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

C22H24ClN3O3S2 — CID 160935343

IUPACN-[5-chloro-2-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethylsulfanyl]phenyl]-1-benzofuran-2-sulfonamide;methane
SMILESC.Cc1n[nH]c(C)c1CCSc1ccc(Cl)cc1NS(=O)(=O)c1cc2ccccc2o1
InChIInChI=1S/C21H20ClN3O3S2.CH4/c1-13-17(14(2)24-23-13)9-10-29-20-8-7-16(22)12-18(20)25-30(26,27)21-11-15-5-3-4-6-19(15)28-21;/h3-8,11-12,25H,9-10H2,1-2H3,(H,23,24);1H4
InChIKeySTUNLWPAJVTFJG-UHFFFAOYSA-N
MW478.04 g/mol
LogP6.20
Rot. Bonds7

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

N-[5-chloro-2-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethylsulfanyl]phenyl]-1-benzofuran-2-sulfonamide;methane (PubChem CID 160935343) has the molecular formula C22H24ClN3O3S2 and a molecular weight of 478.04 g/mol. Its IUPAC name is N-[5-chloro-2-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethylsulfanyl]phenyl]-1-benzofuran-2-sulfonamide;methane.

Molecular Properties

Compound NameN-[5-chloro-2-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethylsulfanyl]phenyl]-1-benzofuran-2-sulfonamide;methane
PubChem CID160935343
Molecular FormulaC22H24ClN3O3S2
Molecular Weight478.04 g/mol
Exact Mass477.09
IUPAC NameN-[5-chloro-2-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethylsulfanyl]phenyl]-1-benzofuran-2-sulfonamide;methane
SMILESC.Cc1n[nH]c(C)c1CCSc1ccc(Cl)cc1NS(=O)(=O)c1cc2ccccc2o1
InChIInChI=1S/C21H20ClN3O3S2.CH4/c1-13-17(14(2)24-23-13)9-10-29-20-8-7-16(22)12-18(20)25-30(26,27)21-11-15-5-3-4-6-19(15)28-21;/h3-8,11-12,25H,9-10H2,1-2H3,(H,23,24);1H4
InChIKeySTUNLWPAJVTFJG-UHFFFAOYSA-N
XLogP6.20
TPSA87.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.04
LogP ≤ 56.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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-sulfonamide;methane?
The IUPAC name of N-[5-chloro-2-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethylsulfanyl]phenyl]-1-benzofuran-2-sulfonamide;methane (CID 160935343) is N-[5-chloro-2-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethylsulfanyl]phenyl]-1-benzofuran-2-sulfonamide;methane.
What is the SMILES notation for N-[5-chloro-2-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethylsulfanyl]phenyl]-1-benzofuran-2-sulfonamide;methane?
The canonical SMILES for N-[5-chloro-2-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethylsulfanyl]phenyl]-1-benzofuran-2-sulfonamide;methane is C.Cc1n[nH]c(C)c1CCSc1ccc(Cl)cc1NS(=O)(=O)c1cc2ccccc2o1.
What is the InChIKey of N-[5-chloro-2-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethylsulfanyl]phenyl]-1-benzofuran-2-sulfonamide;methane?
The InChIKey is STUNLWPAJVTFJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O3S2.CH4/c1-13-17(14(2)24-23-13)9-10-29-20-8-7-16(22)12-18(20)25-30(26,27)21-11-15-5-3-4-6-19(15)28-21;/h3-8,11-12,25H,9-10H2,1-2H3,(H,23,24);1H4.
What are the key properties of N-[5-chloro-2-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethylsulfanyl]phenyl]-1-benzofuran-2-sulfonamide;methane?
N-[5-chloro-2-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethylsulfanyl]phenyl]-1-benzofuran-2-sulfonamide;methane has a molecular weight of 478.04 g/mol, XLogP of 6.20, 7 rotatable bonds, 2 hydrogen bond donors, and 5 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-sulfonamide;methane is sourced from PubChem (CID 160935343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).