tert-butyl 4-[[2-chloro-5-(trifluoromethyl)phenyl]sulfonylamino]butanoate

C15H19ClF3NO4S — CID 4984455

IUPACtert-butyl 4-[[2-chloro-5-(trifluoromethyl)phenyl]sulfonylamino]butanoate
SMILESCC(C)(C)OC(=O)CCCNS(=O)(=O)c1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C15H19ClF3NO4S/c1-14(2,3)24-13(21)5-4-8-20-25(22,23)12-9-10(15(17,18)19)6-7-11(12)16/h6-7,9,20H,4-5,8H2,1-3H3
InChIKeyZLJNZMZJLSFAGT-UHFFFAOYSA-N
MW401.83 g/mol
LogP3.76
Rot. Bonds6

About tert-butyl 4-[[2-chloro-5-(trifluoromethyl)phenyl]sulfonylamino]butanoate

tert-butyl 4-[[2-chloro-5-(trifluoromethyl)phenyl]sulfonylamino]butanoate (PubChem CID 4984455) has the molecular formula C15H19ClF3NO4S and a molecular weight of 401.83 g/mol. Its IUPAC name is tert-butyl 4-[[2-chloro-5-(trifluoromethyl)phenyl]sulfonylamino]butanoate.

Molecular Properties

Compound Nametert-butyl 4-[[2-chloro-5-(trifluoromethyl)phenyl]sulfonylamino]butanoate
PubChem CID4984455
Molecular FormulaC15H19ClF3NO4S
Molecular Weight401.83 g/mol
Exact Mass401.07
IUPAC Nametert-butyl 4-[[2-chloro-5-(trifluoromethyl)phenyl]sulfonylamino]butanoate
SMILESCC(C)(C)OC(=O)CCCNS(=O)(=O)c1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C15H19ClF3NO4S/c1-14(2,3)24-13(21)5-4-8-20-25(22,23)12-9-10(15(17,18)19)6-7-11(12)16/h6-7,9,20H,4-5,8H2,1-3H3
InChIKeyZLJNZMZJLSFAGT-UHFFFAOYSA-N
XLogP3.76
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.83
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[[2-chloro-5-(trifluoromethyl)phenyl]sulfonylamino]ethyl]acetamide
CID 3824070
tert-butyl 4-[(4-tert-butylphenyl)sulfonylamino]butanoate
CID 4988429
ethyl 2-[[2-chloro-5-(trifluoromethyl)phenyl]sulfonylamino]acetate
CID 3861490
2-chloro-N-[2-(2-methoxyethoxy)ethyl]-5-(trifluoromethyl)benzenesulfonamide
CID 86989290
tert-butyl 4-[(2,4-difluorophenyl)sulfonylamino]butanoate
CID 3577998
N-(2-amino-2-methylpropyl)-2-chloro-5-(trifluoromethyl)benzenesulfonamide;hydrochloride
CID 119988016
2-chloro-N-[2-(4-ethoxyphenoxy)ethyl]-5-(trifluoromethyl)benzenesulfonamide
CID 30366267
2-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-(trifluoromethyl)benzenesulfonamide
CID 55353351
N-(2-bromoprop-2-enyl)-2-chloro-5-(trifluoromethyl)benzenesulfonamide
CID 113465018
methyl 5-[2-chloro-5-(trifluoromethyl)phenyl]-5-oxopentanoate
CID 146009587
1-tert-butyl-3-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylurea
CID 90007957
[2-(cyclopropylamino)-2-oxoethyl] 2-[[2-chloro-5-(trifluoromethyl)phenyl]sulfonylamino]acetate
CID 2097178

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[2-chloro-5-(trifluoromethyl)phenyl]sulfonylamino]butanoate?
The IUPAC name of tert-butyl 4-[[2-chloro-5-(trifluoromethyl)phenyl]sulfonylamino]butanoate (CID 4984455) is tert-butyl 4-[[2-chloro-5-(trifluoromethyl)phenyl]sulfonylamino]butanoate.
What is the SMILES notation for tert-butyl 4-[[2-chloro-5-(trifluoromethyl)phenyl]sulfonylamino]butanoate?
The canonical SMILES for tert-butyl 4-[[2-chloro-5-(trifluoromethyl)phenyl]sulfonylamino]butanoate is CC(C)(C)OC(=O)CCCNS(=O)(=O)c1cc(C(F)(F)F)ccc1Cl.
What is the InChIKey of tert-butyl 4-[[2-chloro-5-(trifluoromethyl)phenyl]sulfonylamino]butanoate?
The InChIKey is ZLJNZMZJLSFAGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClF3NO4S/c1-14(2,3)24-13(21)5-4-8-20-25(22,23)12-9-10(15(17,18)19)6-7-11(12)16/h6-7,9,20H,4-5,8H2,1-3H3.
What are the key properties of tert-butyl 4-[[2-chloro-5-(trifluoromethyl)phenyl]sulfonylamino]butanoate?
tert-butyl 4-[[2-chloro-5-(trifluoromethyl)phenyl]sulfonylamino]butanoate has a molecular weight of 401.83 g/mol, XLogP of 3.76, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[2-chloro-5-(trifluoromethyl)phenyl]sulfonylamino]butanoate is sourced from PubChem (CID 4984455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).