1-tert-butyl-3-[5-cyano-2-(4-methylphenoxy)phenyl]sulfonylurea

C19H21N3O4S — CID 71740184

IUPAC1-tert-butyl-3-[5-cyano-2-(4-methylphenoxy)phenyl]sulfonylurea
SMILESCc1ccc(Oc2ccc(C#N)cc2S(=O)(=O)NC(=O)NC(C)(C)C)cc1
InChIInChI=1S/C19H21N3O4S/c1-13-5-8-15(9-6-13)26-16-10-7-14(12-20)11-17(16)27(24,25)22-18(23)21-19(2,3)4/h5-11H,1-4H3,(H2,21,22,23)
InChIKeyRHGQQJBPMLIXAP-UHFFFAOYSA-N
MW387.46 g/mol
LogP3.45
Rot. Bonds4

About 1-tert-butyl-3-[5-cyano-2-(4-methylphenoxy)phenyl]sulfonylurea

1-tert-butyl-3-[5-cyano-2-(4-methylphenoxy)phenyl]sulfonylurea (PubChem CID 71740184) has the molecular formula C19H21N3O4S and a molecular weight of 387.46 g/mol. Its IUPAC name is 1-tert-butyl-3-[5-cyano-2-(4-methylphenoxy)phenyl]sulfonylurea.

Molecular Properties

Compound Name1-tert-butyl-3-[5-cyano-2-(4-methylphenoxy)phenyl]sulfonylurea
PubChem CID71740184
Molecular FormulaC19H21N3O4S
Molecular Weight387.46 g/mol
Exact Mass387.13
IUPAC Name1-tert-butyl-3-[5-cyano-2-(4-methylphenoxy)phenyl]sulfonylurea
SMILESCc1ccc(Oc2ccc(C#N)cc2S(=O)(=O)NC(=O)NC(C)(C)C)cc1
InChIInChI=1S/C19H21N3O4S/c1-13-5-8-15(9-6-13)26-16-10-7-14(12-20)11-17(16)27(24,25)22-18(23)21-19(2,3)4/h5-11H,1-4H3,(H2,21,22,23)
InChIKeyRHGQQJBPMLIXAP-UHFFFAOYSA-N
XLogP3.45
TPSA108.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-tert-butyl-3-[5-cyano-2-(4-methylphenoxy)phenyl]sulfonylurea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[5-cyano-2-(4-methylphenoxy)phenyl]sulfonylurea?
The IUPAC name of 1-tert-butyl-3-[5-cyano-2-(4-methylphenoxy)phenyl]sulfonylurea (CID 71740184) is 1-tert-butyl-3-[5-cyano-2-(4-methylphenoxy)phenyl]sulfonylurea.
What is the SMILES notation for 1-tert-butyl-3-[5-cyano-2-(4-methylphenoxy)phenyl]sulfonylurea?
The canonical SMILES for 1-tert-butyl-3-[5-cyano-2-(4-methylphenoxy)phenyl]sulfonylurea is Cc1ccc(Oc2ccc(C#N)cc2S(=O)(=O)NC(=O)NC(C)(C)C)cc1.
What is the InChIKey of 1-tert-butyl-3-[5-cyano-2-(4-methylphenoxy)phenyl]sulfonylurea?
The InChIKey is RHGQQJBPMLIXAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O4S/c1-13-5-8-15(9-6-13)26-16-10-7-14(12-20)11-17(16)27(24,25)22-18(23)21-19(2,3)4/h5-11H,1-4H3,(H2,21,22,23).
What are the key properties of 1-tert-butyl-3-[5-cyano-2-(4-methylphenoxy)phenyl]sulfonylurea?
1-tert-butyl-3-[5-cyano-2-(4-methylphenoxy)phenyl]sulfonylurea has a molecular weight of 387.46 g/mol, XLogP of 3.45, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[5-cyano-2-(4-methylphenoxy)phenyl]sulfonylurea is sourced from PubChem (CID 71740184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).