N-(2-benzylsulfonyl-5-chlorophenyl)-1-benzofuran-2-sulfinamide

C21H16ClNO4S2 — CID 130412277

IUPACN-(2-benzylsulfonyl-5-chlorophenyl)-1-benzofuran-2-sulfinamide
SMILESO=S(Nc1cc(Cl)ccc1S(=O)(=O)Cc1ccccc1)c1cc2ccccc2o1
InChIInChI=1S/C21H16ClNO4S2/c22-17-10-11-20(29(25,26)14-15-6-2-1-3-7-15)18(13-17)23-28(24)21-12-16-8-4-5-9-19(16)27-21/h1-13,23H,14H2
InChIKeyPKOVLYPWBHHCQK-UHFFFAOYSA-N
MW445.95 g/mol
LogP5.19
Rot. Bonds6

About N-(2-benzylsulfonyl-5-chlorophenyl)-1-benzofuran-2-sulfinamide

N-(2-benzylsulfonyl-5-chlorophenyl)-1-benzofuran-2-sulfinamide (PubChem CID 130412277) has the molecular formula C21H16ClNO4S2 and a molecular weight of 445.95 g/mol. Its IUPAC name is N-(2-benzylsulfonyl-5-chlorophenyl)-1-benzofuran-2-sulfinamide.

Molecular Properties

Compound NameN-(2-benzylsulfonyl-5-chlorophenyl)-1-benzofuran-2-sulfinamide
PubChem CID130412277
Molecular FormulaC21H16ClNO4S2
Molecular Weight445.95 g/mol
Exact Mass445.02
IUPAC NameN-(2-benzylsulfonyl-5-chlorophenyl)-1-benzofuran-2-sulfinamide
SMILESO=S(Nc1cc(Cl)ccc1S(=O)(=O)Cc1ccccc1)c1cc2ccccc2o1
InChIInChI=1S/C21H16ClNO4S2/c22-17-10-11-20(29(25,26)14-15-6-2-1-3-7-15)18(13-17)23-28(24)21-12-16-8-4-5-9-19(16)27-21/h1-13,23H,14H2
InChIKeyPKOVLYPWBHHCQK-UHFFFAOYSA-N
XLogP5.19
TPSA76.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.95
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-benzylsulfinyl-5-chloro-3-pyridinyl)-1-benzofuran-2-sulfinamide
CID 134485621
N-[5-chloro-2-(pyridin-1-ium-3-ylmethylsulfonyl)phenyl]-1-benzofuran-2-sulfonamide hydroxide
CID 159925690
2-[[2-(1-benzofuran-2-ylsulfonylamino)-4-chlorophenyl]sulfonylmethyl]benzoic acid
CID 71714818
N-[2-[[3-(hydroxyamino)phenyl]methylsulfanyl]phenyl]-1-benzofuran-2-sulfinamide
CID 130412253
N-[5-chloro-2-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethylsulfanyl]phenyl]-1-benzofuran-2-sulfinamide
CID 130412311
N-[2-[[3-(methoxyamino)phenyl]methylsulfanyl]phenyl]-1-benzofuran-2-sulfinamide
CID 130412247
3-[2-(1-benzofuran-2-ylsulfonylamino)-4-chlorophenyl]sulfonyl-N,N-dimethylpropanamide
CID 67972691
N-[5-chloro-2-[(2Z,4Z)-2-(methylideneamino)hexa-2,4-dienyl]sulfinylphenyl]-1-benzofuran-2-sulfonamide
CID 138625456
1-benzofuran-2-sulfinic acid
CID 19900751
N-[5-chloro-2-(ethylsulfonylamino)phenyl]-1-benzofuran-2-sulfonamide
CID 67970231
N-[2-[[2-(1-benzofuran-2-ylsulfonylamino)-4-chlorophenyl]disulfanyl]-5-chlorophenyl]-1-benzofuran-2-sulfonamide
CID 86667125
3-benzylsulfonylnaphthalene-2-carboxylic acid
CID 159522049

Frequently Asked Questions

What is the IUPAC name of N-(2-benzylsulfonyl-5-chlorophenyl)-1-benzofuran-2-sulfinamide?
The IUPAC name of N-(2-benzylsulfonyl-5-chlorophenyl)-1-benzofuran-2-sulfinamide (CID 130412277) is N-(2-benzylsulfonyl-5-chlorophenyl)-1-benzofuran-2-sulfinamide.
What is the SMILES notation for N-(2-benzylsulfonyl-5-chlorophenyl)-1-benzofuran-2-sulfinamide?
The canonical SMILES for N-(2-benzylsulfonyl-5-chlorophenyl)-1-benzofuran-2-sulfinamide is O=S(Nc1cc(Cl)ccc1S(=O)(=O)Cc1ccccc1)c1cc2ccccc2o1.
What is the InChIKey of N-(2-benzylsulfonyl-5-chlorophenyl)-1-benzofuran-2-sulfinamide?
The InChIKey is PKOVLYPWBHHCQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClNO4S2/c22-17-10-11-20(29(25,26)14-15-6-2-1-3-7-15)18(13-17)23-28(24)21-12-16-8-4-5-9-19(16)27-21/h1-13,23H,14H2.
What are the key properties of N-(2-benzylsulfonyl-5-chlorophenyl)-1-benzofuran-2-sulfinamide?
N-(2-benzylsulfonyl-5-chlorophenyl)-1-benzofuran-2-sulfinamide has a molecular weight of 445.95 g/mol, XLogP of 5.19, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-benzylsulfonyl-5-chlorophenyl)-1-benzofuran-2-sulfinamide is sourced from PubChem (CID 130412277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).