N-benzyl-N-[(4-fluorophenyl)methyl]-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide

C24H25FN2O4S2 — CID 1176660

IUPACN-benzyl-N-[(4-fluorophenyl)methyl]-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide
SMILESO=S(=O)(c1ccc(S(=O)(=O)N(Cc2ccccc2)Cc2ccc(F)cc2)cc1)N1CCCC1
InChIInChI=1S/C24H25FN2O4S2/c25-22-10-8-21(9-11-22)19-27(18-20-6-2-1-3-7-20)33(30,31)24-14-12-23(13-15-24)32(28,29)26-16-4-5-17-26/h1-3,6-15H,4-5,16-19H2
InChIKeyWVLAZAABLATAGS-UHFFFAOYSA-N
MW488.61 g/mol
LogP4.00
Rot. Bonds8

About N-benzyl-N-[(4-fluorophenyl)methyl]-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide

N-benzyl-N-[(4-fluorophenyl)methyl]-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide (PubChem CID 1176660) has the molecular formula C24H25FN2O4S2 and a molecular weight of 488.61 g/mol. Its IUPAC name is N-benzyl-N-[(4-fluorophenyl)methyl]-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide.

Molecular Properties

Compound NameN-benzyl-N-[(4-fluorophenyl)methyl]-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide
PubChem CID1176660
Molecular FormulaC24H25FN2O4S2
Molecular Weight488.61 g/mol
Exact Mass488.12
IUPAC NameN-benzyl-N-[(4-fluorophenyl)methyl]-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide
SMILESO=S(=O)(c1ccc(S(=O)(=O)N(Cc2ccccc2)Cc2ccc(F)cc2)cc1)N1CCCC1
InChIInChI=1S/C24H25FN2O4S2/c25-22-10-8-21(9-11-22)19-27(18-20-6-2-1-3-7-20)33(30,31)24-14-12-23(13-15-24)32(28,29)26-16-4-5-17-26/h1-3,6-15H,4-5,16-19H2
InChIKeyWVLAZAABLATAGS-UHFFFAOYSA-N
XLogP4.00
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.61
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[(4-fluorophenyl)methyl]-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide?
The IUPAC name of N-benzyl-N-[(4-fluorophenyl)methyl]-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide (CID 1176660) is N-benzyl-N-[(4-fluorophenyl)methyl]-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide.
What is the SMILES notation for N-benzyl-N-[(4-fluorophenyl)methyl]-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide?
The canonical SMILES for N-benzyl-N-[(4-fluorophenyl)methyl]-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide is O=S(=O)(c1ccc(S(=O)(=O)N(Cc2ccccc2)Cc2ccc(F)cc2)cc1)N1CCCC1.
What is the InChIKey of N-benzyl-N-[(4-fluorophenyl)methyl]-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide?
The InChIKey is WVLAZAABLATAGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN2O4S2/c25-22-10-8-21(9-11-22)19-27(18-20-6-2-1-3-7-20)33(30,31)24-14-12-23(13-15-24)32(28,29)26-16-4-5-17-26/h1-3,6-15H,4-5,16-19H2.
What are the key properties of N-benzyl-N-[(4-fluorophenyl)methyl]-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide?
N-benzyl-N-[(4-fluorophenyl)methyl]-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide has a molecular weight of 488.61 g/mol, XLogP of 4.00, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[(4-fluorophenyl)methyl]-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide is sourced from PubChem (CID 1176660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).