N-(3,4-dimethyl-2-pyrrol-1-ylphenyl)-3-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]sulfonylbenzenesulfonamide

C26H20F6N2O4S2 — CID 46373019

IUPACN-(3,4-dimethyl-2-pyrrol-1-ylphenyl)-3-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]sulfonylbenzenesulfonamide
SMILESCc1ccc(N(S(=O)(=O)c2cccc(C(F)(F)F)c2)S(=O)(=O)c2cccc(C(F)(F)F)c2)c(-n2cccc2)c1C
InChIInChI=1S/C26H20F6N2O4S2/c1-17-11-12-23(24(18(17)2)33-13-3-4-14-33)34(39(35,36)21-9-5-7-19(15-21)25(27,28)29)40(37,38)22-10-6-8-20(16-22)26(30,31)32/h3-16H,1-2H3
InChIKeyYCMZYNOOEPLELE-UHFFFAOYSA-N
MW602.58 g/mol
LogP6.72
Rot. Bonds6

About N-(3,4-dimethyl-2-pyrrol-1-ylphenyl)-3-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]sulfonylbenzenesulfonamide

N-(3,4-dimethyl-2-pyrrol-1-ylphenyl)-3-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]sulfonylbenzenesulfonamide (PubChem CID 46373019) has the molecular formula C26H20F6N2O4S2 and a molecular weight of 602.58 g/mol. Its IUPAC name is N-(3,4-dimethyl-2-pyrrol-1-ylphenyl)-3-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]sulfonylbenzenesulfonamide.

Molecular Properties

Compound NameN-(3,4-dimethyl-2-pyrrol-1-ylphenyl)-3-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]sulfonylbenzenesulfonamide
PubChem CID46373019
Molecular FormulaC26H20F6N2O4S2
Molecular Weight602.58 g/mol
Exact Mass602.08
IUPAC NameN-(3,4-dimethyl-2-pyrrol-1-ylphenyl)-3-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]sulfonylbenzenesulfonamide
SMILESCc1ccc(N(S(=O)(=O)c2cccc(C(F)(F)F)c2)S(=O)(=O)c2cccc(C(F)(F)F)c2)c(-n2cccc2)c1C
InChIInChI=1S/C26H20F6N2O4S2/c1-17-11-12-23(24(18(17)2)33-13-3-4-14-33)34(39(35,36)21-9-5-7-19(15-21)25(27,28)29)40(37,38)22-10-6-8-20(16-22)26(30,31)32/h3-16H,1-2H3
InChIKeyYCMZYNOOEPLELE-UHFFFAOYSA-N
XLogP6.72
TPSA76.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.58
LogP ≤ 56.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N,N-diethyl-3-(trifluoromethyl)benzenesulfonamide
CID 5088839
4-methyl-3-pyrrol-1-yl-N-[3-(trifluoromethyl)phenyl]sulfonylbenzamide
CID 110166762
N-(2,5-dibromo-3-pyridinyl)-3-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]sulfonylbenzenesulfonamide
CID 118163233
N-methyl-N-(1-methylpiperidin-4-yl)-3-(trifluoromethyl)benzenesulfonamide
CID 4986715
3-methyl-4-pyrrol-1-yl-N-[3-(trifluoromethyl)phenyl]sulfonylbenzamide
CID 110166763
(4-methyl-3-pyrrol-1-ylphenyl)-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
CID 16594122
N-methyl-N-[2-(methylamino)ethyl]-3-(trifluoromethyl)benzenesulfonamide;hydrochloride
CID 120718024
1-(2,6-dimethylphenyl)-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 3701613
potassium [3-(trifluoromethyl)phenyl]sulfonylazanide
CID 131721326
CID 70262336
CID 70262336
N-ethyl-N-(2-hydroxy-2-methylpropyl)-3-(trifluoromethyl)benzenesulfonamide
CID 79378419
1-(2,5-dimethylphenyl)-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 5006087

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethyl-2-pyrrol-1-ylphenyl)-3-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]sulfonylbenzenesulfonamide?
The IUPAC name of N-(3,4-dimethyl-2-pyrrol-1-ylphenyl)-3-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]sulfonylbenzenesulfonamide (CID 46373019) is N-(3,4-dimethyl-2-pyrrol-1-ylphenyl)-3-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]sulfonylbenzenesulfonamide.
What is the SMILES notation for N-(3,4-dimethyl-2-pyrrol-1-ylphenyl)-3-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]sulfonylbenzenesulfonamide?
The canonical SMILES for N-(3,4-dimethyl-2-pyrrol-1-ylphenyl)-3-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]sulfonylbenzenesulfonamide is Cc1ccc(N(S(=O)(=O)c2cccc(C(F)(F)F)c2)S(=O)(=O)c2cccc(C(F)(F)F)c2)c(-n2cccc2)c1C.
What is the InChIKey of N-(3,4-dimethyl-2-pyrrol-1-ylphenyl)-3-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]sulfonylbenzenesulfonamide?
The InChIKey is YCMZYNOOEPLELE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F6N2O4S2/c1-17-11-12-23(24(18(17)2)33-13-3-4-14-33)34(39(35,36)21-9-5-7-19(15-21)25(27,28)29)40(37,38)22-10-6-8-20(16-22)26(30,31)32/h3-16H,1-2H3.
What are the key properties of N-(3,4-dimethyl-2-pyrrol-1-ylphenyl)-3-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]sulfonylbenzenesulfonamide?
N-(3,4-dimethyl-2-pyrrol-1-ylphenyl)-3-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]sulfonylbenzenesulfonamide has a molecular weight of 602.58 g/mol, XLogP of 6.72, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethyl-2-pyrrol-1-ylphenyl)-3-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]sulfonylbenzenesulfonamide is sourced from PubChem (CID 46373019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).