N-[3-fluoro-4-[1-[4-methyl-5-[4-(trifluoromethyl)benzoyl]-1H-pyrrol-2-yl]ethyl]phenyl]ethanesulfonamide

C23H22F4N2O3S — CID 23286016

IUPACN-[3-fluoro-4-[1-[4-methyl-5-[4-(trifluoromethyl)benzoyl]-1H-pyrrol-2-yl]ethyl]phenyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1ccc(C(C)c2cc(C)c(C(=O)c3ccc(C(F)(F)F)cc3)[nH]2)c(F)c1
InChIInChI=1S/C23H22F4N2O3S/c1-4-33(31,32)29-17-9-10-18(19(24)12-17)14(3)20-11-13(2)21(28-20)22(30)15-5-7-16(8-6-15)23(25,26)27/h5-12,14,28-29H,4H2,1-3H3
InChIKeyIWSRDWOGIJDXRI-UHFFFAOYSA-N
MW482.50 g/mol
LogP5.63
Rot. Bonds7

About N-[3-fluoro-4-[1-[4-methyl-5-[4-(trifluoromethyl)benzoyl]-1H-pyrrol-2-yl]ethyl]phenyl]ethanesulfonamide

N-[3-fluoro-4-[1-[4-methyl-5-[4-(trifluoromethyl)benzoyl]-1H-pyrrol-2-yl]ethyl]phenyl]ethanesulfonamide (PubChem CID 23286016) has the molecular formula C23H22F4N2O3S and a molecular weight of 482.50 g/mol. Its IUPAC name is N-[3-fluoro-4-[1-[4-methyl-5-[4-(trifluoromethyl)benzoyl]-1H-pyrrol-2-yl]ethyl]phenyl]ethanesulfonamide.

Molecular Properties

Compound NameN-[3-fluoro-4-[1-[4-methyl-5-[4-(trifluoromethyl)benzoyl]-1H-pyrrol-2-yl]ethyl]phenyl]ethanesulfonamide
PubChem CID23286016
Molecular FormulaC23H22F4N2O3S
Molecular Weight482.50 g/mol
Exact Mass482.13
IUPAC NameN-[3-fluoro-4-[1-[4-methyl-5-[4-(trifluoromethyl)benzoyl]-1H-pyrrol-2-yl]ethyl]phenyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1ccc(C(C)c2cc(C)c(C(=O)c3ccc(C(F)(F)F)cc3)[nH]2)c(F)c1
InChIInChI=1S/C23H22F4N2O3S/c1-4-33(31,32)29-17-9-10-18(19(24)12-17)14(3)20-11-13(2)21(28-20)22(30)15-5-7-16(8-6-15)23(25,26)27/h5-12,14,28-29H,4H2,1-3H3
InChIKeyIWSRDWOGIJDXRI-UHFFFAOYSA-N
XLogP5.63
TPSA79.03 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.50
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[4-[1-(5-benzoyl-4-methyl-1H-pyrrol-2-yl)ethyl]-3,5-difluorophenyl]-2-hydroxyethanesulfonamide
CID 23285721
2-[[3-fluoro-4-[1-[4-methyl-5-(4-methylbenzenecarbothioyl)-1H-pyrrol-2-yl]ethyl]phenyl]sulfamoyl]ethyl acetate
CID 23285865
N-[3-chloro-4-[1-[4-methyl-5-(4-methylbenzoyl)-1H-pyrrol-2-yl]ethyl]phenyl]methanesulfonamide
CID 23286002
methyl 3-[[4-[1-[5-(4-chlorobenzoyl)-4-methyl-1H-pyrrol-2-yl]ethyl]phenyl]sulfamoyl]propanoate
CID 23285868
2-(4-ethoxybenzoyl)-5-[1-[2-fluoro-4-(sulfamoylamino)phenyl]ethyl]-1H-pyrrole
CID 23286042
N-[4-[1-[5-(4-bromobenzoyl)-1H-pyrrol-2-yl]ethyl]-3-fluorophenyl]methanesulfonamide
CID 23285798
N-[3-fluoro-4-[1-[5-(4-methoxy-2-methylbenzoyl)-1H-pyrrol-2-yl]ethyl]phenyl]methanesulfonamide
CID 23285855
4-[1-[5-(4-chlorobenzoyl)-4-methyl-1H-pyrrol-2-yl]ethyl]benzoic acid
CID 23285900
N-[4-[1-[3-chloro-4-methyl-5-[4-(trifluoromethyl)benzoyl]-1H-pyrrol-2-yl]ethyl]phenyl]methanesulfonamide
CID 67575238
N-[4-methyl-3-(trifluoromethyl)phenyl]ethanesulfonamide
CID 60705439
N-[4-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]phenyl]ethanesulfonamide
CID 56528764
N-[6-[1-(5-benzoyl-4-methyl-1H-pyrrol-2-yl)ethyl]-3-pyridinyl]methanesulfonamide
CID 23285892

Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-4-[1-[4-methyl-5-[4-(trifluoromethyl)benzoyl]-1H-pyrrol-2-yl]ethyl]phenyl]ethanesulfonamide?
The IUPAC name of N-[3-fluoro-4-[1-[4-methyl-5-[4-(trifluoromethyl)benzoyl]-1H-pyrrol-2-yl]ethyl]phenyl]ethanesulfonamide (CID 23286016) is N-[3-fluoro-4-[1-[4-methyl-5-[4-(trifluoromethyl)benzoyl]-1H-pyrrol-2-yl]ethyl]phenyl]ethanesulfonamide.
What is the SMILES notation for N-[3-fluoro-4-[1-[4-methyl-5-[4-(trifluoromethyl)benzoyl]-1H-pyrrol-2-yl]ethyl]phenyl]ethanesulfonamide?
The canonical SMILES for N-[3-fluoro-4-[1-[4-methyl-5-[4-(trifluoromethyl)benzoyl]-1H-pyrrol-2-yl]ethyl]phenyl]ethanesulfonamide is CCS(=O)(=O)Nc1ccc(C(C)c2cc(C)c(C(=O)c3ccc(C(F)(F)F)cc3)[nH]2)c(F)c1.
What is the InChIKey of N-[3-fluoro-4-[1-[4-methyl-5-[4-(trifluoromethyl)benzoyl]-1H-pyrrol-2-yl]ethyl]phenyl]ethanesulfonamide?
The InChIKey is IWSRDWOGIJDXRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F4N2O3S/c1-4-33(31,32)29-17-9-10-18(19(24)12-17)14(3)20-11-13(2)21(28-20)22(30)15-5-7-16(8-6-15)23(25,26)27/h5-12,14,28-29H,4H2,1-3H3.
What are the key properties of N-[3-fluoro-4-[1-[4-methyl-5-[4-(trifluoromethyl)benzoyl]-1H-pyrrol-2-yl]ethyl]phenyl]ethanesulfonamide?
N-[3-fluoro-4-[1-[4-methyl-5-[4-(trifluoromethyl)benzoyl]-1H-pyrrol-2-yl]ethyl]phenyl]ethanesulfonamide has a molecular weight of 482.50 g/mol, XLogP of 5.63, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-fluoro-4-[1-[4-methyl-5-[4-(trifluoromethyl)benzoyl]-1H-pyrrol-2-yl]ethyl]phenyl]ethanesulfonamide is sourced from PubChem (CID 23286016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).