N-[5-chloro-2-[[3-(methanesulfonamido)phenyl]methylsulfanyl]phenyl]-1-benzofuran-2-sulfonamide

C22H19ClN2O5S3 — CID 71714815

IUPACN-[5-chloro-2-[[3-(methanesulfonamido)phenyl]methylsulfanyl]phenyl]-1-benzofuran-2-sulfonamide
SMILESCS(=O)(=O)Nc1cccc(CSc2ccc(Cl)cc2NS(=O)(=O)c2cc3ccccc3o2)c1
InChIInChI=1S/C22H19ClN2O5S3/c1-32(26,27)24-18-7-4-5-15(11-18)14-31-21-10-9-17(23)13-19(21)25-33(28,29)22-12-16-6-2-3-8-20(16)30-22/h2-13,24-25H,14H2,1H3
InChIKeyOYTFRSYEUVRXIC-UHFFFAOYSA-N
MW523.06 g/mol
LogP5.55
Rot. Bonds8

About N-[5-chloro-2-[[3-(methanesulfonamido)phenyl]methylsulfanyl]phenyl]-1-benzofuran-2-sulfonamide

N-[5-chloro-2-[[3-(methanesulfonamido)phenyl]methylsulfanyl]phenyl]-1-benzofuran-2-sulfonamide (PubChem CID 71714815) has the molecular formula C22H19ClN2O5S3 and a molecular weight of 523.06 g/mol. Its IUPAC name is N-[5-chloro-2-[[3-(methanesulfonamido)phenyl]methylsulfanyl]phenyl]-1-benzofuran-2-sulfonamide.

Molecular Properties

Compound NameN-[5-chloro-2-[[3-(methanesulfonamido)phenyl]methylsulfanyl]phenyl]-1-benzofuran-2-sulfonamide
PubChem CID71714815
Molecular FormulaC22H19ClN2O5S3
Molecular Weight523.06 g/mol
Exact Mass522.01
IUPAC NameN-[5-chloro-2-[[3-(methanesulfonamido)phenyl]methylsulfanyl]phenyl]-1-benzofuran-2-sulfonamide
SMILESCS(=O)(=O)Nc1cccc(CSc2ccc(Cl)cc2NS(=O)(=O)c2cc3ccccc3o2)c1
InChIInChI=1S/C22H19ClN2O5S3/c1-32(26,27)24-18-7-4-5-15(11-18)14-31-21-10-9-17(23)13-19(21)25-33(28,29)22-12-16-6-2-3-8-20(16)30-22/h2-13,24-25H,14H2,1H3
InChIKeyOYTFRSYEUVRXIC-UHFFFAOYSA-N
XLogP5.55
TPSA105.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.06
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[5-chloro-2-[(3-nitrophenyl)methylsulfanyl]phenyl]-1-benzofuran-2-sulfonamide
CID 57377888
[4-[[2-(1-benzofuran-2-ylsulfonylamino)-4-chlorophenyl]sulfanylmethyl]phenyl]-oxoazanium hydroxide
CID 161491040
N-[2-[(3-aminophenyl)methylsulfanyl]-5-chlorophenyl]-1-benzofuran-2-sulfonamide;N-[2-[(3-aminophenyl)methylsulfinyl]-5-chlorophenyl]-1-benzofuran-2-sulfonamide
CID 88536903
N-[2-[[2-(1-benzofuran-2-ylsulfonylamino)-4-chlorophenyl]disulfanyl]-5-chlorophenyl]-1-benzofuran-2-sulfonamide
CID 86667125
N-[5-chloro-2-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethylsulfanyl]phenyl]-1-benzofuran-2-sulfonamide;methane
CID 160935343
5-[[2-(1-benzofuran-2-ylsulfonylamino)-4-chlorophenyl]sulfanylmethyl]-N-hydroxy-N-methyl-1H-pyrazol-3-amine oxide
CID 130412255
N-[5-hydroxy-2-[(3-nitrophenyl)methylsulfanyl]phenyl]-1-benzofuran-2-sulfonamide
CID 122448292
N-[5-chloro-2-(ethylsulfonylamino)phenyl]-1-benzofuran-2-sulfonamide
CID 67970231
N-[3-(aminomethyl)phenyl]-1-benzofuran-2-sulfonamide
CID 155551049
N-[5-chloro-2-(pyridin-3-ylmethylsulfanyl)-3-pyridinyl]-1-benzofuran-2-sulfonamide
CID 71728031
N-[5-chloro-2-[(2-methylsulfonylphenyl)sulfonylamino]phenyl]-1-benzofuran-2-sulfonamide
CID 67970119
2-[[2-(1-benzofuran-2-ylsulfonylamino)-4-fluorophenyl]sulfanylmethyl]benzoic acid
CID 71714807

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-2-[[3-(methanesulfonamido)phenyl]methylsulfanyl]phenyl]-1-benzofuran-2-sulfonamide?
The IUPAC name of N-[5-chloro-2-[[3-(methanesulfonamido)phenyl]methylsulfanyl]phenyl]-1-benzofuran-2-sulfonamide (CID 71714815) is N-[5-chloro-2-[[3-(methanesulfonamido)phenyl]methylsulfanyl]phenyl]-1-benzofuran-2-sulfonamide.
What is the SMILES notation for N-[5-chloro-2-[[3-(methanesulfonamido)phenyl]methylsulfanyl]phenyl]-1-benzofuran-2-sulfonamide?
The canonical SMILES for N-[5-chloro-2-[[3-(methanesulfonamido)phenyl]methylsulfanyl]phenyl]-1-benzofuran-2-sulfonamide is CS(=O)(=O)Nc1cccc(CSc2ccc(Cl)cc2NS(=O)(=O)c2cc3ccccc3o2)c1.
What is the InChIKey of N-[5-chloro-2-[[3-(methanesulfonamido)phenyl]methylsulfanyl]phenyl]-1-benzofuran-2-sulfonamide?
The InChIKey is OYTFRSYEUVRXIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN2O5S3/c1-32(26,27)24-18-7-4-5-15(11-18)14-31-21-10-9-17(23)13-19(21)25-33(28,29)22-12-16-6-2-3-8-20(16)30-22/h2-13,24-25H,14H2,1H3.
What are the key properties of N-[5-chloro-2-[[3-(methanesulfonamido)phenyl]methylsulfanyl]phenyl]-1-benzofuran-2-sulfonamide?
N-[5-chloro-2-[[3-(methanesulfonamido)phenyl]methylsulfanyl]phenyl]-1-benzofuran-2-sulfonamide has a molecular weight of 523.06 g/mol, XLogP of 5.55, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-2-[[3-(methanesulfonamido)phenyl]methylsulfanyl]phenyl]-1-benzofuran-2-sulfonamide is sourced from PubChem (CID 71714815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).