2-[[3-fluoro-4-[1-[4-methyl-5-(4-methylbenzenecarbothioyl)-1H-pyrrol-2-yl]ethyl]phenyl]sulfamoyl]ethyl acetate

C25H27FN2O4S2 — CID 23285865

IUPAC2-[[3-fluoro-4-[1-[4-methyl-5-(4-methylbenzenecarbothioyl)-1H-pyrrol-2-yl]ethyl]phenyl]sulfamoyl]ethyl acetate
SMILESCC(=O)OCCS(=O)(=O)Nc1ccc(C(C)c2cc(C)c(C(=S)c3ccc(C)cc3)[nH]2)c(F)c1
InChIInChI=1S/C25H27FN2O4S2/c1-15-5-7-19(8-6-15)25(33)24-16(2)13-23(27-24)17(3)21-10-9-20(14-22(21)26)28-34(30,31)12-11-32-18(4)29/h5-10,13-14,17,27-28H,11-12H2,1-4H3
InChIKeyBJFTXBDDWCUOOW-UHFFFAOYSA-N
MW502.63 g/mol
LogP4.99
Rot. Bonds9

About 2-[[3-fluoro-4-[1-[4-methyl-5-(4-methylbenzenecarbothioyl)-1H-pyrrol-2-yl]ethyl]phenyl]sulfamoyl]ethyl acetate

2-[[3-fluoro-4-[1-[4-methyl-5-(4-methylbenzenecarbothioyl)-1H-pyrrol-2-yl]ethyl]phenyl]sulfamoyl]ethyl acetate (PubChem CID 23285865) has the molecular formula C25H27FN2O4S2 and a molecular weight of 502.63 g/mol. Its IUPAC name is 2-[[3-fluoro-4-[1-[4-methyl-5-(4-methylbenzenecarbothioyl)-1H-pyrrol-2-yl]ethyl]phenyl]sulfamoyl]ethyl acetate.

Molecular Properties

Compound Name2-[[3-fluoro-4-[1-[4-methyl-5-(4-methylbenzenecarbothioyl)-1H-pyrrol-2-yl]ethyl]phenyl]sulfamoyl]ethyl acetate
PubChem CID23285865
Molecular FormulaC25H27FN2O4S2
Molecular Weight502.63 g/mol
Exact Mass502.14
IUPAC Name2-[[3-fluoro-4-[1-[4-methyl-5-(4-methylbenzenecarbothioyl)-1H-pyrrol-2-yl]ethyl]phenyl]sulfamoyl]ethyl acetate
SMILESCC(=O)OCCS(=O)(=O)Nc1ccc(C(C)c2cc(C)c(C(=S)c3ccc(C)cc3)[nH]2)c(F)c1
InChIInChI=1S/C25H27FN2O4S2/c1-15-5-7-19(8-6-15)25(33)24-16(2)13-23(27-24)17(3)21-10-9-20(14-22(21)26)28-34(30,31)12-11-32-18(4)29/h5-10,13-14,17,27-28H,11-12H2,1-4H3
InChIKeyBJFTXBDDWCUOOW-UHFFFAOYSA-N
XLogP4.99
TPSA88.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.63
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[3-fluoro-4-[1-[4-methyl-5-[4-(trifluoromethyl)benzoyl]-1H-pyrrol-2-yl]ethyl]phenyl]ethanesulfonamide
CID 23286016
N-[4-[1-(5-benzoyl-4-methyl-1H-pyrrol-2-yl)ethyl]-3,5-difluorophenyl]-2-hydroxyethanesulfonamide
CID 23285721
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
3-[[4-[1-[5-(4-chlorobenzoyl)-4-methyl-1H-pyrrol-2-yl]ethyl]phenyl]sulfamoyl]propanoic acid
CID 23285837
N-[3-chloro-4-[1-[5-(4-chlorobenzoyl)-4-methyl-1H-pyrrol-2-yl]ethyl]phenyl]methanesulfonamide
CID 23286031
4-(2-propan-2-yloxyethylsulfonylamino)benzenecarbothioamide
CID 79594551
N-[3-fluoro-4-[1-[5-(4-methoxy-2-methylbenzoyl)-1H-pyrrol-2-yl]ethyl]phenyl]methanesulfonamide
CID 23285855
N-[4-[1-[5-(4-bromobenzoyl)-1H-pyrrol-2-yl]ethyl]-3-fluorophenyl]methanesulfonamide
CID 23285798
N-(3-fluoro-4-methylphenyl)-2-(methanesulfonamido)ethanesulfonamide
CID 47064903
4-(2-propan-2-yloxyethylsulfonylamino)benzoic acid
CID 79149174

Frequently Asked Questions

What is the IUPAC name of 2-[[3-fluoro-4-[1-[4-methyl-5-(4-methylbenzenecarbothioyl)-1H-pyrrol-2-yl]ethyl]phenyl]sulfamoyl]ethyl acetate?
The IUPAC name of 2-[[3-fluoro-4-[1-[4-methyl-5-(4-methylbenzenecarbothioyl)-1H-pyrrol-2-yl]ethyl]phenyl]sulfamoyl]ethyl acetate (CID 23285865) is 2-[[3-fluoro-4-[1-[4-methyl-5-(4-methylbenzenecarbothioyl)-1H-pyrrol-2-yl]ethyl]phenyl]sulfamoyl]ethyl acetate.
What is the SMILES notation for 2-[[3-fluoro-4-[1-[4-methyl-5-(4-methylbenzenecarbothioyl)-1H-pyrrol-2-yl]ethyl]phenyl]sulfamoyl]ethyl acetate?
The canonical SMILES for 2-[[3-fluoro-4-[1-[4-methyl-5-(4-methylbenzenecarbothioyl)-1H-pyrrol-2-yl]ethyl]phenyl]sulfamoyl]ethyl acetate is CC(=O)OCCS(=O)(=O)Nc1ccc(C(C)c2cc(C)c(C(=S)c3ccc(C)cc3)[nH]2)c(F)c1.
What is the InChIKey of 2-[[3-fluoro-4-[1-[4-methyl-5-(4-methylbenzenecarbothioyl)-1H-pyrrol-2-yl]ethyl]phenyl]sulfamoyl]ethyl acetate?
The InChIKey is BJFTXBDDWCUOOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN2O4S2/c1-15-5-7-19(8-6-15)25(33)24-16(2)13-23(27-24)17(3)21-10-9-20(14-22(21)26)28-34(30,31)12-11-32-18(4)29/h5-10,13-14,17,27-28H,11-12H2,1-4H3.
What are the key properties of 2-[[3-fluoro-4-[1-[4-methyl-5-(4-methylbenzenecarbothioyl)-1H-pyrrol-2-yl]ethyl]phenyl]sulfamoyl]ethyl acetate?
2-[[3-fluoro-4-[1-[4-methyl-5-(4-methylbenzenecarbothioyl)-1H-pyrrol-2-yl]ethyl]phenyl]sulfamoyl]ethyl acetate has a molecular weight of 502.63 g/mol, XLogP of 4.99, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-fluoro-4-[1-[4-methyl-5-(4-methylbenzenecarbothioyl)-1H-pyrrol-2-yl]ethyl]phenyl]sulfamoyl]ethyl acetate is sourced from PubChem (CID 23285865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).