N-[2-[3,4-bis(trifluoromethyl)anilino]ethyl]-4-fluorobenzenesulfonamide

C16H13F7N2O2S — CID 137462583

IUPACN-[2-[3,4-bis(trifluoromethyl)anilino]ethyl]-4-fluorobenzenesulfonamide
SMILESO=S(=O)(NCCNc1ccc(C(F)(F)F)c(C(F)(F)F)c1)c1ccc(F)cc1
InChIInChI=1S/C16H13F7N2O2S/c17-10-1-4-12(5-2-10)28(26,27)25-8-7-24-11-3-6-13(15(18,19)20)14(9-11)16(21,22)23/h1-6,9,24-25H,7-8H2
InChIKeySRVRZGMFBHEGSJ-UHFFFAOYSA-N
MW430.35 g/mol
LogP4.25
Rot. Bonds6

About N-[2-[3,4-bis(trifluoromethyl)anilino]ethyl]-4-fluorobenzenesulfonamide

N-[2-[3,4-bis(trifluoromethyl)anilino]ethyl]-4-fluorobenzenesulfonamide (PubChem CID 137462583) has the molecular formula C16H13F7N2O2S and a molecular weight of 430.35 g/mol. Its IUPAC name is N-[2-[3,4-bis(trifluoromethyl)anilino]ethyl]-4-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[2-[3,4-bis(trifluoromethyl)anilino]ethyl]-4-fluorobenzenesulfonamide
PubChem CID137462583
Molecular FormulaC16H13F7N2O2S
Molecular Weight430.35 g/mol
Exact Mass430.06
IUPAC NameN-[2-[3,4-bis(trifluoromethyl)anilino]ethyl]-4-fluorobenzenesulfonamide
SMILESO=S(=O)(NCCNc1ccc(C(F)(F)F)c(C(F)(F)F)c1)c1ccc(F)cc1
InChIInChI=1S/C16H13F7N2O2S/c17-10-1-4-12(5-2-10)28(26,27)25-8-7-24-11-3-6-13(15(18,19)20)14(9-11)16(21,22)23/h1-6,9,24-25H,7-8H2
InChIKeySRVRZGMFBHEGSJ-UHFFFAOYSA-N
XLogP4.25
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.35
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-4-fluorobenzenesulfonamide
CID 3710970
N-[1-[4-cyano-3-(trifluoromethyl)anilino]-2-methylpropan-2-yl]-4-fluorobenzenesulfonamide
CID 139895089
2-[(4-fluorophenyl)sulfonylamino]ethylurea
CID 78994332
N-(3-aminopropyl)-5-(benzenesulfonyl)-2-(trifluoromethyl)benzenesulfonamide
CID 57430751
4-methyl-N-[2-(methylamino)ethyl]-3-(trifluoromethyl)benzenesulfonamide
CID 119972929
N-[2-[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]ethyl]carbamate
CID 57458076
N-(2-amino-2-methylpropyl)-4-fluorobenzenesulfonamide;hydrochloride
CID 119988167
5-(benzenesulfonyl)-N-(2-piperidin-4-ylethyl)-2-(trifluoromethyl)benzenesulfonamide
CID 57430534
4-chloro-N-[2-(cyclopropylamino)ethyl]-3-(trifluoromethyl)benzenesulfonamide
CID 62665527
4-fluoro-N-[2-(4-fluorophenoxy)ethyl]benzenesulfonamide
CID 3127035
4-fluoro-N-(5-iodopentyl)benzenesulfonamide
CID 107322828
4-fluoro-N-(2-methylsulfinylethyl)benzenesulfonamide
CID 115631989

Frequently Asked Questions

What is the IUPAC name of N-[2-[3,4-bis(trifluoromethyl)anilino]ethyl]-4-fluorobenzenesulfonamide?
The IUPAC name of N-[2-[3,4-bis(trifluoromethyl)anilino]ethyl]-4-fluorobenzenesulfonamide (CID 137462583) is N-[2-[3,4-bis(trifluoromethyl)anilino]ethyl]-4-fluorobenzenesulfonamide.
What is the SMILES notation for N-[2-[3,4-bis(trifluoromethyl)anilino]ethyl]-4-fluorobenzenesulfonamide?
The canonical SMILES for N-[2-[3,4-bis(trifluoromethyl)anilino]ethyl]-4-fluorobenzenesulfonamide is O=S(=O)(NCCNc1ccc(C(F)(F)F)c(C(F)(F)F)c1)c1ccc(F)cc1.
What is the InChIKey of N-[2-[3,4-bis(trifluoromethyl)anilino]ethyl]-4-fluorobenzenesulfonamide?
The InChIKey is SRVRZGMFBHEGSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F7N2O2S/c17-10-1-4-12(5-2-10)28(26,27)25-8-7-24-11-3-6-13(15(18,19)20)14(9-11)16(21,22)23/h1-6,9,24-25H,7-8H2.
What are the key properties of N-[2-[3,4-bis(trifluoromethyl)anilino]ethyl]-4-fluorobenzenesulfonamide?
N-[2-[3,4-bis(trifluoromethyl)anilino]ethyl]-4-fluorobenzenesulfonamide has a molecular weight of 430.35 g/mol, XLogP of 4.25, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3,4-bis(trifluoromethyl)anilino]ethyl]-4-fluorobenzenesulfonamide is sourced from PubChem (CID 137462583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).