N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-4-fluoro-2-methylbenzenesulfonamide

C17H18FN3O4S2 — CID 24656291

IUPACN-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-4-fluoro-2-methylbenzenesulfonamide
SMILESCc1cc(F)ccc1S(=O)(=O)Nc1cccc(S(=O)(=O)NC2=NCCC2)c1
InChIInChI=1S/C17H18FN3O4S2/c1-12-10-13(18)7-8-16(12)27(24,25)20-14-4-2-5-15(11-14)26(22,23)21-17-6-3-9-19-17/h2,4-5,7-8,10-11,20H,3,6,9H2,1H3,(H,19,21)
InChIKeyIHHJNDQDTFWLHA-UHFFFAOYSA-N
MW411.48 g/mol
LogP2.41
Rot. Bonds5

About N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-4-fluoro-2-methylbenzenesulfonamide

N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-4-fluoro-2-methylbenzenesulfonamide (PubChem CID 24656291) has the molecular formula C17H18FN3O4S2 and a molecular weight of 411.48 g/mol. Its IUPAC name is N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-4-fluoro-2-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-4-fluoro-2-methylbenzenesulfonamide
PubChem CID24656291
Molecular FormulaC17H18FN3O4S2
Molecular Weight411.48 g/mol
Exact Mass411.07
IUPAC NameN-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-4-fluoro-2-methylbenzenesulfonamide
SMILESCc1cc(F)ccc1S(=O)(=O)Nc1cccc(S(=O)(=O)NC2=NCCC2)c1
InChIInChI=1S/C17H18FN3O4S2/c1-12-10-13(18)7-8-16(12)27(24,25)20-14-4-2-5-15(11-14)26(22,23)21-17-6-3-9-19-17/h2,4-5,7-8,10-11,20H,3,6,9H2,1H3,(H,19,21)
InChIKeyIHHJNDQDTFWLHA-UHFFFAOYSA-N
XLogP2.41
TPSA104.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-tert-butyl-N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-2-methylbenzenesulfonamide
CID 3500125
3,5-difluoro-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]benzenesulfonamide
CID 55353390
3-[[4-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]sulfamoyl]benzenesulfonyl fluoride
CID 166405966
N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-3-methylbut-2-enamide
CID 30877296
N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-2,3,4,5-tetrafluorobenzamide
CID 25162510
4-fluoro-N-[3-(1-hydroxyethyl)phenyl]-2-methylbenzenesulfonamide
CID 43508631
N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-2-methoxybenzamide
CID 9117099
4-fluoro-2-methyl-N-[3-(1H-pyrazol-5-yl)phenyl]benzenesulfonamide
CID 39330217
N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-4-(trifluoromethyl)benzamide
CID 4790576
N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
CID 18208046
2-cyclohexylidene-N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]acetamide
CID 60574245
N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-4-(methylamino)butanamide
CID 119676774

Frequently Asked Questions

What is the IUPAC name of N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-4-fluoro-2-methylbenzenesulfonamide?
The IUPAC name of N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-4-fluoro-2-methylbenzenesulfonamide (CID 24656291) is N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-4-fluoro-2-methylbenzenesulfonamide.
What is the SMILES notation for N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-4-fluoro-2-methylbenzenesulfonamide?
The canonical SMILES for N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-4-fluoro-2-methylbenzenesulfonamide is Cc1cc(F)ccc1S(=O)(=O)Nc1cccc(S(=O)(=O)NC2=NCCC2)c1.
What is the InChIKey of N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-4-fluoro-2-methylbenzenesulfonamide?
The InChIKey is IHHJNDQDTFWLHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN3O4S2/c1-12-10-13(18)7-8-16(12)27(24,25)20-14-4-2-5-15(11-14)26(22,23)21-17-6-3-9-19-17/h2,4-5,7-8,10-11,20H,3,6,9H2,1H3,(H,19,21).
What are the key properties of N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-4-fluoro-2-methylbenzenesulfonamide?
N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-4-fluoro-2-methylbenzenesulfonamide has a molecular weight of 411.48 g/mol, XLogP of 2.41, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-4-fluoro-2-methylbenzenesulfonamide is sourced from PubChem (CID 24656291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).