N-[3-(2,2,3,3-tetrafluoropropoxy)-5-(2,2,2-trifluoroethoxy)phenyl]benzenesulfonamide

C17H14F7NO4S — CID 22203437

IUPACN-[3-(2,2,3,3-tetrafluoropropoxy)-5-(2,2,2-trifluoroethoxy)phenyl]benzenesulfonamide
SMILESO=S(=O)(Nc1cc(OCC(F)(F)F)cc(OCC(F)(F)C(F)F)c1)c1ccccc1
InChIInChI=1S/C17H14F7NO4S/c18-15(19)16(20,21)9-28-12-6-11(7-13(8-12)29-10-17(22,23)24)25-30(26,27)14-4-2-1-3-5-14/h1-8,15,25H,9-10H2
InChIKeyIYUZTPSGXCDEFE-UHFFFAOYSA-N
MW461.36 g/mol
LogP4.71
Rot. Bonds9

About N-[3-(2,2,3,3-tetrafluoropropoxy)-5-(2,2,2-trifluoroethoxy)phenyl]benzenesulfonamide

N-[3-(2,2,3,3-tetrafluoropropoxy)-5-(2,2,2-trifluoroethoxy)phenyl]benzenesulfonamide (PubChem CID 22203437) has the molecular formula C17H14F7NO4S and a molecular weight of 461.36 g/mol. Its IUPAC name is N-[3-(2,2,3,3-tetrafluoropropoxy)-5-(2,2,2-trifluoroethoxy)phenyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[3-(2,2,3,3-tetrafluoropropoxy)-5-(2,2,2-trifluoroethoxy)phenyl]benzenesulfonamide
PubChem CID22203437
Molecular FormulaC17H14F7NO4S
Molecular Weight461.36 g/mol
Exact Mass461.05
IUPAC NameN-[3-(2,2,3,3-tetrafluoropropoxy)-5-(2,2,2-trifluoroethoxy)phenyl]benzenesulfonamide
SMILESO=S(=O)(Nc1cc(OCC(F)(F)F)cc(OCC(F)(F)C(F)F)c1)c1ccccc1
InChIInChI=1S/C17H14F7NO4S/c18-15(19)16(20,21)9-28-12-6-11(7-13(8-12)29-10-17(22,23)24)25-30(26,27)14-4-2-1-3-5-14/h1-8,15,25H,9-10H2
InChIKeyIYUZTPSGXCDEFE-UHFFFAOYSA-N
XLogP4.71
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.36
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-4-methylbenzenesulfonamide
CID 22203485
N-[3-(2,2,3,3-tetrafluoropropoxy)-5-(2,2,2-trifluoroethoxy)phenyl]quinoline-8-sulfonamide
CID 22203469
N-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-4-ethylbenzenesulfonamide
CID 22203492
4-chloro-2,5-dimethyl-N-[3-(2,2,3,3-tetrafluoropropoxy)-5-(2,2,2-trifluoroethoxy)phenyl]benzenesulfonamide
CID 22203483
N-[3-(2,2,3,3-tetrafluoropropoxy)-5-(2,2,2-trifluoroethoxy)phenyl]butane-1-sulfonamide
CID 22203475
N-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-2,4,5-trichlorobenzenesulfonamide
CID 22203529
sulfuryl dichloride;2,2,2-trifluoroethoxybenzene
CID 87396424
2-[[5-[[4-(2,2,2-trifluoroethoxy)phenyl]sulfonylamino]pyridine-2-carbonyl]amino]acetic acid
CID 19970498
N-[3-[(E)-5-phenoxypent-1-enyl]-4-(trifluoromethyl)phenyl]benzenesulfonamide
CID 175149396
3-tert-butyl-N-[4-[[3-(2,2,2-trifluoroethoxy)-5-(trifluoromethoxy)phenyl]methylsulfanyl]phenyl]benzenesulfonamide
CID 71618307
N-(4-phenylmethoxyphenyl)-4-(trifluoromethyl)benzenesulfonamide
CID 166627714
N-[3,5-bis(trifluoromethyl)phenyl]-2,5-bis(2,2,2-trifluoroethoxy)benzenesulfonamide
CID 3751646

Frequently Asked Questions

What is the IUPAC name of N-[3-(2,2,3,3-tetrafluoropropoxy)-5-(2,2,2-trifluoroethoxy)phenyl]benzenesulfonamide?
The IUPAC name of N-[3-(2,2,3,3-tetrafluoropropoxy)-5-(2,2,2-trifluoroethoxy)phenyl]benzenesulfonamide (CID 22203437) is N-[3-(2,2,3,3-tetrafluoropropoxy)-5-(2,2,2-trifluoroethoxy)phenyl]benzenesulfonamide.
What is the SMILES notation for N-[3-(2,2,3,3-tetrafluoropropoxy)-5-(2,2,2-trifluoroethoxy)phenyl]benzenesulfonamide?
The canonical SMILES for N-[3-(2,2,3,3-tetrafluoropropoxy)-5-(2,2,2-trifluoroethoxy)phenyl]benzenesulfonamide is O=S(=O)(Nc1cc(OCC(F)(F)F)cc(OCC(F)(F)C(F)F)c1)c1ccccc1.
What is the InChIKey of N-[3-(2,2,3,3-tetrafluoropropoxy)-5-(2,2,2-trifluoroethoxy)phenyl]benzenesulfonamide?
The InChIKey is IYUZTPSGXCDEFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F7NO4S/c18-15(19)16(20,21)9-28-12-6-11(7-13(8-12)29-10-17(22,23)24)25-30(26,27)14-4-2-1-3-5-14/h1-8,15,25H,9-10H2.
What are the key properties of N-[3-(2,2,3,3-tetrafluoropropoxy)-5-(2,2,2-trifluoroethoxy)phenyl]benzenesulfonamide?
N-[3-(2,2,3,3-tetrafluoropropoxy)-5-(2,2,2-trifluoroethoxy)phenyl]benzenesulfonamide has a molecular weight of 461.36 g/mol, XLogP of 4.71, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2,2,3,3-tetrafluoropropoxy)-5-(2,2,2-trifluoroethoxy)phenyl]benzenesulfonamide is sourced from PubChem (CID 22203437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).