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

C17H16ClN5O2S — CID 53330551

IUPAC3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1cccc(Nc2cc(Nc3ccc(Cl)cc3)ncn2)c1
InChIInChI=1S/C17H16ClN5O2S/c1-19-26(24,25)15-4-2-3-14(9-15)23-17-10-16(20-11-21-17)22-13-7-5-12(18)6-8-13/h2-11,19H,1H3,(H2,20,21,22,23)
InChIKeyAAOSTHUYAHBMNL-UHFFFAOYSA-N
MW389.87 g/mol
LogP3.53
Rot. Bonds6

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

3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide (PubChem CID 53330551) has the molecular formula C17H16ClN5O2S and a molecular weight of 389.87 g/mol. Its IUPAC name is 3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide
PubChem CID53330551
Molecular FormulaC17H16ClN5O2S
Molecular Weight389.87 g/mol
Exact Mass389.07
IUPAC Name3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1cccc(Nc2cc(Nc3ccc(Cl)cc3)ncn2)c1
InChIInChI=1S/C17H16ClN5O2S/c1-19-26(24,25)15-4-2-3-14(9-15)23-17-10-16(20-11-21-17)22-13-7-5-12(18)6-8-13/h2-11,19H,1H3,(H2,20,21,22,23)
InChIKeyAAOSTHUYAHBMNL-UHFFFAOYSA-N
XLogP3.53
TPSA96.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.87
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide?
The IUPAC name of 3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide (CID 53330551) is 3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide.
What is the SMILES notation for 3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide?
The canonical SMILES for 3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide is CNS(=O)(=O)c1cccc(Nc2cc(Nc3ccc(Cl)cc3)ncn2)c1.
What is the InChIKey of 3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide?
The InChIKey is AAOSTHUYAHBMNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN5O2S/c1-19-26(24,25)15-4-2-3-14(9-15)23-17-10-16(20-11-21-17)22-13-7-5-12(18)6-8-13/h2-11,19H,1H3,(H2,20,21,22,23).
What are the key properties of 3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide?
3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide has a molecular weight of 389.87 g/mol, XLogP of 3.53, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide is sourced from PubChem (CID 53330551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).