N-(4,4,4-trifluorobutyl)-N-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)ethanesulfonamide

C18H26F3NO3S — CID 21257145

IUPACN-(4,4,4-trifluorobutyl)-N-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)ethanesulfonamide
SMILESCCS(=O)(=O)N(CCCC(F)(F)F)C1CC(C)(C)Oc2ccc(C)cc21
InChIInChI=1S/C18H26F3NO3S/c1-5-26(23,24)22(10-6-9-18(19,20)21)15-12-17(3,4)25-16-8-7-13(2)11-14(15)16/h7-8,11,15H,5-6,9-10,12H2,1-4H3
InChIKeyXDDUQQBRHSERMN-UHFFFAOYSA-N
MW393.47 g/mol
LogP4.59
Rot. Bonds6

About N-(4,4,4-trifluorobutyl)-N-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)ethanesulfonamide

N-(4,4,4-trifluorobutyl)-N-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)ethanesulfonamide (PubChem CID 21257145) has the molecular formula C18H26F3NO3S and a molecular weight of 393.47 g/mol. Its IUPAC name is N-(4,4,4-trifluorobutyl)-N-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)ethanesulfonamide.

Molecular Properties

Compound NameN-(4,4,4-trifluorobutyl)-N-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)ethanesulfonamide
PubChem CID21257145
Molecular FormulaC18H26F3NO3S
Molecular Weight393.47 g/mol
Exact Mass393.16
IUPAC NameN-(4,4,4-trifluorobutyl)-N-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)ethanesulfonamide
SMILESCCS(=O)(=O)N(CCCC(F)(F)F)C1CC(C)(C)Oc2ccc(C)cc21
InChIInChI=1S/C18H26F3NO3S/c1-5-26(23,24)22(10-6-9-18(19,20)21)15-12-17(3,4)25-16-8-7-13(2)11-14(15)16/h7-8,11,15H,5-6,9-10,12H2,1-4H3
InChIKeyXDDUQQBRHSERMN-UHFFFAOYSA-N
XLogP4.59
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(4,4,4-trifluorobutyl)-N-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)ethanesulfonamide?
The IUPAC name of N-(4,4,4-trifluorobutyl)-N-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)ethanesulfonamide (CID 21257145) is N-(4,4,4-trifluorobutyl)-N-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)ethanesulfonamide.
What is the SMILES notation for N-(4,4,4-trifluorobutyl)-N-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)ethanesulfonamide?
The canonical SMILES for N-(4,4,4-trifluorobutyl)-N-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)ethanesulfonamide is CCS(=O)(=O)N(CCCC(F)(F)F)C1CC(C)(C)Oc2ccc(C)cc21.
What is the InChIKey of N-(4,4,4-trifluorobutyl)-N-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)ethanesulfonamide?
The InChIKey is XDDUQQBRHSERMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26F3NO3S/c1-5-26(23,24)22(10-6-9-18(19,20)21)15-12-17(3,4)25-16-8-7-13(2)11-14(15)16/h7-8,11,15H,5-6,9-10,12H2,1-4H3.
What are the key properties of N-(4,4,4-trifluorobutyl)-N-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)ethanesulfonamide?
N-(4,4,4-trifluorobutyl)-N-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)ethanesulfonamide has a molecular weight of 393.47 g/mol, XLogP of 4.59, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,4,4-trifluorobutyl)-N-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)ethanesulfonamide is sourced from PubChem (CID 21257145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).