N-[5-chloro-2-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethylsulfanyl]phenyl]-1-benzofuran-2-sulfinamide

C21H20ClN3O2S2 — CID 130412311

IUPACN-[5-chloro-2-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethylsulfanyl]phenyl]-1-benzofuran-2-sulfinamide
SMILESCc1n[nH]c(C)c1CCSc1ccc(Cl)cc1NS(=O)c1cc2ccccc2o1
InChIInChI=1S/C21H20ClN3O2S2/c1-13-17(14(2)24-23-13)9-10-28-20-8-7-16(22)12-18(20)25-29(26)21-11-15-5-3-4-6-19(15)27-21/h3-8,11-12,25H,9-10H2,1-2H3,(H,23,24)
InChIKeyNLUXZVMTMWUBLG-UHFFFAOYSA-N
MW446.00 g/mol
LogP5.90
Rot. Bonds7

About N-[5-chloro-2-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethylsulfanyl]phenyl]-1-benzofuran-2-sulfinamide

N-[5-chloro-2-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethylsulfanyl]phenyl]-1-benzofuran-2-sulfinamide (PubChem CID 130412311) has the molecular formula C21H20ClN3O2S2 and a molecular weight of 446.00 g/mol. Its IUPAC name is N-[5-chloro-2-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethylsulfanyl]phenyl]-1-benzofuran-2-sulfinamide.

Molecular Properties

Compound NameN-[5-chloro-2-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethylsulfanyl]phenyl]-1-benzofuran-2-sulfinamide
PubChem CID130412311
Molecular FormulaC21H20ClN3O2S2
Molecular Weight446.00 g/mol
Exact Mass445.07
IUPAC NameN-[5-chloro-2-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethylsulfanyl]phenyl]-1-benzofuran-2-sulfinamide
SMILESCc1n[nH]c(C)c1CCSc1ccc(Cl)cc1NS(=O)c1cc2ccccc2o1
InChIInChI=1S/C21H20ClN3O2S2/c1-13-17(14(2)24-23-13)9-10-28-20-8-7-16(22)12-18(20)25-29(26)21-11-15-5-3-4-6-19(15)27-21/h3-8,11-12,25H,9-10H2,1-2H3,(H,23,24)
InChIKeyNLUXZVMTMWUBLG-UHFFFAOYSA-N
XLogP5.90
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.00
LogP ≤ 55.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[5-chloro-2-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethylsulfanyl]phenyl]-1-benzofuran-2-sulfinamide with MolForge

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Related Compounds

N-[5-chloro-2-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethylsulfanyl]phenyl]-1-benzofuran-2-sulfonamide;methane
CID 160935343
N-(2-benzylsulfonyl-5-chlorophenyl)-1-benzofuran-2-sulfinamide
CID 130412277
N-[2-[[3-(hydroxyamino)phenyl]methylsulfanyl]phenyl]-1-benzofuran-2-sulfinamide
CID 130412253
N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methyl-1-benzofuran-2-carboxamide
CID 29096537
N-[2-[[3-(methoxyamino)phenyl]methylsulfanyl]phenyl]-1-benzofuran-2-sulfinamide
CID 130412247
5-[[2-(1-benzofuran-2-ylsulfonylamino)-4-chlorophenyl]sulfanylmethyl]-N-hydroxy-N-methyl-1H-pyrazol-3-amine oxide
CID 130412255
N-[5-chloro-2-[[3-(methanesulfonamido)phenyl]methylsulfanyl]phenyl]-1-benzofuran-2-sulfonamide
CID 71714815
N-(2,4-dichlorophenyl)-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetamide
CID 110695352
5-chloro-N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N,2-dimethylbenzamide
CID 77079296
2,4-dichloro-N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]benzamide
CID 110717146
N-[2-[(3-aminophenyl)methylsulfanyl]-5-chlorophenyl]-1-benzofuran-2-sulfonamide;N-[2-[(3-aminophenyl)methylsulfinyl]-5-chlorophenyl]-1-benzofuran-2-sulfonamide
CID 88536903
[4-[[2-(1-benzofuran-2-ylsulfonylamino)-4-chlorophenyl]sulfanylmethyl]phenyl]-oxoazanium hydroxide
CID 161491040

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-2-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethylsulfanyl]phenyl]-1-benzofuran-2-sulfinamide?
The IUPAC name of N-[5-chloro-2-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethylsulfanyl]phenyl]-1-benzofuran-2-sulfinamide (CID 130412311) is N-[5-chloro-2-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethylsulfanyl]phenyl]-1-benzofuran-2-sulfinamide.
What is the SMILES notation for N-[5-chloro-2-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethylsulfanyl]phenyl]-1-benzofuran-2-sulfinamide?
The canonical SMILES for N-[5-chloro-2-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethylsulfanyl]phenyl]-1-benzofuran-2-sulfinamide is Cc1n[nH]c(C)c1CCSc1ccc(Cl)cc1NS(=O)c1cc2ccccc2o1.
What is the InChIKey of N-[5-chloro-2-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethylsulfanyl]phenyl]-1-benzofuran-2-sulfinamide?
The InChIKey is NLUXZVMTMWUBLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O2S2/c1-13-17(14(2)24-23-13)9-10-28-20-8-7-16(22)12-18(20)25-29(26)21-11-15-5-3-4-6-19(15)27-21/h3-8,11-12,25H,9-10H2,1-2H3,(H,23,24).
What are the key properties of N-[5-chloro-2-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethylsulfanyl]phenyl]-1-benzofuran-2-sulfinamide?
N-[5-chloro-2-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethylsulfanyl]phenyl]-1-benzofuran-2-sulfinamide has a molecular weight of 446.00 g/mol, XLogP of 5.90, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-2-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethylsulfanyl]phenyl]-1-benzofuran-2-sulfinamide is sourced from PubChem (CID 130412311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).