N-methyl-3-(1-propan-2-ylimidazol-4-yl)-1-[4-(trifluoromethyl)phenyl]indole-5-sulfonamide

C22H21F3N4O2S — CID 171514560

IUPACN-methyl-3-(1-propan-2-ylimidazol-4-yl)-1-[4-(trifluoromethyl)phenyl]indole-5-sulfonamide
SMILESCNS(=O)(=O)c1ccc2c(c1)c(-c1cn(C(C)C)cn1)cn2-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H21F3N4O2S/c1-14(2)28-12-20(27-13-28)19-11-29(16-6-4-15(5-7-16)22(23,24)25)21-9-8-17(10-18(19)21)32(30,31)26-3/h4-14,26H,1-3H3
InChIKeyZAILVNTYIDWPEW-UHFFFAOYSA-N
MW462.50 g/mol
LogP5.00
Rot. Bonds5

About N-methyl-3-(1-propan-2-ylimidazol-4-yl)-1-[4-(trifluoromethyl)phenyl]indole-5-sulfonamide

N-methyl-3-(1-propan-2-ylimidazol-4-yl)-1-[4-(trifluoromethyl)phenyl]indole-5-sulfonamide (PubChem CID 171514560) has the molecular formula C22H21F3N4O2S and a molecular weight of 462.50 g/mol. Its IUPAC name is N-methyl-3-(1-propan-2-ylimidazol-4-yl)-1-[4-(trifluoromethyl)phenyl]indole-5-sulfonamide.

Molecular Properties

Compound NameN-methyl-3-(1-propan-2-ylimidazol-4-yl)-1-[4-(trifluoromethyl)phenyl]indole-5-sulfonamide
PubChem CID171514560
Molecular FormulaC22H21F3N4O2S
Molecular Weight462.50 g/mol
Exact Mass462.13
IUPAC NameN-methyl-3-(1-propan-2-ylimidazol-4-yl)-1-[4-(trifluoromethyl)phenyl]indole-5-sulfonamide
SMILESCNS(=O)(=O)c1ccc2c(c1)c(-c1cn(C(C)C)cn1)cn2-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H21F3N4O2S/c1-14(2)28-12-20(27-13-28)19-11-29(16-6-4-15(5-7-16)22(23,24)25)21-9-8-17(10-18(19)21)32(30,31)26-3/h4-14,26H,1-3H3
InChIKeyZAILVNTYIDWPEW-UHFFFAOYSA-N
XLogP5.00
TPSA68.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.50
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-tert-butylphenyl)-N-methyl-3-(1-methylimidazol-4-yl)indole-5-sulfonamide
CID 171514607
3-(2-fluorophenyl)-N-methyl-1-[4-(trifluoromethyl)phenyl]indole-5-sulfonamide
CID 171514609
3-(3-fluoroazetidin-1-yl)-N-methyl-1-[4-(trifluoromethyl)phenyl]indole-5-sulfonamide
CID 171514593
2-fluoro-N-[3-(1-methylimidazol-4-yl)-1-[4-(trifluoromethyl)phenyl]indol-5-yl]prop-2-enamide
CID 171514621
3-(1-cyclopropylimidazol-4-yl)-N-methyl-4-[[4-(trifluoromethyl)phenyl]methyl]benzenesulfonamide
CID 160573067
N-[3-[1-(2-methoxyethyl)imidazol-4-yl]-1-[4-(trifluoromethyl)phenyl]indol-5-yl]prop-2-enamide
CID 171514620
2-methyl-7-methylsulfonyl-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole
CID 157038056
N,3,3-trimethyl-2-oxo-1-[4-(trifluoromethyl)phenyl]indole-5-sulfonamide
CID 171786914
N-methyl-3-(1-methylimidazol-4-yl)-4-[[3-methyl-5-(trifluoromethyl)-2-pyridinyl]amino]benzenesulfonamide
CID 163393358
N-methyl-3-(1-methylimidazol-4-yl)-4-[[6-(trifluoromethyl)pyridazin-3-yl]amino]benzenesulfonamide
CID 155342881
N-methyl-2-oxo-1-[5-(trifluoromethyl)-2-pyridinyl]-3H-indole-5-sulfonamide
CID 171786919
N-methyl-4-[3-(4-methylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
CID 162601630

Frequently Asked Questions

What is the IUPAC name of N-methyl-3-(1-propan-2-ylimidazol-4-yl)-1-[4-(trifluoromethyl)phenyl]indole-5-sulfonamide?
The IUPAC name of N-methyl-3-(1-propan-2-ylimidazol-4-yl)-1-[4-(trifluoromethyl)phenyl]indole-5-sulfonamide (CID 171514560) is N-methyl-3-(1-propan-2-ylimidazol-4-yl)-1-[4-(trifluoromethyl)phenyl]indole-5-sulfonamide.
What is the SMILES notation for N-methyl-3-(1-propan-2-ylimidazol-4-yl)-1-[4-(trifluoromethyl)phenyl]indole-5-sulfonamide?
The canonical SMILES for N-methyl-3-(1-propan-2-ylimidazol-4-yl)-1-[4-(trifluoromethyl)phenyl]indole-5-sulfonamide is CNS(=O)(=O)c1ccc2c(c1)c(-c1cn(C(C)C)cn1)cn2-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-methyl-3-(1-propan-2-ylimidazol-4-yl)-1-[4-(trifluoromethyl)phenyl]indole-5-sulfonamide?
The InChIKey is ZAILVNTYIDWPEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N4O2S/c1-14(2)28-12-20(27-13-28)19-11-29(16-6-4-15(5-7-16)22(23,24)25)21-9-8-17(10-18(19)21)32(30,31)26-3/h4-14,26H,1-3H3.
What are the key properties of N-methyl-3-(1-propan-2-ylimidazol-4-yl)-1-[4-(trifluoromethyl)phenyl]indole-5-sulfonamide?
N-methyl-3-(1-propan-2-ylimidazol-4-yl)-1-[4-(trifluoromethyl)phenyl]indole-5-sulfonamide has a molecular weight of 462.50 g/mol, XLogP of 5.00, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-(1-propan-2-ylimidazol-4-yl)-1-[4-(trifluoromethyl)phenyl]indole-5-sulfonamide is sourced from PubChem (CID 171514560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).