1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[4-(methylamino)pyridazin-3-yl]sulfonylurea

C18H24FN5O3S — CID 137404014

IUPAC1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[4-(methylamino)pyridazin-3-yl]sulfonylurea
SMILESCNc1ccnnc1S(=O)(=O)NC(=O)Nc1c(C(C)C)cc(F)cc1C(C)C
InChIInChI=1S/C18H24FN5O3S/c1-10(2)13-8-12(19)9-14(11(3)4)16(13)22-18(25)24-28(26,27)17-15(20-5)6-7-21-23-17/h6-11H,1-5H3,(H,20,21)(H2,22,24,25)
InChIKeyIAJZAFUFHCJBOY-UHFFFAOYSA-N
MW409.49 g/mol
LogP3.41
Rot. Bonds6

About 1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[4-(methylamino)pyridazin-3-yl]sulfonylurea

1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[4-(methylamino)pyridazin-3-yl]sulfonylurea (PubChem CID 137404014) has the molecular formula C18H24FN5O3S and a molecular weight of 409.49 g/mol. Its IUPAC name is 1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[4-(methylamino)pyridazin-3-yl]sulfonylurea.

Molecular Properties

Compound Name1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[4-(methylamino)pyridazin-3-yl]sulfonylurea
PubChem CID137404014
Molecular FormulaC18H24FN5O3S
Molecular Weight409.49 g/mol
Exact Mass409.16
IUPAC Name1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[4-(methylamino)pyridazin-3-yl]sulfonylurea
SMILESCNc1ccnnc1S(=O)(=O)NC(=O)Nc1c(C(C)C)cc(F)cc1C(C)C
InChIInChI=1S/C18H24FN5O3S/c1-10(2)13-8-12(19)9-14(11(3)4)16(13)22-18(25)24-28(26,27)17-15(20-5)6-7-21-23-17/h6-11H,1-5H3,(H,20,21)(H2,22,24,25)
InChIKeyIAJZAFUFHCJBOY-UHFFFAOYSA-N
XLogP3.41
TPSA113.08 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[4-(methylamino)pyridazin-3-yl]sulfonylurea?
The IUPAC name of 1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[4-(methylamino)pyridazin-3-yl]sulfonylurea (CID 137404014) is 1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[4-(methylamino)pyridazin-3-yl]sulfonylurea.
What is the SMILES notation for 1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[4-(methylamino)pyridazin-3-yl]sulfonylurea?
The canonical SMILES for 1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[4-(methylamino)pyridazin-3-yl]sulfonylurea is CNc1ccnnc1S(=O)(=O)NC(=O)Nc1c(C(C)C)cc(F)cc1C(C)C.
What is the InChIKey of 1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[4-(methylamino)pyridazin-3-yl]sulfonylurea?
The InChIKey is IAJZAFUFHCJBOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24FN5O3S/c1-10(2)13-8-12(19)9-14(11(3)4)16(13)22-18(25)24-28(26,27)17-15(20-5)6-7-21-23-17/h6-11H,1-5H3,(H,20,21)(H2,22,24,25).
What are the key properties of 1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[4-(methylamino)pyridazin-3-yl]sulfonylurea?
1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[4-(methylamino)pyridazin-3-yl]sulfonylurea has a molecular weight of 409.49 g/mol, XLogP of 3.41, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[4-(methylamino)pyridazin-3-yl]sulfonylurea is sourced from PubChem (CID 137404014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).