15(5-3-12)23(21,22)18-14-6-7-20(10-14)11-16/h2-5,8-9,14,18H,6-7,10H2,1H3
InChIKeyJOIYIZXEBYGZBG-UHFFFAOYSA-N
MW331.40 g/mol
LogP0.92
Rot. Bonds4

About N-(1-cyanopyrrolidin-3-yl)-4-(1-methylpyrazol-4-yl)benzenesulfonamide

N-(1-cyanopyrrolidin-3-yl)-4-(1-methylpyrazol-4-yl)benzenesulfonamide (PubChem CID 137352867) has the molecular formula C15H17N5O2S and a molecular weight of 331.40 g/mol. Its IUPAC name is N-(1-cyanopyrrolidin-3-yl)-4-(1-methylpyrazol-4-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-(1-cyanopyrrolidin-3-yl)-4-(1-methylpyrazol-4-yl)benzenesulfonamide
PubChem CID137352867
Molecular FormulaC15H17N5O2S
Molecular Weight331.40 g/mol
Exact Mass331.11
IUPAC NameN-(1-cyanopyrrolidin-3-yl)-4-(1-methylpyrazol-4-yl)benzenesulfonamide
SMILESCn1cc(-c2ccc(S(=O)(=O)NC3CCN(C#N)C3)cc2)cn1
InChIInChI=1S/C15H17N5O2S/c1-19-9-13(8-17-19)12-2-4-15(5-3-12)23(21,22)18-14-6-7-20(10-14)11-16/h2-5,8-9,14,18H,6-7,10H2,1H3
InChIKeyJOIYIZXEBYGZBG-UHFFFAOYSA-N
XLogP0.92
TPSA91.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.40
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

1-methyl-1H-pyrazole-4-sulfonic acid 3-(3-benzyl-pyrrolidin-3-yl)benzylamide
CID 56836106
1-Methyl-1H-pyrazole-4-sulfonic acid 3-(3-benzyl-1-methyl-pyrrolidin-3-yl)-benzylamide
CID 56836167
1,3-dimethyl-N-(1-phenylpropyl)-1H-pyrazole-4-sulfonamide
CID 6469875
1-ethyl-N-[2-(4-fluorophenyl)ethyl]pyrazole-4-sulfonamide
CID 6469701
N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-N-methyl-4-(propan-2-yl)benzenesulfonamide
CID 22204129
US9656955, Example 502
CID 90407191
US9994546, Example 100
CID 118297943
1-ethyl-N-(1-phenylpropyl)-1H-pyrazole-4-sulfonamide
CID 6470517
N-[2-(azepan-1-yl)-2-phenylethyl]-1,3-dimethylpyrazole-4-sulfonamide
CID 16674161
1-(1-Pyrazol-1-ylpropan-2-yl)-3-[(4-sulfamoylphenyl)methyl]urea
CID 53518822
1-(4-methylpyrazol-1-yl)-N-[(4-methylsulfonylphenyl)methyl]propan-2-amine
CID 53570963
2-(4-methylpyrazol-1-yl)-N-[(4-methylsulfonylphenyl)methyl]ethanamine
CID 53614847

Frequently Asked Questions

What is the IUPAC name of N-(1-cyanopyrrolidin-3-yl)-4-(1-methylpyrazol-4-yl)benzenesulfonamide?
The IUPAC name of N-(1-cyanopyrrolidin-3-yl)-4-(1-methylpyrazol-4-yl)benzenesulfonamide (CID 137352867) is N-(1-cyanopyrrolidin-3-yl)-4-(1-methylpyrazol-4-yl)benzenesulfonamide.
What is the SMILES notation for N-(1-cyanopyrrolidin-3-yl)-4-(1-methylpyrazol-4-yl)benzenesulfonamide?
The canonical SMILES for N-(1-cyanopyrrolidin-3-yl)-4-(1-methylpyrazol-4-yl)benzenesulfonamide is Cn1cc(-c2ccc(S(=O)(=O)NC3CCN(C#N)C3)cc2)cn1.
What is the InChIKey of N-(1-cyanopyrrolidin-3-yl)-4-(1-methylpyrazol-4-yl)benzenesulfonamide?
The InChIKey is JOIYIZXEBYGZBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5O2S/c1-19-9-13(8-17-19)12-2-4-15(5-3-12)23(21,22)18-14-6-7-20(10-14)11-16/h2-5,8-9,14,18H,6-7,10H2,1H3.
What are the key properties of N-(1-cyanopyrrolidin-3-yl)-4-(1-methylpyrazol-4-yl)benzenesulfonamide?
N-(1-cyanopyrrolidin-3-yl)-4-(1-methylpyrazol-4-yl)benzenesulfonamide has a molecular weight of 331.40 g/mol, XLogP of 0.92, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyanopyrrolidin-3-yl)-4-(1-methylpyrazol-4-yl)benzenesulfonamide is sourced from PubChem (CID 137352867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).