N-[1-[4-(1-aminoethyl)-2-fluorophenyl]-5-oxo-2H-pyrrol-4-yl]-2-(5-chlorothiophen-2-yl)ethanesulfonamide

C18H19ClFN3O3S2 — CID 90757330

IUPACN-[1-[4-(1-aminoethyl)-2-fluorophenyl]-5-oxo-2H-pyrrol-4-yl]-2-(5-chlorothiophen-2-yl)ethanesulfonamide
SMILESCC(N)c1ccc(N2CC=C(NS(=O)(=O)CCc3ccc(Cl)s3)C2=O)c(F)c1
InChIInChI=1S/C18H19ClFN3O3S2/c1-11(21)12-2-4-16(14(20)10-12)23-8-6-15(18(23)24)22-28(25,26)9-7-13-3-5-17(19)27-13/h2-6,10-11,22H,7-9,21H2,1H3
InChIKeyJJNLZLHNTFKMEG-UHFFFAOYSA-N
MW443.95 g/mol
LogP2.95
Rot. Bonds7

About N-[1-[4-(1-aminoethyl)-2-fluorophenyl]-5-oxo-2H-pyrrol-4-yl]-2-(5-chlorothiophen-2-yl)ethanesulfonamide

N-[1-[4-(1-aminoethyl)-2-fluorophenyl]-5-oxo-2H-pyrrol-4-yl]-2-(5-chlorothiophen-2-yl)ethanesulfonamide (PubChem CID 90757330) has the molecular formula C18H19ClFN3O3S2 and a molecular weight of 443.95 g/mol. Its IUPAC name is N-[1-[4-(1-aminoethyl)-2-fluorophenyl]-5-oxo-2H-pyrrol-4-yl]-2-(5-chlorothiophen-2-yl)ethanesulfonamide.

Molecular Properties

Compound NameN-[1-[4-(1-aminoethyl)-2-fluorophenyl]-5-oxo-2H-pyrrol-4-yl]-2-(5-chlorothiophen-2-yl)ethanesulfonamide
PubChem CID90757330
Molecular FormulaC18H19ClFN3O3S2
Molecular Weight443.95 g/mol
Exact Mass443.05
IUPAC NameN-[1-[4-(1-aminoethyl)-2-fluorophenyl]-5-oxo-2H-pyrrol-4-yl]-2-(5-chlorothiophen-2-yl)ethanesulfonamide
SMILESCC(N)c1ccc(N2CC=C(NS(=O)(=O)CCc3ccc(Cl)s3)C2=O)c(F)c1
InChIInChI=1S/C18H19ClFN3O3S2/c1-11(21)12-2-4-16(14(20)10-12)23-8-6-15(18(23)24)22-28(25,26)9-7-13-3-5-17(19)27-13/h2-6,10-11,22H,7-9,21H2,1H3
InChIKeyJJNLZLHNTFKMEG-UHFFFAOYSA-N
XLogP2.95
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.95
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(5-chlorothiophen-2-yl)-N-[1-[4-[1-(dimethylamino)propyl]-2-fluorophenyl]-5-oxo-2H-pyrrol-4-yl]ethanesulfonamide
CID 91035988
4-[4-[2-(5-chlorothiophen-2-yl)ethylsulfonylamino]-5-oxo-2H-pyrrol-1-yl]-3-fluorobenzamide
CID 91171182
2-(5-chlorothiophen-2-yl)-N-[1-(4-cyano-2-fluorophenyl)-5-oxo-2H-pyrrol-4-yl]ethanesulfonamide
CID 91539648
2-(5-chlorothiophen-2-yl)-N-[1-[2-fluoro-4-(2-nitrophenyl)phenyl]-5-oxo-2H-pyrrol-4-yl]ethanesulfonamide
CID 90812145
4-[4-[2-(5-chlorothiophen-2-yl)ethylsulfonylamino]-5-oxo-2H-pyrrol-1-yl]-3-fluoro-N-(3-hydroxypropyl)-N-methylbenzamide
CID 91611479
4-[4-[2-(5-chlorothiophen-2-yl)ethylsulfonylamino]-5-oxo-2H-pyrrol-1-yl]-3-fluoro-N-methyl-N-prop-2-enylbenzamide
CID 91467555
4-[4-[2-(5-chlorothiophen-2-yl)ethylsulfonylamino]-5-oxo-2H-pyrrol-1-yl]-3-fluoro-N-methyl-N-(pyridin-4-ylmethyl)benzamide
CID 90768475
2-(5-chlorothiophen-2-yl)-N-[1-[(3R)-3-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl]-5-oxo-2H-pyrrol-4-yl]ethanesulfonamide
CID 90899559
4-[4-[2-(5-chlorothiophen-2-yl)propylsulfonylamino]-5-oxo-2H-pyrrol-1-yl]-3-fluoro-N,N-dimethylbenzamide
CID 91506939
2-(5-chlorothiophen-2-yl)-N-[1-[4-[1-(dimethylamino)ethyl]-2,6-difluorophenyl]-5-oxo-2H-pyrrol-4-yl]propane-1-sulfonamide
CID 91091347
2-[2-(5-chlorothiophen-2-yl)ethylsulfonylamino]acetic acid
CID 73356503
2-(4-chlorophenyl)-N-[5-oxo-1-[(2R)-1-oxo-1-piperidin-1-ylpropan-2-yl]-2H-pyrrol-4-yl]ethanesulfonamide
CID 91524101

