N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-methyl-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide

C20H23FN2O3S2 — CID 38002704

IUPACN-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-methyl-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide
SMILESCc1cc(S(=O)(=O)NCCSCc2ccccc2F)ccc1N1CCCC1=O
InChIInChI=1S/C20H23FN2O3S2/c1-15-13-17(8-9-19(15)23-11-4-7-20(23)24)28(25,26)22-10-12-27-14-16-5-2-3-6-18(16)21/h2-3,5-6,8-9,13,22H,4,7,10-12,14H2,1H3
InChIKeyHXABOMDTBIGDJS-UHFFFAOYSA-N
MW422.55 g/mol
LogP3.47
Rot. Bonds8

About N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-methyl-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide

N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-methyl-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide (PubChem CID 38002704) has the molecular formula C20H23FN2O3S2 and a molecular weight of 422.55 g/mol. Its IUPAC name is N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-methyl-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-methyl-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide
PubChem CID38002704
Molecular FormulaC20H23FN2O3S2
Molecular Weight422.55 g/mol
Exact Mass422.11
IUPAC NameN-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-methyl-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide
SMILESCc1cc(S(=O)(=O)NCCSCc2ccccc2F)ccc1N1CCCC1=O
InChIInChI=1S/C20H23FN2O3S2/c1-15-13-17(8-9-19(15)23-11-4-7-20(23)24)28(25,26)22-10-12-27-14-16-5-2-3-6-18(16)21/h2-3,5-6,8-9,13,22H,4,7,10-12,14H2,1H3
InChIKeyHXABOMDTBIGDJS-UHFFFAOYSA-N
XLogP3.47
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.55
LogP ≤ 53.47
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-tert-butylsulfanylethyl)-3-methyl-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide
CID 28566256
1-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]thiourea
CID 100622499
N-[3-(2-methoxyphenyl)propyl]-3-methyl-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide
CID 99955331
3-methyl-N-(2-methylpropyl)-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide
CID 46773064
3-methyl-4-(2-oxopyrrolidin-1-yl)-N-(pyridin-2-ylmethyl)benzenesulfonamide
CID 53284171
1-acetyl-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-2-methyl-2,3-dihydroindole-5-sulfonamide
CID 55508288
N-[(2S)-butan-2-yl]-3-methyl-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide
CID 94019233
N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide
CID 46772900
N-[3-(3-methoxyphenyl)propyl]-3-methyl-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide
CID 28633429
3-methyl-4-(2-oxopyrrolidin-1-yl)-N-pentan-3-ylbenzenesulfonamide
CID 53284182
3-methyl-4-(2-oxopyrrolidin-1-yl)-N-[(2R)-4-phenylbutan-2-yl]benzenesulfonamide
CID 92682941
3-methyl-4-(2-oxopyrrolidin-1-yl)-N-[(1S)-1-phenylethyl]benzenesulfonamide
CID 133145245

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-methyl-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide?
The IUPAC name of N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-methyl-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide (CID 38002704) is N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-methyl-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide.
What is the SMILES notation for N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-methyl-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide?
The canonical SMILES for N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-methyl-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide is Cc1cc(S(=O)(=O)NCCSCc2ccccc2F)ccc1N1CCCC1=O.
What is the InChIKey of N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-methyl-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide?
The InChIKey is HXABOMDTBIGDJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN2O3S2/c1-15-13-17(8-9-19(15)23-11-4-7-20(23)24)28(25,26)22-10-12-27-14-16-5-2-3-6-18(16)21/h2-3,5-6,8-9,13,22H,4,7,10-12,14H2,1H3.
What are the key properties of N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-methyl-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide?
N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-methyl-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide has a molecular weight of 422.55 g/mol, XLogP of 3.47, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-methyl-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide is sourced from PubChem (CID 38002704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).