3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-N-methyl-4-(propylamino)benzenesulfonamide

C20H23ClN6O2S — CID 134138853

IUPAC3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-N-methyl-4-(propylamino)benzenesulfonamide
SMILESCCCNc1ccc(S(=O)(=O)NC)cc1Nc1cc(Nc2ccc(Cl)cc2)ncn1
InChIInChI=1S/C20H23ClN6O2S/c1-3-10-23-17-9-8-16(30(28,29)22-2)11-18(17)27-20-12-19(24-13-25-20)26-15-6-4-14(21)5-7-15/h4-9,11-13,22-23H,3,10H2,1-2H3,(H2,24,25,26,27)
InChIKeyCUOFKIGBASRVOS-UHFFFAOYSA-N
MW446.96 g/mol
LogP4.35
Rot. Bonds9

About 3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-N-methyl-4-(propylamino)benzenesulfonamide

3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-N-methyl-4-(propylamino)benzenesulfonamide (PubChem CID 134138853) has the molecular formula C20H23ClN6O2S and a molecular weight of 446.96 g/mol. Its IUPAC name is 3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-N-methyl-4-(propylamino)benzenesulfonamide.

Molecular Properties

Compound Name3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-N-methyl-4-(propylamino)benzenesulfonamide
PubChem CID134138853
Molecular FormulaC20H23ClN6O2S
Molecular Weight446.96 g/mol
Exact Mass446.13
IUPAC Name3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-N-methyl-4-(propylamino)benzenesulfonamide
SMILESCCCNc1ccc(S(=O)(=O)NC)cc1Nc1cc(Nc2ccc(Cl)cc2)ncn1
InChIInChI=1S/C20H23ClN6O2S/c1-3-10-23-17-9-8-16(30(28,29)22-2)11-18(17)27-20-12-19(24-13-25-20)26-15-6-4-14(21)5-7-15/h4-9,11-13,22-23H,3,10H2,1-2H3,(H2,24,25,26,27)
InChIKeyCUOFKIGBASRVOS-UHFFFAOYSA-N
XLogP4.35
TPSA108.04 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.96
LogP ≤ 54.35
H-Bond Donors ≤ 54
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]-N-methyl-4-(propylamino)benzenesulfonamide?
The IUPAC name of 3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-N-methyl-4-(propylamino)benzenesulfonamide (CID 134138853) is 3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-N-methyl-4-(propylamino)benzenesulfonamide.
What is the SMILES notation for 3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-N-methyl-4-(propylamino)benzenesulfonamide?
The canonical SMILES for 3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-N-methyl-4-(propylamino)benzenesulfonamide is CCCNc1ccc(S(=O)(=O)NC)cc1Nc1cc(Nc2ccc(Cl)cc2)ncn1.
What is the InChIKey of 3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-N-methyl-4-(propylamino)benzenesulfonamide?
The InChIKey is CUOFKIGBASRVOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN6O2S/c1-3-10-23-17-9-8-16(30(28,29)22-2)11-18(17)27-20-12-19(24-13-25-20)26-15-6-4-14(21)5-7-15/h4-9,11-13,22-23H,3,10H2,1-2H3,(H2,24,25,26,27).
What are the key properties of 3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-N-methyl-4-(propylamino)benzenesulfonamide?
3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-N-methyl-4-(propylamino)benzenesulfonamide has a molecular weight of 446.96 g/mol, XLogP of 4.35, 9 rotatable bonds, 4 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]-N-methyl-4-(propylamino)benzenesulfonamide is sourced from PubChem (CID 134138853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).