3-[[4-(1H-indazol-4-ylamino)pyrimidin-2-yl]amino]benzenesulfonamide

C17H15N7O2S — CID 25138049

IUPAC3-[[4-(1H-indazol-4-ylamino)pyrimidin-2-yl]amino]benzenesulfonamide
SMILESNS(=O)(=O)c1cccc(Nc2nccc(Nc3cccc4[nH]ncc34)n2)c1
InChIInChI=1S/C17H15N7O2S/c18-27(25,26)12-4-1-3-11(9-12)21-17-19-8-7-16(23-17)22-14-5-2-6-15-13(14)10-20-24-15/h1-10H,(H,20,24)(H2,18,25,26)(H2,19,21,22,23)
InChIKeyKVSWEQSTPCJTSJ-UHFFFAOYSA-N
MW381.42 g/mol
LogP2.49
Rot. Bonds5

About 3-[[4-(1H-indazol-4-ylamino)pyrimidin-2-yl]amino]benzenesulfonamide

3-[[4-(1H-indazol-4-ylamino)pyrimidin-2-yl]amino]benzenesulfonamide (PubChem CID 25138049) has the molecular formula C17H15N7O2S and a molecular weight of 381.42 g/mol. Its IUPAC name is 3-[[4-(1H-indazol-4-ylamino)pyrimidin-2-yl]amino]benzenesulfonamide.

Molecular Properties

Compound Name3-[[4-(1H-indazol-4-ylamino)pyrimidin-2-yl]amino]benzenesulfonamide
PubChem CID25138049
Molecular FormulaC17H15N7O2S
Molecular Weight381.42 g/mol
Exact Mass381.10
IUPAC Name3-[[4-(1H-indazol-4-ylamino)pyrimidin-2-yl]amino]benzenesulfonamide
SMILESNS(=O)(=O)c1cccc(Nc2nccc(Nc3cccc4[nH]ncc34)n2)c1
InChIInChI=1S/C17H15N7O2S/c18-27(25,26)12-4-1-3-11(9-12)21-17-19-8-7-16(23-17)22-14-5-2-6-15-13(14)10-20-24-15/h1-10H,(H,20,24)(H2,18,25,26)(H2,19,21,22,23)
InChIKeyKVSWEQSTPCJTSJ-UHFFFAOYSA-N
XLogP2.49
TPSA138.68 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.42
LogP ≤ 52.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(1H-indazol-4-ylamino)pyrimidin-2-yl]amino]benzenesulfonamide?
The IUPAC name of 3-[[4-(1H-indazol-4-ylamino)pyrimidin-2-yl]amino]benzenesulfonamide (CID 25138049) is 3-[[4-(1H-indazol-4-ylamino)pyrimidin-2-yl]amino]benzenesulfonamide.
What is the SMILES notation for 3-[[4-(1H-indazol-4-ylamino)pyrimidin-2-yl]amino]benzenesulfonamide?
The canonical SMILES for 3-[[4-(1H-indazol-4-ylamino)pyrimidin-2-yl]amino]benzenesulfonamide is NS(=O)(=O)c1cccc(Nc2nccc(Nc3cccc4[nH]ncc34)n2)c1.
What is the InChIKey of 3-[[4-(1H-indazol-4-ylamino)pyrimidin-2-yl]amino]benzenesulfonamide?
The InChIKey is KVSWEQSTPCJTSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N7O2S/c18-27(25,26)12-4-1-3-11(9-12)21-17-19-8-7-16(23-17)22-14-5-2-6-15-13(14)10-20-24-15/h1-10H,(H,20,24)(H2,18,25,26)(H2,19,21,22,23).
What are the key properties of 3-[[4-(1H-indazol-4-ylamino)pyrimidin-2-yl]amino]benzenesulfonamide?
3-[[4-(1H-indazol-4-ylamino)pyrimidin-2-yl]amino]benzenesulfonamide has a molecular weight of 381.42 g/mol, XLogP of 2.49, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(1H-indazol-4-ylamino)pyrimidin-2-yl]amino]benzenesulfonamide is sourced from PubChem (CID 25138049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).