1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-(3,6-dimethoxypyridazin-4-yl)sulfonylurea

C19H25ClN4O5S — CID 155076475

IUPAC1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-(3,6-dimethoxypyridazin-4-yl)sulfonylurea
SMILESCOc1cc(S(=O)(=O)NC(=O)Nc2c(C(C)C)cc(Cl)cc2C(C)C)c(OC)nn1
InChIInChI=1S/C19H25ClN4O5S/c1-10(2)13-7-12(20)8-14(11(3)4)17(13)21-19(25)24-30(26,27)15-9-16(28-5)22-23-18(15)29-6/h7-11H,1-6H3,(H2,21,24,25)
InChIKeyXUJHDLPVGKSVFU-UHFFFAOYSA-N
MW456.95 g/mol
LogP3.90
Rot. Bonds7

About 1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-(3,6-dimethoxypyridazin-4-yl)sulfonylurea

1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-(3,6-dimethoxypyridazin-4-yl)sulfonylurea (PubChem CID 155076475) has the molecular formula C19H25ClN4O5S and a molecular weight of 456.95 g/mol. Its IUPAC name is 1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-(3,6-dimethoxypyridazin-4-yl)sulfonylurea.

Molecular Properties

Compound Name1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-(3,6-dimethoxypyridazin-4-yl)sulfonylurea
PubChem CID155076475
Molecular FormulaC19H25ClN4O5S
Molecular Weight456.95 g/mol
Exact Mass456.12
IUPAC Name1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-(3,6-dimethoxypyridazin-4-yl)sulfonylurea
SMILESCOc1cc(S(=O)(=O)NC(=O)Nc2c(C(C)C)cc(Cl)cc2C(C)C)c(OC)nn1
InChIInChI=1S/C19H25ClN4O5S/c1-10(2)13-7-12(20)8-14(11(3)4)17(13)21-19(25)24-30(26,27)15-9-16(28-5)22-23-18(15)29-6/h7-11H,1-6H3,(H2,21,24,25)
InChIKeyXUJHDLPVGKSVFU-UHFFFAOYSA-N
XLogP3.90
TPSA119.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.95
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-(3,6-dimethoxypyridazin-4-yl)sulfonylurea?
The IUPAC name of 1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-(3,6-dimethoxypyridazin-4-yl)sulfonylurea (CID 155076475) is 1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-(3,6-dimethoxypyridazin-4-yl)sulfonylurea.
What is the SMILES notation for 1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-(3,6-dimethoxypyridazin-4-yl)sulfonylurea?
The canonical SMILES for 1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-(3,6-dimethoxypyridazin-4-yl)sulfonylurea is COc1cc(S(=O)(=O)NC(=O)Nc2c(C(C)C)cc(Cl)cc2C(C)C)c(OC)nn1.
What is the InChIKey of 1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-(3,6-dimethoxypyridazin-4-yl)sulfonylurea?
The InChIKey is XUJHDLPVGKSVFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25ClN4O5S/c1-10(2)13-7-12(20)8-14(11(3)4)17(13)21-19(25)24-30(26,27)15-9-16(28-5)22-23-18(15)29-6/h7-11H,1-6H3,(H2,21,24,25).
What are the key properties of 1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-(3,6-dimethoxypyridazin-4-yl)sulfonylurea?
1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-(3,6-dimethoxypyridazin-4-yl)sulfonylurea has a molecular weight of 456.95 g/mol, XLogP of 3.90, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-(3,6-dimethoxypyridazin-4-yl)sulfonylurea is sourced from PubChem (CID 155076475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).