4-[[4-(3-ethyl-2-methylimidazol-4-yl)pyrimidin-2-yl]amino]-N-(2-methoxyethyl)benzenesulfonamide

C19H24N6O3S — CID 10158868

IUPAC4-[[4-(3-ethyl-2-methylimidazol-4-yl)pyrimidin-2-yl]amino]-N-(2-methoxyethyl)benzenesulfonamide
SMILESCCn1c(-c2ccnc(Nc3ccc(S(=O)(=O)NCCOC)cc3)n2)cnc1C
InChIInChI=1S/C19H24N6O3S/c1-4-25-14(2)21-13-18(25)17-9-10-20-19(24-17)23-15-5-7-16(8-6-15)29(26,27)22-11-12-28-3/h5-10,13,22H,4,11-12H2,1-3H3,(H,20,23,24)
InChIKeyKVJXNCXRESCVKS-UHFFFAOYSA-N
MW416.51 g/mol
LogP2.34
Rot. Bonds9

About 4-[[4-(3-ethyl-2-methylimidazol-4-yl)pyrimidin-2-yl]amino]-N-(2-methoxyethyl)benzenesulfonamide

4-[[4-(3-ethyl-2-methylimidazol-4-yl)pyrimidin-2-yl]amino]-N-(2-methoxyethyl)benzenesulfonamide (PubChem CID 10158868) has the molecular formula C19H24N6O3S and a molecular weight of 416.51 g/mol. Its IUPAC name is 4-[[4-(3-ethyl-2-methylimidazol-4-yl)pyrimidin-2-yl]amino]-N-(2-methoxyethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-[[4-(3-ethyl-2-methylimidazol-4-yl)pyrimidin-2-yl]amino]-N-(2-methoxyethyl)benzenesulfonamide
PubChem CID10158868
Molecular FormulaC19H24N6O3S
Molecular Weight416.51 g/mol
Exact Mass416.16
IUPAC Name4-[[4-(3-ethyl-2-methylimidazol-4-yl)pyrimidin-2-yl]amino]-N-(2-methoxyethyl)benzenesulfonamide
SMILESCCn1c(-c2ccnc(Nc3ccc(S(=O)(=O)NCCOC)cc3)n2)cnc1C
InChIInChI=1S/C19H24N6O3S/c1-4-25-14(2)21-13-18(25)17-9-10-20-19(24-17)23-15-5-7-16(8-6-15)29(26,27)22-11-12-28-3/h5-10,13,22H,4,11-12H2,1-3H3,(H,20,23,24)
InChIKeyKVJXNCXRESCVKS-UHFFFAOYSA-N
XLogP2.34
TPSA111.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.51
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-[[4-(3-ethyl-2-methylimidazol-4-yl)pyrimidin-2-yl]amino]-N-(2-methoxyethyl)benzenesulfonamide?
The IUPAC name of 4-[[4-(3-ethyl-2-methylimidazol-4-yl)pyrimidin-2-yl]amino]-N-(2-methoxyethyl)benzenesulfonamide (CID 10158868) is 4-[[4-(3-ethyl-2-methylimidazol-4-yl)pyrimidin-2-yl]amino]-N-(2-methoxyethyl)benzenesulfonamide.
What is the SMILES notation for 4-[[4-(3-ethyl-2-methylimidazol-4-yl)pyrimidin-2-yl]amino]-N-(2-methoxyethyl)benzenesulfonamide?
The canonical SMILES for 4-[[4-(3-ethyl-2-methylimidazol-4-yl)pyrimidin-2-yl]amino]-N-(2-methoxyethyl)benzenesulfonamide is CCn1c(-c2ccnc(Nc3ccc(S(=O)(=O)NCCOC)cc3)n2)cnc1C.
What is the InChIKey of 4-[[4-(3-ethyl-2-methylimidazol-4-yl)pyrimidin-2-yl]amino]-N-(2-methoxyethyl)benzenesulfonamide?
The InChIKey is KVJXNCXRESCVKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N6O3S/c1-4-25-14(2)21-13-18(25)17-9-10-20-19(24-17)23-15-5-7-16(8-6-15)29(26,27)22-11-12-28-3/h5-10,13,22H,4,11-12H2,1-3H3,(H,20,23,24).
What are the key properties of 4-[[4-(3-ethyl-2-methylimidazol-4-yl)pyrimidin-2-yl]amino]-N-(2-methoxyethyl)benzenesulfonamide?
4-[[4-(3-ethyl-2-methylimidazol-4-yl)pyrimidin-2-yl]amino]-N-(2-methoxyethyl)benzenesulfonamide has a molecular weight of 416.51 g/mol, XLogP of 2.34, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(3-ethyl-2-methylimidazol-4-yl)pyrimidin-2-yl]amino]-N-(2-methoxyethyl)benzenesulfonamide is sourced from PubChem (CID 10158868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).