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

C19H20ClN5O3S — CID 53329149

IUPAC3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-4-ethoxy-N-methylbenzenesulfonamide
SMILESCCOc1ccc(S(=O)(=O)NC)cc1Nc1cc(Nc2ccc(Cl)cc2)ncn1
InChIInChI=1S/C19H20ClN5O3S/c1-3-28-17-9-8-15(29(26,27)21-2)10-16(17)25-19-11-18(22-12-23-19)24-14-6-4-13(20)5-7-14/h4-12,21H,3H2,1-2H3,(H2,22,23,24,25)
InChIKeyGQLFXJQBKCWVBN-UHFFFAOYSA-N
MW433.92 g/mol
LogP3.92
Rot. Bonds8

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

3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-4-ethoxy-N-methylbenzenesulfonamide (PubChem CID 53329149) has the molecular formula C19H20ClN5O3S and a molecular weight of 433.92 g/mol. Its IUPAC name is 3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-4-ethoxy-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-4-ethoxy-N-methylbenzenesulfonamide
PubChem CID53329149
Molecular FormulaC19H20ClN5O3S
Molecular Weight433.92 g/mol
Exact Mass433.10
IUPAC Name3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-4-ethoxy-N-methylbenzenesulfonamide
SMILESCCOc1ccc(S(=O)(=O)NC)cc1Nc1cc(Nc2ccc(Cl)cc2)ncn1
InChIInChI=1S/C19H20ClN5O3S/c1-3-28-17-9-8-15(29(26,27)21-2)10-16(17)25-19-11-18(22-12-23-19)24-14-6-4-13(20)5-7-14/h4-12,21H,3H2,1-2H3,(H2,22,23,24,25)
InChIKeyGQLFXJQBKCWVBN-UHFFFAOYSA-N
XLogP3.92
TPSA105.24 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.92
LogP ≤ 53.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-4-ethoxy-N-methylbenzenesulfonamide?
The IUPAC name of 3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-4-ethoxy-N-methylbenzenesulfonamide (CID 53329149) is 3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-4-ethoxy-N-methylbenzenesulfonamide.
What is the SMILES notation for 3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-4-ethoxy-N-methylbenzenesulfonamide?
The canonical SMILES for 3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-4-ethoxy-N-methylbenzenesulfonamide is CCOc1ccc(S(=O)(=O)NC)cc1Nc1cc(Nc2ccc(Cl)cc2)ncn1.
What is the InChIKey of 3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-4-ethoxy-N-methylbenzenesulfonamide?
The InChIKey is GQLFXJQBKCWVBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN5O3S/c1-3-28-17-9-8-15(29(26,27)21-2)10-16(17)25-19-11-18(22-12-23-19)24-14-6-4-13(20)5-7-14/h4-12,21H,3H2,1-2H3,(H2,22,23,24,25).
What are the key properties of 3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-4-ethoxy-N-methylbenzenesulfonamide?
3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-4-ethoxy-N-methylbenzenesulfonamide has a molecular weight of 433.92 g/mol, XLogP of 3.92, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-4-ethoxy-N-methylbenzenesulfonamide is sourced from PubChem (CID 53329149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).