6-chloro-N-[1-[2-fluoro-4-(1-hydroxyethyl)phenyl]-2-oxopyrrolidin-3-yl]naphthalene-2-sulfonamide

C22H20ClFN2O4S — CID 21114323

IUPAC6-chloro-N-[1-[2-fluoro-4-(1-hydroxyethyl)phenyl]-2-oxopyrrolidin-3-yl]naphthalene-2-sulfonamide
SMILESCC(O)c1ccc(N2CCC(NS(=O)(=O)c3ccc4cc(Cl)ccc4c3)C2=O)c(F)c1
InChIInChI=1S/C22H20ClFN2O4S/c1-13(27)14-4-7-21(19(24)12-14)26-9-8-20(22(26)28)25-31(29,30)18-6-3-15-10-17(23)5-2-16(15)11-18/h2-7,10-13,20,25,27H,8-9H2,1H3
InChIKeyRPBBHODTEOXBQB-UHFFFAOYSA-N
MW462.93 g/mol
LogP3.77
Rot. Bonds5

About 6-chloro-N-[1-[2-fluoro-4-(1-hydroxyethyl)phenyl]-2-oxopyrrolidin-3-yl]naphthalene-2-sulfonamide

6-chloro-N-[1-[2-fluoro-4-(1-hydroxyethyl)phenyl]-2-oxopyrrolidin-3-yl]naphthalene-2-sulfonamide (PubChem CID 21114323) has the molecular formula C22H20ClFN2O4S and a molecular weight of 462.93 g/mol. Its IUPAC name is 6-chloro-N-[1-[2-fluoro-4-(1-hydroxyethyl)phenyl]-2-oxopyrrolidin-3-yl]naphthalene-2-sulfonamide.

Molecular Properties

Compound Name6-chloro-N-[1-[2-fluoro-4-(1-hydroxyethyl)phenyl]-2-oxopyrrolidin-3-yl]naphthalene-2-sulfonamide
PubChem CID21114323
Molecular FormulaC22H20ClFN2O4S
Molecular Weight462.93 g/mol
Exact Mass462.08
IUPAC Name6-chloro-N-[1-[2-fluoro-4-(1-hydroxyethyl)phenyl]-2-oxopyrrolidin-3-yl]naphthalene-2-sulfonamide
SMILESCC(O)c1ccc(N2CCC(NS(=O)(=O)c3ccc4cc(Cl)ccc4c3)C2=O)c(F)c1
InChIInChI=1S/C22H20ClFN2O4S/c1-13(27)14-4-7-21(19(24)12-14)26-9-8-20(22(26)28)25-31(29,30)18-6-3-15-10-17(23)5-2-16(15)11-18/h2-7,10-13,20,25,27H,8-9H2,1H3
InChIKeyRPBBHODTEOXBQB-UHFFFAOYSA-N
XLogP3.77
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.93
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[1-[2-fluoro-4-(1-hydroxyethyl)phenyl]-2-oxopyrrolidin-3-yl]naphthalene-2-sulfonamide?
The IUPAC name of 6-chloro-N-[1-[2-fluoro-4-(1-hydroxyethyl)phenyl]-2-oxopyrrolidin-3-yl]naphthalene-2-sulfonamide (CID 21114323) is 6-chloro-N-[1-[2-fluoro-4-(1-hydroxyethyl)phenyl]-2-oxopyrrolidin-3-yl]naphthalene-2-sulfonamide.
What is the SMILES notation for 6-chloro-N-[1-[2-fluoro-4-(1-hydroxyethyl)phenyl]-2-oxopyrrolidin-3-yl]naphthalene-2-sulfonamide?
The canonical SMILES for 6-chloro-N-[1-[2-fluoro-4-(1-hydroxyethyl)phenyl]-2-oxopyrrolidin-3-yl]naphthalene-2-sulfonamide is CC(O)c1ccc(N2CCC(NS(=O)(=O)c3ccc4cc(Cl)ccc4c3)C2=O)c(F)c1.
What is the InChIKey of 6-chloro-N-[1-[2-fluoro-4-(1-hydroxyethyl)phenyl]-2-oxopyrrolidin-3-yl]naphthalene-2-sulfonamide?
The InChIKey is RPBBHODTEOXBQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClFN2O4S/c1-13(27)14-4-7-21(19(24)12-14)26-9-8-20(22(26)28)25-31(29,30)18-6-3-15-10-17(23)5-2-16(15)11-18/h2-7,10-13,20,25,27H,8-9H2,1H3.
What are the key properties of 6-chloro-N-[1-[2-fluoro-4-(1-hydroxyethyl)phenyl]-2-oxopyrrolidin-3-yl]naphthalene-2-sulfonamide?
6-chloro-N-[1-[2-fluoro-4-(1-hydroxyethyl)phenyl]-2-oxopyrrolidin-3-yl]naphthalene-2-sulfonamide has a molecular weight of 462.93 g/mol, XLogP of 3.77, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[1-[2-fluoro-4-(1-hydroxyethyl)phenyl]-2-oxopyrrolidin-3-yl]naphthalene-2-sulfonamide is sourced from PubChem (CID 21114323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).