N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide

C19H20ClFN2O3S2 — CID 46772900

IUPACN-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide
SMILESO=C1CCCN1c1ccc(S(=O)(=O)NCCSCc2c(F)cccc2Cl)cc1
InChIInChI=1S/C19H20ClFN2O3S2/c20-17-3-1-4-18(21)16(17)13-27-12-10-22-28(25,26)15-8-6-14(7-9-15)23-11-2-5-19(23)24/h1,3-4,6-9,22H,2,5,10-13H2
InChIKeyYHRQVNHEKISJKM-UHFFFAOYSA-N
MW442.97 g/mol
LogP3.82
Rot. Bonds8

About N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide

N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide (PubChem CID 46772900) has the molecular formula C19H20ClFN2O3S2 and a molecular weight of 442.97 g/mol. Its IUPAC name is N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide
PubChem CID46772900
Molecular FormulaC19H20ClFN2O3S2
Molecular Weight442.97 g/mol
Exact Mass442.06
IUPAC NameN-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide
SMILESO=C1CCCN1c1ccc(S(=O)(=O)NCCSCc2c(F)cccc2Cl)cc1
InChIInChI=1S/C19H20ClFN2O3S2/c20-17-3-1-4-18(21)16(17)13-27-12-10-22-28(25,26)15-8-6-14(7-9-15)23-11-2-5-19(23)24/h1,3-4,6-9,22H,2,5,10-13H2
InChIKeyYHRQVNHEKISJKM-UHFFFAOYSA-N
XLogP3.82
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.97
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]benzenesulfonamide
CID 2174897
N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]benzenesulfonamide
CID 126035196
2-(2-chloro-6-fluorophenyl)ethanamine;molecular hydrogen;4-(2-oxopyrrolidin-1-yl)-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 159355506
N-(2-cyclohexylsulfanylethyl)-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide
CID 92685610
N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-methyl-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide
CID 38002704
N-(4-chlorophenyl)-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide
CID 8822397
5-bromo-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]thiophene-2-sulfonamide
CID 126180205
N-[2-(2-hydroxyphenyl)ethyl]-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide
CID 110605335
4-(2-oxopyrrolidin-1-yl)-N-[4-(2-oxopyrrolidin-1-yl)phenyl]benzenesulfonamide
CID 8823939
4-acetyl-N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]benzenesulfonamide
CID 3754145
4-(2-oxopyrrolidin-1-yl)-N-(2-piperazin-1-ylethyl)benzenesulfonamide
CID 119966549
N-(3,4-dichlorophenyl)-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide
CID 614231

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide?
The IUPAC name of N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide (CID 46772900) is N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide.
What is the SMILES notation for N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide?
The canonical SMILES for N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide is O=C1CCCN1c1ccc(S(=O)(=O)NCCSCc2c(F)cccc2Cl)cc1.
What is the InChIKey of N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide?
The InChIKey is YHRQVNHEKISJKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClFN2O3S2/c20-17-3-1-4-18(21)16(17)13-27-12-10-22-28(25,26)15-8-6-14(7-9-15)23-11-2-5-19(23)24/h1,3-4,6-9,22H,2,5,10-13H2.
What are the key properties of N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide?
N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide has a molecular weight of 442.97 g/mol, XLogP of 3.82, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide is sourced from PubChem (CID 46772900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).