4-chloro-N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-3-(trifluoromethyl)benzenesulfonamide

C17H15ClF3N3O4S2 — CID 4969516

IUPAC4-chloro-N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-3-(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(NC1=NCCC1)c1cccc(NS(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)c1
InChIInChI=1S/C17H15ClF3N3O4S2/c18-15-7-6-13(10-14(15)17(19,20)21)29(25,26)23-11-3-1-4-12(9-11)30(27,28)24-16-5-2-8-22-16/h1,3-4,6-7,9-10,23H,2,5,8H2,(H,22,24)
InChIKeyJVMPGQYWQLUSMW-UHFFFAOYSA-N
MW481.91 g/mol
LogP3.63
Rot. Bonds5

About 4-chloro-N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-3-(trifluoromethyl)benzenesulfonamide

4-chloro-N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 4969516) has the molecular formula C17H15ClF3N3O4S2 and a molecular weight of 481.91 g/mol. Its IUPAC name is 4-chloro-N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-3-(trifluoromethyl)benzenesulfonamide
PubChem CID4969516
Molecular FormulaC17H15ClF3N3O4S2
Molecular Weight481.91 g/mol
Exact Mass481.01
IUPAC Name4-chloro-N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-3-(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(NC1=NCCC1)c1cccc(NS(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)c1
InChIInChI=1S/C17H15ClF3N3O4S2/c18-15-7-6-13(10-14(15)17(19,20)21)29(25,26)23-11-3-1-4-12(9-11)30(27,28)24-16-5-2-8-22-16/h1,3-4,6-7,9-10,23H,2,5,8H2,(H,22,24)
InChIKeyJVMPGQYWQLUSMW-UHFFFAOYSA-N
XLogP3.63
TPSA104.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.91
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-chloro-N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-4-fluorobenzenesulfonamide
CID 4833337
3-[(4-chlorophenyl)sulfonylamino]-N-(3,4-dihydro-2H-pyrrol-5-yl)benzenesulfonamide
CID 8603431
N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-2-(trifluoromethyl)benzenesulfonamide
CID 4841755
4-chloro-N-[4-(propan-2-ylsulfamoyl)phenyl]-3-(trifluoromethyl)benzenesulfonamide
CID 17477625
4-chloro-N-[4-(methylsulfamoyl)phenyl]-3-(trifluoromethyl)benzenesulfonamide
CID 17477629
N-[4-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-3-(trifluoromethyl)benzenesulfonamide
CID 75413498
4-chloro-N-[4-(dimethylsulfamoyl)phenyl]-3-(trifluoromethyl)benzenesulfonamide
CID 2106325
4-chloro-N-(4-sulfamoylphenyl)-3-(trifluoromethyl)benzenesulfonamide
CID 3471367
5-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-N,N,2-trimethylbenzenesulfonamide
CID 4832253
5-[[4-Chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-2-methylbenzenesulfonamide
CID 17486279
4-chloro-N-[3-(cyclopropylsulfamoyl)phenyl]-3-(trifluoromethyl)benzenesulfonamide
CID 17512667
4-chloro-N-[4-(cyclopropylsulfamoyl)phenyl]-3-(trifluoromethyl)benzenesulfonamide
CID 17518126

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-3-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 4-chloro-N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-3-(trifluoromethyl)benzenesulfonamide (CID 4969516) is 4-chloro-N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-3-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-3-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-3-(trifluoromethyl)benzenesulfonamide is O=S(=O)(NC1=NCCC1)c1cccc(NS(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)c1.
What is the InChIKey of 4-chloro-N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-3-(trifluoromethyl)benzenesulfonamide?
The InChIKey is JVMPGQYWQLUSMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClF3N3O4S2/c18-15-7-6-13(10-14(15)17(19,20)21)29(25,26)23-11-3-1-4-12(9-11)30(27,28)24-16-5-2-8-22-16/h1,3-4,6-7,9-10,23H,2,5,8H2,(H,22,24).
What are the key properties of 4-chloro-N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-3-(trifluoromethyl)benzenesulfonamide?
4-chloro-N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 481.91 g/mol, XLogP of 3.63, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 4969516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).