N-[4-[1-[5-(4-bromobenzoyl)-1H-pyrrol-2-yl]ethyl]-3-fluorophenyl]methanesulfonamide

C20H18BrFN2O3S — CID 23285798

IUPACN-[4-[1-[5-(4-bromobenzoyl)-1H-pyrrol-2-yl]ethyl]-3-fluorophenyl]methanesulfonamide
SMILESCC(c1ccc(C(=O)c2ccc(Br)cc2)[nH]1)c1ccc(NS(C)(=O)=O)cc1F
InChIInChI=1S/C20H18BrFN2O3S/c1-12(16-8-7-15(11-17(16)22)24-28(2,26)27)18-9-10-19(23-18)20(25)13-3-5-14(21)6-4-13/h3-12,23-24H,1-2H3
InChIKeyZTTRTWZWANIHFV-UHFFFAOYSA-N
MW465.34 g/mol
LogP4.67
Rot. Bonds6

About N-[4-[1-[5-(4-bromobenzoyl)-1H-pyrrol-2-yl]ethyl]-3-fluorophenyl]methanesulfonamide

N-[4-[1-[5-(4-bromobenzoyl)-1H-pyrrol-2-yl]ethyl]-3-fluorophenyl]methanesulfonamide (PubChem CID 23285798) has the molecular formula C20H18BrFN2O3S and a molecular weight of 465.34 g/mol. Its IUPAC name is N-[4-[1-[5-(4-bromobenzoyl)-1H-pyrrol-2-yl]ethyl]-3-fluorophenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[1-[5-(4-bromobenzoyl)-1H-pyrrol-2-yl]ethyl]-3-fluorophenyl]methanesulfonamide
PubChem CID23285798
Molecular FormulaC20H18BrFN2O3S
Molecular Weight465.34 g/mol
Exact Mass464.02
IUPAC NameN-[4-[1-[5-(4-bromobenzoyl)-1H-pyrrol-2-yl]ethyl]-3-fluorophenyl]methanesulfonamide
SMILESCC(c1ccc(C(=O)c2ccc(Br)cc2)[nH]1)c1ccc(NS(C)(=O)=O)cc1F
InChIInChI=1S/C20H18BrFN2O3S/c1-12(16-8-7-15(11-17(16)22)24-28(2,26)27)18-9-10-19(23-18)20(25)13-3-5-14(21)6-4-13/h3-12,23-24H,1-2H3
InChIKeyZTTRTWZWANIHFV-UHFFFAOYSA-N
XLogP4.67
TPSA79.03 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.34
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[3-fluoro-4-[1-[5-(4-methoxy-2-methylbenzoyl)-1H-pyrrol-2-yl]ethyl]phenyl]methanesulfonamide
CID 23285855
2-(4-ethoxybenzoyl)-5-[1-[2-fluoro-4-(sulfamoylamino)phenyl]ethyl]-1H-pyrrole
CID 23286042
N-[4-[1-(5-benzoyl-1H-pyrrol-2-yl)ethyl]-3-chlorophenyl]methanesulfonamide
CID 23285808
N-[3-chloro-4-[1-[5-(4-chlorobenzoyl)-4-methyl-1H-pyrrol-2-yl]ethyl]phenyl]methanesulfonamide
CID 23286031
N-[3-fluoro-4-[1-[4-methyl-5-[4-(trifluoromethyl)benzoyl]-1H-pyrrol-2-yl]ethyl]phenyl]ethanesulfonamide
CID 23286016
N-[3-chloro-4-[1-[4-methyl-5-(4-methylbenzoyl)-1H-pyrrol-2-yl]ethyl]phenyl]methanesulfonamide
CID 23286002
2-benzoyl-5-[1-[2,3-difluoro-4-(sulfamoylamino)phenyl]ethyl]-1H-pyrrole
CID 70257412
N-[4-(4-bromo-2-methylbenzoyl)phenyl]methanesulfonamide
CID 43629655
N-(3,4-difluorophenyl)-4-(methanesulfonamido)benzamide
CID 1265569
2-[[3-fluoro-4-[1-[4-methyl-5-(4-methylbenzenecarbothioyl)-1H-pyrrol-2-yl]ethyl]phenyl]sulfamoyl]ethyl acetate
CID 23285865
[2-fluoro-4-(methanesulfonamido)phenyl]boronic acid
CID 163339184
N-[4-(4-methylsulfanylbenzoyl)phenyl]methanesulfonamide
CID 79212173

Frequently Asked Questions

What is the IUPAC name of N-[4-[1-[5-(4-bromobenzoyl)-1H-pyrrol-2-yl]ethyl]-3-fluorophenyl]methanesulfonamide?
The IUPAC name of N-[4-[1-[5-(4-bromobenzoyl)-1H-pyrrol-2-yl]ethyl]-3-fluorophenyl]methanesulfonamide (CID 23285798) is N-[4-[1-[5-(4-bromobenzoyl)-1H-pyrrol-2-yl]ethyl]-3-fluorophenyl]methanesulfonamide.
What is the SMILES notation for N-[4-[1-[5-(4-bromobenzoyl)-1H-pyrrol-2-yl]ethyl]-3-fluorophenyl]methanesulfonamide?
The canonical SMILES for N-[4-[1-[5-(4-bromobenzoyl)-1H-pyrrol-2-yl]ethyl]-3-fluorophenyl]methanesulfonamide is CC(c1ccc(C(=O)c2ccc(Br)cc2)[nH]1)c1ccc(NS(C)(=O)=O)cc1F.
What is the InChIKey of N-[4-[1-[5-(4-bromobenzoyl)-1H-pyrrol-2-yl]ethyl]-3-fluorophenyl]methanesulfonamide?
The InChIKey is ZTTRTWZWANIHFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrFN2O3S/c1-12(16-8-7-15(11-17(16)22)24-28(2,26)27)18-9-10-19(23-18)20(25)13-3-5-14(21)6-4-13/h3-12,23-24H,1-2H3.
What are the key properties of N-[4-[1-[5-(4-bromobenzoyl)-1H-pyrrol-2-yl]ethyl]-3-fluorophenyl]methanesulfonamide?
N-[4-[1-[5-(4-bromobenzoyl)-1H-pyrrol-2-yl]ethyl]-3-fluorophenyl]methanesulfonamide has a molecular weight of 465.34 g/mol, XLogP of 4.67, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1-[5-(4-bromobenzoyl)-1H-pyrrol-2-yl]ethyl]-3-fluorophenyl]methanesulfonamide is sourced from PubChem (CID 23285798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).