N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-4-methoxy-3-(2-oxopyrrolidin-1-yl)benzenesulfonamide

C20H22Cl2N2O4S2 — CID 92646616

IUPACN-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-4-methoxy-3-(2-oxopyrrolidin-1-yl)benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCCSCc2ccc(Cl)c(Cl)c2)cc1N1CCCC1=O
InChIInChI=1S/C20H22Cl2N2O4S2/c1-28-19-7-5-15(12-18(19)24-9-2-3-20(24)25)30(26,27)23-8-10-29-13-14-4-6-16(21)17(22)11-14/h4-7,11-12,23H,2-3,8-10,13H2,1H3
InChIKeyBCJKJIUUXNEDSM-UHFFFAOYSA-N
MW489.45 g/mol
LogP4.34
Rot. Bonds9

About N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-4-methoxy-3-(2-oxopyrrolidin-1-yl)benzenesulfonamide

N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-4-methoxy-3-(2-oxopyrrolidin-1-yl)benzenesulfonamide (PubChem CID 92646616) has the molecular formula C20H22Cl2N2O4S2 and a molecular weight of 489.45 g/mol. Its IUPAC name is N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-4-methoxy-3-(2-oxopyrrolidin-1-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-4-methoxy-3-(2-oxopyrrolidin-1-yl)benzenesulfonamide
PubChem CID92646616
Molecular FormulaC20H22Cl2N2O4S2
Molecular Weight489.45 g/mol
Exact Mass488.04
IUPAC NameN-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-4-methoxy-3-(2-oxopyrrolidin-1-yl)benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCCSCc2ccc(Cl)c(Cl)c2)cc1N1CCCC1=O
InChIInChI=1S/C20H22Cl2N2O4S2/c1-28-19-7-5-15(12-18(19)24-9-2-3-20(24)25)30(26,27)23-8-10-29-13-14-4-6-16(21)17(22)11-14/h4-7,11-12,23H,2-3,8-10,13H2,1H3
InChIKeyBCJKJIUUXNEDSM-UHFFFAOYSA-N
XLogP4.34
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.45
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-4-methoxybenzenesulfonamide
CID 2287405
4-methoxy-N-(3-methoxypropyl)-3-(2-oxopyrrolidin-1-yl)benzenesulfonamide
CID 30393955
4-methoxy-3-(2-oxopyrrolidin-1-yl)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzenesulfonamide
CID 46767386
N-[(2-chlorophenyl)methyl]-4-methoxy-3-(2-oxopyrrolidin-1-yl)benzenesulfonamide
CID 53284127
N-(3-chloro-4-methylphenyl)-4-methoxy-3-(2-oxopyrrolidin-1-yl)benzenesulfonamide
CID 46764647
N-[4-[(4-chlorophenyl)sulfamoyl]phenyl]-4-methoxy-3-(2-oxopyrrolidin-1-yl)benzenesulfonamide
CID 43916699
3,4-dichloro-N-[3-methoxy-4-(2-oxopyrrolidin-1-yl)phenyl]benzenesulfonamide
CID 17495368
N-(2-chloro-5-nitrophenyl)-4-methoxy-3-(2-oxopyrrolidin-1-yl)benzenesulfonamide
CID 30400695
N-[4-[(2-chlorophenyl)sulfamoyl]phenyl]-4-methoxy-3-(2-oxopyrrolidin-1-yl)benzenesulfonamide
CID 43904484
N-[4-(diethylaminomethyl)phenyl]-4-methoxy-3-(2-oxopyrrolidin-1-yl)benzenesulfonamide
CID 28636471
4-methoxy-3-(2-oxopyrrolidin-1-yl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)benzenesulfonamide
CID 46763903
N-[4-methoxy-3-(2-oxopiperidin-1-yl)phenyl]-3,4-dimethylbenzenesulfonamide
CID 7636383

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-4-methoxy-3-(2-oxopyrrolidin-1-yl)benzenesulfonamide?
The IUPAC name of N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-4-methoxy-3-(2-oxopyrrolidin-1-yl)benzenesulfonamide (CID 92646616) is N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-4-methoxy-3-(2-oxopyrrolidin-1-yl)benzenesulfonamide.
What is the SMILES notation for N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-4-methoxy-3-(2-oxopyrrolidin-1-yl)benzenesulfonamide?
The canonical SMILES for N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-4-methoxy-3-(2-oxopyrrolidin-1-yl)benzenesulfonamide is COc1ccc(S(=O)(=O)NCCSCc2ccc(Cl)c(Cl)c2)cc1N1CCCC1=O.
What is the InChIKey of N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-4-methoxy-3-(2-oxopyrrolidin-1-yl)benzenesulfonamide?
The InChIKey is BCJKJIUUXNEDSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22Cl2N2O4S2/c1-28-19-7-5-15(12-18(19)24-9-2-3-20(24)25)30(26,27)23-8-10-29-13-14-4-6-16(21)17(22)11-14/h4-7,11-12,23H,2-3,8-10,13H2,1H3.
What are the key properties of N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-4-methoxy-3-(2-oxopyrrolidin-1-yl)benzenesulfonamide?
N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-4-methoxy-3-(2-oxopyrrolidin-1-yl)benzenesulfonamide has a molecular weight of 489.45 g/mol, XLogP of 4.34, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-4-methoxy-3-(2-oxopyrrolidin-1-yl)benzenesulfonamide is sourced from PubChem (CID 92646616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).