(4-piperazin-1-ylsulfonylphenyl)methanamine;1H-pyrazolo[3,4-b]pyridine-5-carboxylic acid

C18H22N6O4S — CID 172816017

IUPAC(4-piperazin-1-ylsulfonylphenyl)methanamine;1H-pyrazolo[3,4-b]pyridine-5-carboxylic acid
SMILESNCc1ccc(S(=O)(=O)N2CCNCC2)cc1.O=C(O)c1cnc2[nH]ncc2c1
InChIInChI=1S/C11H17N3O2S.C7H5N3O2/c12-9-10-1-3-11(4-2-10)17(15,16)14-7-5-13-6-8-14;11-7(12)5-1-4-3-9-10-6(4)8-2-5/h1-4,13H,5-9,12H2;1-3H,(H,11,12)(H,8,9,10)
InChIKeySUVVTRSNQPUVIU-UHFFFAOYSA-N
MW418.48 g/mol
LogP0.40
Rot. Bonds4

About (4-piperazin-1-ylsulfonylphenyl)methanamine;1H-pyrazolo[3,4-b]pyridine-5-carboxylic acid

(4-piperazin-1-ylsulfonylphenyl)methanamine;1H-pyrazolo[3,4-b]pyridine-5-carboxylic acid (PubChem CID 172816017) has the molecular formula C18H22N6O4S and a molecular weight of 418.48 g/mol. Its IUPAC name is (4-piperazin-1-ylsulfonylphenyl)methanamine;1H-pyrazolo[3,4-b]pyridine-5-carboxylic acid.

Molecular Properties

Compound Name(4-piperazin-1-ylsulfonylphenyl)methanamine;1H-pyrazolo[3,4-b]pyridine-5-carboxylic acid
PubChem CID172816017
Molecular FormulaC18H22N6O4S
Molecular Weight418.48 g/mol
Exact Mass418.14
IUPAC Name(4-piperazin-1-ylsulfonylphenyl)methanamine;1H-pyrazolo[3,4-b]pyridine-5-carboxylic acid
SMILESNCc1ccc(S(=O)(=O)N2CCNCC2)cc1.O=C(O)c1cnc2[nH]ncc2c1
InChIInChI=1S/C11H17N3O2S.C7H5N3O2/c12-9-10-1-3-11(4-2-10)17(15,16)14-7-5-13-6-8-14;11-7(12)5-1-4-3-9-10-6(4)8-2-5/h1-4,13H,5-9,12H2;1-3H,(H,11,12)(H,8,9,10)
InChIKeySUVVTRSNQPUVIU-UHFFFAOYSA-N
XLogP0.40
TPSA154.30 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.48
LogP ≤ 50.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

N-[[4-(4-aminopiperidin-1-yl)sulfonylphenyl]methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide
CID 66613641
N-[[4-[4-(3,3-difluorobutyl)piperidin-1-yl]sulfonylphenyl]methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide
CID 158088152
3-piperazin-1-ylsulfonylbenzoic acid
CID 18801880
4-piperazin-1-ylsulfonylbenzamide
CID 7131265
3-piperazin-1-ylsulfonylbenzohydrazide
CID 141457773
N-[(4-piperazin-1-ylsulfonylphenyl)methyl]imidazo[1,2-a]pyrimidine-6-carboxamide
CID 56943343
1-(4-piperazin-1-ylsulfonylphenyl)ethanone
CID 2125328
3-[4-(1,4-diazepan-1-ylsulfonyl)phenyl]propanoic acid
CID 61405423
N-[[4-[4-(pyrrolidine-1-carbonyl)phenyl]sulfonylphenyl]methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide
CID 70984780
3-(1,4-diazepan-1-ylsulfonyl)benzoic acid
CID 61405195
1-[4-(3-methylbutyl)phenyl]sulfonylpiperazine
CID 119961769
N-[[4-(1-benzoylpiperidin-4-yl)sulfonylphenyl]methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide
CID 118005479

Frequently Asked Questions

What is the IUPAC name of (4-piperazin-1-ylsulfonylphenyl)methanamine;1H-pyrazolo[3,4-b]pyridine-5-carboxylic acid?
The IUPAC name of (4-piperazin-1-ylsulfonylphenyl)methanamine;1H-pyrazolo[3,4-b]pyridine-5-carboxylic acid (CID 172816017) is (4-piperazin-1-ylsulfonylphenyl)methanamine;1H-pyrazolo[3,4-b]pyridine-5-carboxylic acid.
What is the SMILES notation for (4-piperazin-1-ylsulfonylphenyl)methanamine;1H-pyrazolo[3,4-b]pyridine-5-carboxylic acid?
The canonical SMILES for (4-piperazin-1-ylsulfonylphenyl)methanamine;1H-pyrazolo[3,4-b]pyridine-5-carboxylic acid is NCc1ccc(S(=O)(=O)N2CCNCC2)cc1.O=C(O)c1cnc2[nH]ncc2c1.
What is the InChIKey of (4-piperazin-1-ylsulfonylphenyl)methanamine;1H-pyrazolo[3,4-b]pyridine-5-carboxylic acid?
The InChIKey is SUVVTRSNQPUVIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O2S.C7H5N3O2/c12-9-10-1-3-11(4-2-10)17(15,16)14-7-5-13-6-8-14;11-7(12)5-1-4-3-9-10-6(4)8-2-5/h1-4,13H,5-9,12H2;1-3H,(H,11,12)(H,8,9,10).
What are the key properties of (4-piperazin-1-ylsulfonylphenyl)methanamine;1H-pyrazolo[3,4-b]pyridine-5-carboxylic acid?
(4-piperazin-1-ylsulfonylphenyl)methanamine;1H-pyrazolo[3,4-b]pyridine-5-carboxylic acid has a molecular weight of 418.48 g/mol, XLogP of 0.40, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-piperazin-1-ylsulfonylphenyl)methanamine;1H-pyrazolo[3,4-b]pyridine-5-carboxylic acid is sourced from PubChem (CID 172816017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).