4-amino-3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide

C17H17ClN6O2S — CID 53329512

IUPAC4-amino-3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(N)c(Nc2cc(Nc3ccc(Cl)cc3)ncn2)c1
InChIInChI=1S/C17H17ClN6O2S/c1-20-27(25,26)13-6-7-14(19)15(8-13)24-17-9-16(21-10-22-17)23-12-4-2-11(18)3-5-12/h2-10,20H,19H2,1H3,(H2,21,22,23,24)
InChIKeyZQBRJADKMDNWJR-UHFFFAOYSA-N
MW404.88 g/mol
LogP3.11
Rot. Bonds6

About 4-amino-3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide

4-amino-3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide (PubChem CID 53329512) has the molecular formula C17H17ClN6O2S and a molecular weight of 404.88 g/mol. Its IUPAC name is 4-amino-3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-amino-3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide
PubChem CID53329512
Molecular FormulaC17H17ClN6O2S
Molecular Weight404.88 g/mol
Exact Mass404.08
IUPAC Name4-amino-3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(N)c(Nc2cc(Nc3ccc(Cl)cc3)ncn2)c1
InChIInChI=1S/C17H17ClN6O2S/c1-20-27(25,26)13-6-7-14(19)15(8-13)24-17-9-16(21-10-22-17)23-12-4-2-11(18)3-5-12/h2-10,20H,19H2,1H3,(H2,21,22,23,24)
InChIKeyZQBRJADKMDNWJR-UHFFFAOYSA-N
XLogP3.11
TPSA122.03 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.88
LogP ≤ 53.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide?
The IUPAC name of 4-amino-3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide (CID 53329512) is 4-amino-3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide.
What is the SMILES notation for 4-amino-3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide?
The canonical SMILES for 4-amino-3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide is CNS(=O)(=O)c1ccc(N)c(Nc2cc(Nc3ccc(Cl)cc3)ncn2)c1.
What is the InChIKey of 4-amino-3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide?
The InChIKey is ZQBRJADKMDNWJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN6O2S/c1-20-27(25,26)13-6-7-14(19)15(8-13)24-17-9-16(21-10-22-17)23-12-4-2-11(18)3-5-12/h2-10,20H,19H2,1H3,(H2,21,22,23,24).
What are the key properties of 4-amino-3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide?
4-amino-3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide has a molecular weight of 404.88 g/mol, XLogP of 3.11, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide is sourced from PubChem (CID 53329512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).