N-[2-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-4-fluoro-N-phenylbenzenesulfonamide

C28H27FN2O3S — CID 2126693

IUPACN-[2-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-4-fluoro-N-phenylbenzenesulfonamide
SMILESCc1ccc(-n2c(C)cc(C(=O)CN(c3ccccc3)S(=O)(=O)c3ccc(F)cc3)c2C)cc1C
InChIInChI=1S/C28H27FN2O3S/c1-19-10-13-25(16-20(19)2)31-21(3)17-27(22(31)4)28(32)18-30(24-8-6-5-7-9-24)35(33,34)26-14-11-23(29)12-15-26/h5-17H,18H2,1-4H3
InChIKeySCBJJGAXYTYLRV-UHFFFAOYSA-N
MW490.60 g/mol
LogP5.93
Rot. Bonds7

About N-[2-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-4-fluoro-N-phenylbenzenesulfonamide

N-[2-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-4-fluoro-N-phenylbenzenesulfonamide (PubChem CID 2126693) has the molecular formula C28H27FN2O3S and a molecular weight of 490.60 g/mol. Its IUPAC name is N-[2-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-4-fluoro-N-phenylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-4-fluoro-N-phenylbenzenesulfonamide
PubChem CID2126693
Molecular FormulaC28H27FN2O3S
Molecular Weight490.60 g/mol
Exact Mass490.17
IUPAC NameN-[2-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-4-fluoro-N-phenylbenzenesulfonamide
SMILESCc1ccc(-n2c(C)cc(C(=O)CN(c3ccccc3)S(=O)(=O)c3ccc(F)cc3)c2C)cc1C
InChIInChI=1S/C28H27FN2O3S/c1-19-10-13-25(16-20(19)2)31-21(3)17-27(22(31)4)28(32)18-30(24-8-6-5-7-9-24)35(33,34)26-14-11-23(29)12-15-26/h5-17H,18H2,1-4H3
InChIKeySCBJJGAXYTYLRV-UHFFFAOYSA-N
XLogP5.93
TPSA59.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.60
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

N-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]-N-propyl-3-(trifluoromethyl)benzenesulfonamide
CID 2111176
[1-Benzenesulfonyl-4-(2-dimethylamino-ethyl)-1H-indol-2-yl]-phenyl-methanone
CID 9867475
2-(2,2-Dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 4808464
1-(Benzenesulfonyl)-3-[4-(dimethylamino)phenyl]indole-4,5-dione
CID 132251374
[1-(4-fluorophenyl)-2-methyl-5-[4-(methylsulfonyl)phenyl]-1H-pyrrol-3-yl]-phenylmethanone
CID 10670425
4-[2-(4-Fluorophenyl)-4-propanoylpyrrol-1-yl]benzenesulfonamide
CID 162651917
4-[5-(4-Fluorophenyl)-2-methyl-3-propanoylpyrrol-1-yl]benzenesulfonamide
CID 162654765
4-[3-(4-Fluorophenyl)-1-methyl-5-propanoylpyrrol-2-yl]benzenesulfonamide
CID 162663577
4-(2-Methyl-5-phenyl-3-propanoylpyrrol-1-yl)benzenesulfonamide
CID 162676196
N-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]-4-fluoro-N-methylbenzenesulfonamide
CID 4792343
N,N-diethyl-1-[2-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-6-oxopyridine-3-sulfonamide
CID 30556947
4-[(4-Benzoyl-3,5-difluoro-1-methylpyrrol-2-yl)methyl]benzenesulfonamide
CID 67574282

Frequently Asked Questions

What is the IUPAC name of N-[2-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-4-fluoro-N-phenylbenzenesulfonamide?
The IUPAC name of N-[2-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-4-fluoro-N-phenylbenzenesulfonamide (CID 2126693) is N-[2-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-4-fluoro-N-phenylbenzenesulfonamide.
What is the SMILES notation for N-[2-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-4-fluoro-N-phenylbenzenesulfonamide?
The canonical SMILES for N-[2-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-4-fluoro-N-phenylbenzenesulfonamide is Cc1ccc(-n2c(C)cc(C(=O)CN(c3ccccc3)S(=O)(=O)c3ccc(F)cc3)c2C)cc1C.
What is the InChIKey of N-[2-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-4-fluoro-N-phenylbenzenesulfonamide?
The InChIKey is SCBJJGAXYTYLRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN2O3S/c1-19-10-13-25(16-20(19)2)31-21(3)17-27(22(31)4)28(32)18-30(24-8-6-5-7-9-24)35(33,34)26-14-11-23(29)12-15-26/h5-17H,18H2,1-4H3.
What are the key properties of N-[2-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-4-fluoro-N-phenylbenzenesulfonamide?
N-[2-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-4-fluoro-N-phenylbenzenesulfonamide has a molecular weight of 490.60 g/mol, XLogP of 5.93, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-4-fluoro-N-phenylbenzenesulfonamide is sourced from PubChem (CID 2126693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).