N-[3,5-bis(trifluoromethyl)phenyl]-4-butylbenzenesulfonamide

C18H17F6NO2S — CID 22775272

IUPACN-[3,5-bis(trifluoromethyl)phenyl]-4-butylbenzenesulfonamide
SMILESCCCCc1ccc(S(=O)(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1
InChIInChI=1S/C18H17F6NO2S/c1-2-3-4-12-5-7-16(8-6-12)28(26,27)25-15-10-13(17(19,20)21)9-14(11-15)18(22,23)24/h5-11,25H,2-4H2,1H3
InChIKeyBZVKSYQMLKUZDQ-UHFFFAOYSA-N
MW425.39 g/mol
LogP5.87
Rot. Bonds6

About N-[3,5-bis(trifluoromethyl)phenyl]-4-butylbenzenesulfonamide

N-[3,5-bis(trifluoromethyl)phenyl]-4-butylbenzenesulfonamide (PubChem CID 22775272) has the molecular formula C18H17F6NO2S and a molecular weight of 425.39 g/mol. Its IUPAC name is N-[3,5-bis(trifluoromethyl)phenyl]-4-butylbenzenesulfonamide.

Molecular Properties

Compound NameN-[3,5-bis(trifluoromethyl)phenyl]-4-butylbenzenesulfonamide
PubChem CID22775272
Molecular FormulaC18H17F6NO2S
Molecular Weight425.39 g/mol
Exact Mass425.09
IUPAC NameN-[3,5-bis(trifluoromethyl)phenyl]-4-butylbenzenesulfonamide
SMILESCCCCc1ccc(S(=O)(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1
InChIInChI=1S/C18H17F6NO2S/c1-2-3-4-12-5-7-16(8-6-12)28(26,27)25-15-10-13(17(19,20)21)9-14(11-15)18(22,23)24/h5-11,25H,2-4H2,1H3
InChIKeyBZVKSYQMLKUZDQ-UHFFFAOYSA-N
XLogP5.87
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.39
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-butyl-N-(3-ethylphenyl)benzenesulfonamide
CID 22773820
N-(4-bromo-3-fluorophenyl)-4-butylbenzenesulfonamide
CID 3568453
N-[4-[(4-butylphenyl)sulfonylamino]phenyl]acetamide
CID 22774827
4-butyl-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]benzenesulfonamide
CID 19683735
N-[3-[(4-butylphenyl)sulfonylamino]phenyl]acetamide
CID 17388137
N-[2-iodo-4-(trifluoromethyl)phenyl]-4-propylbenzenesulfonamide
CID 67034890
3-[2-[4-[(4-butylphenyl)sulfonylamino]phenyl]ethyl]benzoic acid
CID 68688780
4-butylbenzenesulfonohydrazide
CID 17255521
tetrakis(N-[3,5-bis(trifluoromethyl)phenyl]sulfamate);tetrakis(tetrabutylazanium)
CID 139182956
N-(3-chlorophenyl)-4-pentylbenzenesulfonamide
CID 3741817
3-[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]propanoate
CID 9235026
N-(3-ethylphenyl)-4-(trifluoromethyl)benzenesulfonamide
CID 118346578

Frequently Asked Questions

What is the IUPAC name of N-[3,5-bis(trifluoromethyl)phenyl]-4-butylbenzenesulfonamide?
The IUPAC name of N-[3,5-bis(trifluoromethyl)phenyl]-4-butylbenzenesulfonamide (CID 22775272) is N-[3,5-bis(trifluoromethyl)phenyl]-4-butylbenzenesulfonamide.
What is the SMILES notation for N-[3,5-bis(trifluoromethyl)phenyl]-4-butylbenzenesulfonamide?
The canonical SMILES for N-[3,5-bis(trifluoromethyl)phenyl]-4-butylbenzenesulfonamide is CCCCc1ccc(S(=O)(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1.
What is the InChIKey of N-[3,5-bis(trifluoromethyl)phenyl]-4-butylbenzenesulfonamide?
The InChIKey is BZVKSYQMLKUZDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F6NO2S/c1-2-3-4-12-5-7-16(8-6-12)28(26,27)25-15-10-13(17(19,20)21)9-14(11-15)18(22,23)24/h5-11,25H,2-4H2,1H3.
What are the key properties of N-[3,5-bis(trifluoromethyl)phenyl]-4-butylbenzenesulfonamide?
N-[3,5-bis(trifluoromethyl)phenyl]-4-butylbenzenesulfonamide has a molecular weight of 425.39 g/mol, XLogP of 5.87, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,5-bis(trifluoromethyl)phenyl]-4-butylbenzenesulfonamide is sourced from PubChem (CID 22775272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).