N-tert-butyl-4-[4-(trifluoromethoxy)phenyl]sulfonylaniline

C17H18F3NO3S — CID 22358258

IUPACN-tert-butyl-4-[4-(trifluoromethoxy)phenyl]sulfonylaniline
SMILESCC(C)(C)Nc1ccc(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C17H18F3NO3S/c1-16(2,3)21-12-4-8-14(9-5-12)25(22,23)15-10-6-13(7-11-15)24-17(18,19)20/h4-11,21H,1-3H3
InChIKeyQHFZRSQODBSSIG-UHFFFAOYSA-N
MW373.40 g/mol
LogP4.63
Rot. Bonds4

About N-tert-butyl-4-[4-(trifluoromethoxy)phenyl]sulfonylaniline

N-tert-butyl-4-[4-(trifluoromethoxy)phenyl]sulfonylaniline (PubChem CID 22358258) has the molecular formula C17H18F3NO3S and a molecular weight of 373.40 g/mol. Its IUPAC name is N-tert-butyl-4-[4-(trifluoromethoxy)phenyl]sulfonylaniline.

Molecular Properties

Compound NameN-tert-butyl-4-[4-(trifluoromethoxy)phenyl]sulfonylaniline
PubChem CID22358258
Molecular FormulaC17H18F3NO3S
Molecular Weight373.40 g/mol
Exact Mass373.10
IUPAC NameN-tert-butyl-4-[4-(trifluoromethoxy)phenyl]sulfonylaniline
SMILESCC(C)(C)Nc1ccc(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C17H18F3NO3S/c1-16(2,3)21-12-4-8-14(9-5-12)25(22,23)15-10-6-13(7-11-15)24-17(18,19)20/h4-11,21H,1-3H3
InChIKeyQHFZRSQODBSSIG-UHFFFAOYSA-N
XLogP4.63
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.40
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-ethylphenyl)-4-(trifluoromethoxy)benzenesulfonamide
CID 17154312
1-[(2-methylpropan-2-yl)oxy]-4-[4-[4-[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfonylphenyl]sulfonylphenyl]sulfonylbenzene
CID 153455633
1-[4-[4-(1,1-dihydroxyethoxy)phenyl]sulfonylphenoxy]ethane-1,1-diol
CID 88688649
4-(trifluoromethoxy)benzenesulfonohydrazide
CID 2744727
N-[4-(trifluoromethoxy)phenyl]propane-2-sulfonamide
CID 62999818
5,8-bis[[4-(trifluoromethoxy)phenyl]sulfonyl]isoquinoline
CID 71502926
4-(trifluoromethoxy)-N-[4-(trifluoromethoxy)phenyl]aniline
CID 87491792
4-acetyl-N-[4-(trifluoromethoxy)phenyl]benzenesulfonamide
CID 2108389
N'-tert-butyl-N-[4-(trifluoromethoxy)phenyl]ethane-1,2-diamine
CID 107444522
ethane;N-methyl-4-(trifluoromethoxy)aniline
CID 143206092
2-methyl-5-[4-(trifluoromethoxy)phenyl]sulfonylpyridin-3-amine
CID 158325201
N-(3,4-dimethoxyphenyl)-4-(trifluoromethoxy)benzenesulfonamide
CID 3863930

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-4-[4-(trifluoromethoxy)phenyl]sulfonylaniline?
The IUPAC name of N-tert-butyl-4-[4-(trifluoromethoxy)phenyl]sulfonylaniline (CID 22358258) is N-tert-butyl-4-[4-(trifluoromethoxy)phenyl]sulfonylaniline.
What is the SMILES notation for N-tert-butyl-4-[4-(trifluoromethoxy)phenyl]sulfonylaniline?
The canonical SMILES for N-tert-butyl-4-[4-(trifluoromethoxy)phenyl]sulfonylaniline is CC(C)(C)Nc1ccc(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)cc1.
What is the InChIKey of N-tert-butyl-4-[4-(trifluoromethoxy)phenyl]sulfonylaniline?
The InChIKey is QHFZRSQODBSSIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3NO3S/c1-16(2,3)21-12-4-8-14(9-5-12)25(22,23)15-10-6-13(7-11-15)24-17(18,19)20/h4-11,21H,1-3H3.
What are the key properties of N-tert-butyl-4-[4-(trifluoromethoxy)phenyl]sulfonylaniline?
N-tert-butyl-4-[4-(trifluoromethoxy)phenyl]sulfonylaniline has a molecular weight of 373.40 g/mol, XLogP of 4.63, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-4-[4-(trifluoromethoxy)phenyl]sulfonylaniline is sourced from PubChem (CID 22358258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).