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(1-aminoethyl)-2-fluorophenyl]-5-oxo-2H-pyrrol-4-yl]-2-(5-chlorothiophen-2-yl)ethanesulfonamide?
The IUPAC name of N-[1-[4-(1-aminoethyl)-2-fluorophenyl]-5-oxo-2H-pyrrol-4-yl]-2-(5-chlorothiophen-2-yl)ethanesulfonamide (CID 90757330) is N-[1-[4-(1-aminoethyl)-2-fluorophenyl]-5-oxo-2H-pyrrol-4-yl]-2-(5-chlorothiophen-2-yl)ethanesulfonamide.
What is the SMILES notation for N-[1-[4-(1-aminoethyl)-2-fluorophenyl]-5-oxo-2H-pyrrol-4-yl]-2-(5-chlorothiophen-2-yl)ethanesulfonamide?
The canonical SMILES for N-[1-[4-(1-aminoethyl)-2-fluorophenyl]-5-oxo-2H-pyrrol-4-yl]-2-(5-chlorothiophen-2-yl)ethanesulfonamide is CC(N)c1ccc(N2CC=C(NS(=O)(=O)CCc3ccc(Cl)s3)C2=O)c(F)c1.
What is the InChIKey of N-[1-[4-(1-aminoethyl)-2-fluorophenyl]-5-oxo-2H-pyrrol-4-yl]-2-(5-chlorothiophen-2-yl)ethanesulfonamide?
The InChIKey is JJNLZLHNTFKMEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClFN3O3S2/c1-11(21)12-2-4-16(14(20)10-12)23-8-6-15(18(23)24)22-28(25,26)9-7-13-3-5-17(19)27-13/h2-6,10-11,22H,7-9,21H2,1H3.
What are the key properties of N-[1-[4-(1-aminoethyl)-2-fluorophenyl]-5-oxo-2H-pyrrol-4-yl]-2-(5-chlorothiophen-2-yl)ethanesulfonamide?
N-[1-[4-(1-aminoethyl)-2-fluorophenyl]-5-oxo-2H-pyrrol-4-yl]-2-(5-chlorothiophen-2-yl)ethanesulfonamide has a molecular weight of 443.95 g/mol, XLogP of 2.95, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(1-aminoethyl)-2-fluorophenyl]-5-oxo-2H-pyrrol-4-yl]-2-(5-chlorothiophen-2-yl)ethanesulfonamide is sourced from PubChem (CID 90757330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).