4-[[4-(2-chloroanilino)pyrimidin-2-yl]amino]benzenesulfonamide

C16H14ClN5O2S — CID 70702156

IUPAC4-[[4-(2-chloroanilino)pyrimidin-2-yl]amino]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(Nc2nccc(Nc3ccccc3Cl)n2)cc1
InChIInChI=1S/C16H14ClN5O2S/c17-13-3-1-2-4-14(13)21-15-9-10-19-16(22-15)20-11-5-7-12(8-6-11)25(18,23)24/h1-10H,(H2,18,23,24)(H2,19,20,21,22)
InChIKeyXNPFPPICVRIXSI-UHFFFAOYSA-N
MW375.84 g/mol
LogP3.26
Rot. Bonds5

About 4-[[4-(2-chloroanilino)pyrimidin-2-yl]amino]benzenesulfonamide

4-[[4-(2-chloroanilino)pyrimidin-2-yl]amino]benzenesulfonamide (PubChem CID 70702156) has the molecular formula C16H14ClN5O2S and a molecular weight of 375.84 g/mol. Its IUPAC name is 4-[[4-(2-chloroanilino)pyrimidin-2-yl]amino]benzenesulfonamide.

Molecular Properties

Compound Name4-[[4-(2-chloroanilino)pyrimidin-2-yl]amino]benzenesulfonamide
PubChem CID70702156
Molecular FormulaC16H14ClN5O2S
Molecular Weight375.84 g/mol
Exact Mass375.06
IUPAC Name4-[[4-(2-chloroanilino)pyrimidin-2-yl]amino]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(Nc2nccc(Nc3ccccc3Cl)n2)cc1
InChIInChI=1S/C16H14ClN5O2S/c17-13-3-1-2-4-14(13)21-15-9-10-19-16(22-15)20-11-5-7-12(8-6-11)25(18,23)24/h1-10H,(H2,18,23,24)(H2,19,20,21,22)
InChIKeyXNPFPPICVRIXSI-UHFFFAOYSA-N
XLogP3.26
TPSA110.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.84
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2-chloroanilino)pyrimidin-2-yl]amino]benzenesulfonamide?
The IUPAC name of 4-[[4-(2-chloroanilino)pyrimidin-2-yl]amino]benzenesulfonamide (CID 70702156) is 4-[[4-(2-chloroanilino)pyrimidin-2-yl]amino]benzenesulfonamide.
What is the SMILES notation for 4-[[4-(2-chloroanilino)pyrimidin-2-yl]amino]benzenesulfonamide?
The canonical SMILES for 4-[[4-(2-chloroanilino)pyrimidin-2-yl]amino]benzenesulfonamide is NS(=O)(=O)c1ccc(Nc2nccc(Nc3ccccc3Cl)n2)cc1.
What is the InChIKey of 4-[[4-(2-chloroanilino)pyrimidin-2-yl]amino]benzenesulfonamide?
The InChIKey is XNPFPPICVRIXSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN5O2S/c17-13-3-1-2-4-14(13)21-15-9-10-19-16(22-15)20-11-5-7-12(8-6-11)25(18,23)24/h1-10H,(H2,18,23,24)(H2,19,20,21,22).
What are the key properties of 4-[[4-(2-chloroanilino)pyrimidin-2-yl]amino]benzenesulfonamide?
4-[[4-(2-chloroanilino)pyrimidin-2-yl]amino]benzenesulfonamide has a molecular weight of 375.84 g/mol, XLogP of 3.26, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2-chloroanilino)pyrimidin-2-yl]amino]benzenesulfonamide is sourced from PubChem (CID 70702156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).