1-tert-butyl-3-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylurea

C12H14ClF3N2O3S — CID 90007957

IUPAC1-tert-butyl-3-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylurea
SMILESCC(C)(C)NC(=O)NS(=O)(=O)c1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C12H14ClF3N2O3S/c1-11(2,3)17-10(19)18-22(20,21)9-6-7(12(14,15)16)4-5-8(9)13/h4-6H,1-3H3,(H2,17,18,19)
InChIKeyXEGRTXYFQKFSJA-UHFFFAOYSA-N
MW358.77 g/mol
LogP3.15
Rot. Bonds2

About 1-tert-butyl-3-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylurea

1-tert-butyl-3-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylurea (PubChem CID 90007957) has the molecular formula C12H14ClF3N2O3S and a molecular weight of 358.77 g/mol. Its IUPAC name is 1-tert-butyl-3-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylurea.

Molecular Properties

Compound Name1-tert-butyl-3-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylurea
PubChem CID90007957
Molecular FormulaC12H14ClF3N2O3S
Molecular Weight358.77 g/mol
Exact Mass358.04
IUPAC Name1-tert-butyl-3-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylurea
SMILESCC(C)(C)NC(=O)NS(=O)(=O)c1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C12H14ClF3N2O3S/c1-11(2,3)17-10(19)18-22(20,21)9-6-7(12(14,15)16)4-5-8(9)13/h4-6H,1-3H3,(H2,17,18,19)
InChIKeyXEGRTXYFQKFSJA-UHFFFAOYSA-N
XLogP3.15
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.77
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-tert-butyl-3-(2-chloro-5-fluorophenyl)sulfonylurea
CID 90007961
2-[[2-chloro-5-(trifluoromethyl)phenyl]sulfonylamino]propanamide
CID 78785998
N-[2-[[2-chloro-5-(trifluoromethyl)phenyl]sulfonylamino]ethyl]acetamide
CID 3824070
3-[[2-chloro-5-(trifluoromethyl)phenyl]sulfonylamino]butanoic acid
CID 43240869
N-(2-amino-2-methylpropyl)-2-chloro-5-(trifluoromethyl)benzenesulfonamide;hydrochloride
CID 119988016
2-chloro-N-(1-hydroxy-2-methylbutan-2-yl)-5-(trifluoromethyl)benzenesulfonamide
CID 64557595
2-chloro-N-[(1R)-1-phenylethyl]-5-(trifluoromethyl)benzenesulfonamide
CID 2412388
5-[[2-chloro-5-(trifluoromethyl)phenyl]sulfonylamino]benzene-1,3-dicarboxamide
CID 2101092
N-tert-butyl-1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide
CID 4848895
ethyl 2-[[2-chloro-5-(trifluoromethyl)phenyl]sulfonylamino]acetate
CID 3861490
(2R)-2-[[2-chloro-5-(trifluoromethyl)phenyl]sulfonylamino]-N-ethylpropanamide
CID 8802505
2-chloro-N-(3,5-difluorophenyl)-5-(trifluoromethyl)benzenesulfonamide
CID 35955999

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylurea?
The IUPAC name of 1-tert-butyl-3-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylurea (CID 90007957) is 1-tert-butyl-3-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylurea.
What is the SMILES notation for 1-tert-butyl-3-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylurea?
The canonical SMILES for 1-tert-butyl-3-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylurea is CC(C)(C)NC(=O)NS(=O)(=O)c1cc(C(F)(F)F)ccc1Cl.
What is the InChIKey of 1-tert-butyl-3-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylurea?
The InChIKey is XEGRTXYFQKFSJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClF3N2O3S/c1-11(2,3)17-10(19)18-22(20,21)9-6-7(12(14,15)16)4-5-8(9)13/h4-6H,1-3H3,(H2,17,18,19).
What are the key properties of 1-tert-butyl-3-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylurea?
1-tert-butyl-3-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylurea has a molecular weight of 358.77 g/mol, XLogP of 3.15, 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-(trifluoromethyl)phenyl]sulfonylurea is sourced from PubChem (CID 90007957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).