4-[3-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]propylamino]benzenesulfonamide

C20H23ClN6O2S — CID 118559397

IUPAC4-[3-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]propylamino]benzenesulfonamide
SMILESCc1c(Cl)cccc1-c1cc(NCCCNc2ccc(S(N)(=O)=O)cc2)nc(N)n1
InChIInChI=1S/C20H23ClN6O2S/c1-13-16(4-2-5-17(13)21)18-12-19(27-20(22)26-18)25-11-3-10-24-14-6-8-15(9-7-14)30(23,28)29/h2,4-9,12,24H,3,10-11H2,1H3,(H2,23,28,29)(H3,22,25,26,27)
InChIKeyNRSPGDWJQAUNNW-UHFFFAOYSA-N
MW446.96 g/mol
LogP3.25
Rot. Bonds8

About 4-[3-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]propylamino]benzenesulfonamide

4-[3-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]propylamino]benzenesulfonamide (PubChem CID 118559397) has the molecular formula C20H23ClN6O2S and a molecular weight of 446.96 g/mol. Its IUPAC name is 4-[3-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]propylamino]benzenesulfonamide.

Molecular Properties

Compound Name4-[3-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]propylamino]benzenesulfonamide
PubChem CID118559397
Molecular FormulaC20H23ClN6O2S
Molecular Weight446.96 g/mol
Exact Mass446.13
IUPAC Name4-[3-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]propylamino]benzenesulfonamide
SMILESCc1c(Cl)cccc1-c1cc(NCCCNc2ccc(S(N)(=O)=O)cc2)nc(N)n1
InChIInChI=1S/C20H23ClN6O2S/c1-13-16(4-2-5-17(13)21)18-12-19(27-20(22)26-18)25-11-3-10-24-14-6-8-15(9-7-14)30(23,28)29/h2,4-9,12,24H,3,10-11H2,1H3,(H2,23,28,29)(H3,22,25,26,27)
InChIKeyNRSPGDWJQAUNNW-UHFFFAOYSA-N
XLogP3.25
TPSA136.02 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.96
LogP ≤ 53.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]propylamino]benzenesulfonamide?
The IUPAC name of 4-[3-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]propylamino]benzenesulfonamide (CID 118559397) is 4-[3-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]propylamino]benzenesulfonamide.
What is the SMILES notation for 4-[3-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]propylamino]benzenesulfonamide?
The canonical SMILES for 4-[3-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]propylamino]benzenesulfonamide is Cc1c(Cl)cccc1-c1cc(NCCCNc2ccc(S(N)(=O)=O)cc2)nc(N)n1.
What is the InChIKey of 4-[3-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]propylamino]benzenesulfonamide?
The InChIKey is NRSPGDWJQAUNNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN6O2S/c1-13-16(4-2-5-17(13)21)18-12-19(27-20(22)26-18)25-11-3-10-24-14-6-8-15(9-7-14)30(23,28)29/h2,4-9,12,24H,3,10-11H2,1H3,(H2,23,28,29)(H3,22,25,26,27).
What are the key properties of 4-[3-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]propylamino]benzenesulfonamide?
4-[3-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]propylamino]benzenesulfonamide has a molecular weight of 446.96 g/mol, XLogP of 3.25, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]propylamino]benzenesulfonamide is sourced from PubChem (CID 118559397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).