1-(3-tert-butylsulfonyl-4-chloro-2-hydroxyphenyl)-3-(2-chloro-3-fluorophenyl)urea

C17H17Cl2FN2O4S — CID 127051212

IUPAC1-(3-tert-butylsulfonyl-4-chloro-2-hydroxyphenyl)-3-(2-chloro-3-fluorophenyl)urea
SMILESCC(C)(C)S(=O)(=O)c1c(Cl)ccc(NC(=O)Nc2cccc(F)c2Cl)c1O
InChIInChI=1S/C17H17Cl2FN2O4S/c1-17(2,3)27(25,26)15-9(18)7-8-12(14(15)23)22-16(24)21-11-6-4-5-10(20)13(11)19/h4-8,23H,1-3H3,(H2,21,22,24)
InChIKeyRJFZIZGMGMHGOT-UHFFFAOYSA-N
MW435.30 g/mol
LogP5.05
Rot. Bonds3

About 1-(3-tert-butylsulfonyl-4-chloro-2-hydroxyphenyl)-3-(2-chloro-3-fluorophenyl)urea

1-(3-tert-butylsulfonyl-4-chloro-2-hydroxyphenyl)-3-(2-chloro-3-fluorophenyl)urea (PubChem CID 127051212) has the molecular formula C17H17Cl2FN2O4S and a molecular weight of 435.30 g/mol. Its IUPAC name is 1-(3-tert-butylsulfonyl-4-chloro-2-hydroxyphenyl)-3-(2-chloro-3-fluorophenyl)urea.

Molecular Properties

Compound Name1-(3-tert-butylsulfonyl-4-chloro-2-hydroxyphenyl)-3-(2-chloro-3-fluorophenyl)urea
PubChem CID127051212
Molecular FormulaC17H17Cl2FN2O4S
Molecular Weight435.30 g/mol
Exact Mass434.03
IUPAC Name1-(3-tert-butylsulfonyl-4-chloro-2-hydroxyphenyl)-3-(2-chloro-3-fluorophenyl)urea
SMILESCC(C)(C)S(=O)(=O)c1c(Cl)ccc(NC(=O)Nc2cccc(F)c2Cl)c1O
InChIInChI=1S/C17H17Cl2FN2O4S/c1-17(2,3)27(25,26)15-9(18)7-8-12(14(15)23)22-16(24)21-11-6-4-5-10(20)13(11)19/h4-8,23H,1-3H3,(H2,21,22,24)
InChIKeyRJFZIZGMGMHGOT-UHFFFAOYSA-N
XLogP5.05
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.30
LogP ≤ 55.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze 1-(3-tert-butylsulfonyl-4-chloro-2-hydroxyphenyl)-3-(2-chloro-3-fluorophenyl)urea 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-(3-tert-butylsulfonyl-4-chloro-2-hydroxyphenyl)-3-(2-chloro-3-fluorophenyl)urea?
The IUPAC name of 1-(3-tert-butylsulfonyl-4-chloro-2-hydroxyphenyl)-3-(2-chloro-3-fluorophenyl)urea (CID 127051212) is 1-(3-tert-butylsulfonyl-4-chloro-2-hydroxyphenyl)-3-(2-chloro-3-fluorophenyl)urea.
What is the SMILES notation for 1-(3-tert-butylsulfonyl-4-chloro-2-hydroxyphenyl)-3-(2-chloro-3-fluorophenyl)urea?
The canonical SMILES for 1-(3-tert-butylsulfonyl-4-chloro-2-hydroxyphenyl)-3-(2-chloro-3-fluorophenyl)urea is CC(C)(C)S(=O)(=O)c1c(Cl)ccc(NC(=O)Nc2cccc(F)c2Cl)c1O.
What is the InChIKey of 1-(3-tert-butylsulfonyl-4-chloro-2-hydroxyphenyl)-3-(2-chloro-3-fluorophenyl)urea?
The InChIKey is RJFZIZGMGMHGOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17Cl2FN2O4S/c1-17(2,3)27(25,26)15-9(18)7-8-12(14(15)23)22-16(24)21-11-6-4-5-10(20)13(11)19/h4-8,23H,1-3H3,(H2,21,22,24).
What are the key properties of 1-(3-tert-butylsulfonyl-4-chloro-2-hydroxyphenyl)-3-(2-chloro-3-fluorophenyl)urea?
1-(3-tert-butylsulfonyl-4-chloro-2-hydroxyphenyl)-3-(2-chloro-3-fluorophenyl)urea has a molecular weight of 435.30 g/mol, XLogP of 5.05, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-tert-butylsulfonyl-4-chloro-2-hydroxyphenyl)-3-(2-chloro-3-fluorophenyl)urea is sourced from PubChem (CID 127051212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).