1-tert-butyl-3-(2-chloro-5-fluorophenyl)sulfonylurea

C11H14ClFN2O3S — CID 90007961

IUPAC1-tert-butyl-3-(2-chloro-5-fluorophenyl)sulfonylurea
SMILESCC(C)(C)NC(=O)NS(=O)(=O)c1cc(F)ccc1Cl
InChIInChI=1S/C11H14ClFN2O3S/c1-11(2,3)14-10(16)15-19(17,18)9-6-7(13)4-5-8(9)12/h4-6H,1-3H3,(H2,14,15,16)
InChIKeyKUSHIGHAAXTTRX-UHFFFAOYSA-N
MW308.76 g/mol
LogP2.27
Rot. Bonds2

About 1-tert-butyl-3-(2-chloro-5-fluorophenyl)sulfonylurea

1-tert-butyl-3-(2-chloro-5-fluorophenyl)sulfonylurea (PubChem CID 90007961) has the molecular formula C11H14ClFN2O3S and a molecular weight of 308.76 g/mol. Its IUPAC name is 1-tert-butyl-3-(2-chloro-5-fluorophenyl)sulfonylurea.

Molecular Properties

Compound Name1-tert-butyl-3-(2-chloro-5-fluorophenyl)sulfonylurea
PubChem CID90007961
Molecular FormulaC11H14ClFN2O3S
Molecular Weight308.76 g/mol
Exact Mass308.04
IUPAC Name1-tert-butyl-3-(2-chloro-5-fluorophenyl)sulfonylurea
SMILESCC(C)(C)NC(=O)NS(=O)(=O)c1cc(F)ccc1Cl
InChIInChI=1S/C11H14ClFN2O3S/c1-11(2,3)14-10(16)15-19(17,18)9-6-7(13)4-5-8(9)12/h4-6H,1-3H3,(H2,14,15,16)
InChIKeyKUSHIGHAAXTTRX-UHFFFAOYSA-N
XLogP2.27
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.76
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-tert-butyl-3-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylurea
CID 90007957
(2R)-2-[(2-chloro-5-fluorophenyl)sulfonylamino]propanoic acid
CID 103862701
(3R)-3-[(2-chloro-5-fluorophenyl)sulfonylamino]-4,4-dimethylpentanoic acid
CID 166259120
1-(5-amino-2-fluoro-4-methylphenyl)sulfonyl-3-tert-butylurea
CID 116646484
2-[(2-chloro-5-fluorophenyl)sulfonylamino]-3-hydroxybutanoic acid
CID 114517798
2-chloro-5-fluoro-N-[2-(methylamino)ethyl]benzenesulfonamide
CID 115752308
2-chloro-N-(5-chloro-2,2-dimethylpentyl)-5-fluorobenzenesulfonamide
CID 106146182
2-[(2-chloro-5-fluorophenyl)sulfonylamino]pentanoic acid
CID 104739176
2-chloro-5-fluoro-N-phenylbenzenesulfonamide
CID 115610692
2-chloro-5-fluoro-N-(4-hydroxypentan-2-yl)benzenesulfonamide
CID 113381999
1-(5-amino-2-bromo-4-fluorophenyl)sulfonyl-3-tert-butylurea
CID 116646532
2-[(2-chloro-5-fluorophenyl)sulfonylamino]oxyacetamide
CID 105400000

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-(2-chloro-5-fluorophenyl)sulfonylurea?
The IUPAC name of 1-tert-butyl-3-(2-chloro-5-fluorophenyl)sulfonylurea (CID 90007961) is 1-tert-butyl-3-(2-chloro-5-fluorophenyl)sulfonylurea.
What is the SMILES notation for 1-tert-butyl-3-(2-chloro-5-fluorophenyl)sulfonylurea?
The canonical SMILES for 1-tert-butyl-3-(2-chloro-5-fluorophenyl)sulfonylurea is CC(C)(C)NC(=O)NS(=O)(=O)c1cc(F)ccc1Cl.
What is the InChIKey of 1-tert-butyl-3-(2-chloro-5-fluorophenyl)sulfonylurea?
The InChIKey is KUSHIGHAAXTTRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClFN2O3S/c1-11(2,3)14-10(16)15-19(17,18)9-6-7(13)4-5-8(9)12/h4-6H,1-3H3,(H2,14,15,16).
What are the key properties of 1-tert-butyl-3-(2-chloro-5-fluorophenyl)sulfonylurea?
1-tert-butyl-3-(2-chloro-5-fluorophenyl)sulfonylurea has a molecular weight of 308.76 g/mol, XLogP of 2.27, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-(2-chloro-5-fluorophenyl)sulfonylurea is sourced from PubChem (CID 90007961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).