4-amino-N-(1-benzothiophen-2-yl)-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]benzenesulfonamide

C22H16F4N2O2S2 — CID 66907678

IUPAC4-amino-N-(1-benzothiophen-2-yl)-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]benzenesulfonamide
SMILESNc1ccc(S(=O)(=O)N(Cc2ccc(F)c(C(F)(F)F)c2)c2cc3ccccc3s2)cc1
InChIInChI=1S/C22H16F4N2O2S2/c23-19-10-5-14(11-18(19)22(24,25)26)13-28(21-12-15-3-1-2-4-20(15)31-21)32(29,30)17-8-6-16(27)7-9-17/h1-12H,13,27H2
InChIKeyNLEMVGFLHPNOJN-UHFFFAOYSA-N
MW480.51 g/mol
LogP6.04
Rot. Bonds5

About 4-amino-N-(1-benzothiophen-2-yl)-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]benzenesulfonamide

4-amino-N-(1-benzothiophen-2-yl)-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]benzenesulfonamide (PubChem CID 66907678) has the molecular formula C22H16F4N2O2S2 and a molecular weight of 480.51 g/mol. Its IUPAC name is 4-amino-N-(1-benzothiophen-2-yl)-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-amino-N-(1-benzothiophen-2-yl)-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]benzenesulfonamide
PubChem CID66907678
Molecular FormulaC22H16F4N2O2S2
Molecular Weight480.51 g/mol
Exact Mass480.06
IUPAC Name4-amino-N-(1-benzothiophen-2-yl)-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]benzenesulfonamide
SMILESNc1ccc(S(=O)(=O)N(Cc2ccc(F)c(C(F)(F)F)c2)c2cc3ccccc3s2)cc1
InChIInChI=1S/C22H16F4N2O2S2/c23-19-10-5-14(11-18(19)22(24,25)26)13-28(21-12-15-3-1-2-4-20(15)31-21)32(29,30)17-8-6-16(27)7-9-17/h1-12H,13,27H2
InChIKeyNLEMVGFLHPNOJN-UHFFFAOYSA-N
XLogP6.04
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.51
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-N-(1-benzothiophen-2-yl)-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]benzenesulfonamide?
The IUPAC name of 4-amino-N-(1-benzothiophen-2-yl)-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]benzenesulfonamide (CID 66907678) is 4-amino-N-(1-benzothiophen-2-yl)-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]benzenesulfonamide.
What is the SMILES notation for 4-amino-N-(1-benzothiophen-2-yl)-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]benzenesulfonamide?
The canonical SMILES for 4-amino-N-(1-benzothiophen-2-yl)-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]benzenesulfonamide is Nc1ccc(S(=O)(=O)N(Cc2ccc(F)c(C(F)(F)F)c2)c2cc3ccccc3s2)cc1.
What is the InChIKey of 4-amino-N-(1-benzothiophen-2-yl)-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]benzenesulfonamide?
The InChIKey is NLEMVGFLHPNOJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F4N2O2S2/c23-19-10-5-14(11-18(19)22(24,25)26)13-28(21-12-15-3-1-2-4-20(15)31-21)32(29,30)17-8-6-16(27)7-9-17/h1-12H,13,27H2.
What are the key properties of 4-amino-N-(1-benzothiophen-2-yl)-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]benzenesulfonamide?
4-amino-N-(1-benzothiophen-2-yl)-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]benzenesulfonamide has a molecular weight of 480.51 g/mol, XLogP of 6.04, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-(1-benzothiophen-2-yl)-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]benzenesulfonamide is sourced from PubChem (CID 66907678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).