3-methyl-4-pyrrol-1-yl-N-[3-(trifluoromethyl)phenyl]sulfonylbenzamide

C19H15F3N2O3S — CID 110166763

IUPAC3-methyl-4-pyrrol-1-yl-N-[3-(trifluoromethyl)phenyl]sulfonylbenzamide
SMILESCc1cc(C(=O)NS(=O)(=O)c2cccc(C(F)(F)F)c2)ccc1-n1cccc1
InChIInChI=1S/C19H15F3N2O3S/c1-13-11-14(7-8-17(13)24-9-2-3-10-24)18(25)23-28(26,27)16-6-4-5-15(12-16)19(20,21)22/h2-12H,1H3,(H,23,25)
InChIKeyKYRIGMHLHVJOLL-UHFFFAOYSA-N
MW408.40 g/mol
LogP3.92
Rot. Bonds4

About 3-methyl-4-pyrrol-1-yl-N-[3-(trifluoromethyl)phenyl]sulfonylbenzamide

3-methyl-4-pyrrol-1-yl-N-[3-(trifluoromethyl)phenyl]sulfonylbenzamide (PubChem CID 110166763) has the molecular formula C19H15F3N2O3S and a molecular weight of 408.40 g/mol. Its IUPAC name is 3-methyl-4-pyrrol-1-yl-N-[3-(trifluoromethyl)phenyl]sulfonylbenzamide.

Molecular Properties

Compound Name3-methyl-4-pyrrol-1-yl-N-[3-(trifluoromethyl)phenyl]sulfonylbenzamide
PubChem CID110166763
Molecular FormulaC19H15F3N2O3S
Molecular Weight408.40 g/mol
Exact Mass408.08
IUPAC Name3-methyl-4-pyrrol-1-yl-N-[3-(trifluoromethyl)phenyl]sulfonylbenzamide
SMILESCc1cc(C(=O)NS(=O)(=O)c2cccc(C(F)(F)F)c2)ccc1-n1cccc1
InChIInChI=1S/C19H15F3N2O3S/c1-13-11-14(7-8-17(13)24-9-2-3-10-24)18(25)23-28(26,27)16-6-4-5-15(12-16)19(20,21)22/h2-12H,1H3,(H,23,25)
InChIKeyKYRIGMHLHVJOLL-UHFFFAOYSA-N
XLogP3.92
TPSA68.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.40
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-methyl-3-pyrrol-1-yl-N-[3-(trifluoromethyl)phenyl]sulfonylbenzamide
CID 110166762
N-methylsulfonyl-3-(trifluoromethyl)benzamide
CID 47232687
3-(pyrazol-1-ylmethyl)-N-[3-(trifluoromethyl)phenyl]sulfonylbenzamide
CID 110166764
1-methyl-3-[3-(trifluoromethyl)phenyl]sulfonylurea
CID 23548404
(4-methyl-3-pyrrol-1-ylphenyl)-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
CID 16594122
methyl 3-methyl-4-[[3-(trifluoromethyl)phenyl]sulfonylamino]benzoate
CID 24651236
N-(3-chloro-2-methylphenyl)sulfonyl-4-methyl-3-pyrrol-1-ylbenzamide
CID 110166689
N-(3,4-dimethylphenyl)sulfonyl-3,4-dimethylbenzamide
CID 19023194
N-[2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]benzenesulfonamide
CID 3780778
4-[(2-fluorophenyl)methoxy]-N-[3-(trifluoromethyl)phenyl]sulfonylbenzamide
CID 110166788
4-[[3-(trifluoromethyl)phenyl]sulfonylamino]benzoic acid
CID 697781
4-chloro-N'-[3-(trifluoromethyl)phenyl]sulfonylbenzohydrazide
CID 8500429

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-pyrrol-1-yl-N-[3-(trifluoromethyl)phenyl]sulfonylbenzamide?
The IUPAC name of 3-methyl-4-pyrrol-1-yl-N-[3-(trifluoromethyl)phenyl]sulfonylbenzamide (CID 110166763) is 3-methyl-4-pyrrol-1-yl-N-[3-(trifluoromethyl)phenyl]sulfonylbenzamide.
What is the SMILES notation for 3-methyl-4-pyrrol-1-yl-N-[3-(trifluoromethyl)phenyl]sulfonylbenzamide?
The canonical SMILES for 3-methyl-4-pyrrol-1-yl-N-[3-(trifluoromethyl)phenyl]sulfonylbenzamide is Cc1cc(C(=O)NS(=O)(=O)c2cccc(C(F)(F)F)c2)ccc1-n1cccc1.
What is the InChIKey of 3-methyl-4-pyrrol-1-yl-N-[3-(trifluoromethyl)phenyl]sulfonylbenzamide?
The InChIKey is KYRIGMHLHVJOLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3N2O3S/c1-13-11-14(7-8-17(13)24-9-2-3-10-24)18(25)23-28(26,27)16-6-4-5-15(12-16)19(20,21)22/h2-12H,1H3,(H,23,25).
What are the key properties of 3-methyl-4-pyrrol-1-yl-N-[3-(trifluoromethyl)phenyl]sulfonylbenzamide?
3-methyl-4-pyrrol-1-yl-N-[3-(trifluoromethyl)phenyl]sulfonylbenzamide has a molecular weight of 408.40 g/mol, XLogP of 3.92, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-pyrrol-1-yl-N-[3-(trifluoromethyl)phenyl]sulfonylbenzamide is sourced from PubChem (CID 110166763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).