N-[5-chloro-2-[(2Z,4Z)-2-(methylideneamino)hexa-2,4-dienyl]sulfinylphenyl]-1-benzofuran-2-sulfonamide

C21H19ClN2O4S2 — CID 138625456

IUPACN-[5-chloro-2-[(2Z,4Z)-2-(methylideneamino)hexa-2,4-dienyl]sulfinylphenyl]-1-benzofuran-2-sulfonamide
SMILESC=N/C(=C\C=C/C)CS(=O)c1ccc(Cl)cc1NS(=O)(=O)c1cc2ccccc2o1
InChIInChI=1S/C21H19ClN2O4S2/c1-3-4-8-17(23-2)14-29(25)20-11-10-16(22)13-18(20)24-30(26,27)21-12-15-7-5-6-9-19(15)28-21/h3-13,24H,2,14H2,1H3/b4-3-,17-8-
InChIKeyVZNDHFFWZWTVEE-LFSDHGSESA-N
MW462.98 g/mol
LogP5.16
Rot. Bonds8

About N-[5-chloro-2-[(2Z,4Z)-2-(methylideneamino)hexa-2,4-dienyl]sulfinylphenyl]-1-benzofuran-2-sulfonamide

N-[5-chloro-2-[(2Z,4Z)-2-(methylideneamino)hexa-2,4-dienyl]sulfinylphenyl]-1-benzofuran-2-sulfonamide (PubChem CID 138625456) has the molecular formula C21H19ClN2O4S2 and a molecular weight of 462.98 g/mol. Its IUPAC name is N-[5-chloro-2-[(2Z,4Z)-2-(methylideneamino)hexa-2,4-dienyl]sulfinylphenyl]-1-benzofuran-2-sulfonamide.

Molecular Properties

Compound NameN-[5-chloro-2-[(2Z,4Z)-2-(methylideneamino)hexa-2,4-dienyl]sulfinylphenyl]-1-benzofuran-2-sulfonamide
PubChem CID138625456
Molecular FormulaC21H19ClN2O4S2
Molecular Weight462.98 g/mol
Exact Mass462.05
IUPAC NameN-[5-chloro-2-[(2Z,4Z)-2-(methylideneamino)hexa-2,4-dienyl]sulfinylphenyl]-1-benzofuran-2-sulfonamide
SMILESC=N/C(=C\C=C/C)CS(=O)c1ccc(Cl)cc1NS(=O)(=O)c1cc2ccccc2o1
InChIInChI=1S/C21H19ClN2O4S2/c1-3-4-8-17(23-2)14-29(25)20-11-10-16(22)13-18(20)24-30(26,27)21-12-15-7-5-6-9-19(15)28-21/h3-13,24H,2,14H2,1H3/b4-3-,17-8-
InChIKeyVZNDHFFWZWTVEE-LFSDHGSESA-N
XLogP5.16
TPSA88.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.98
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

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
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-[5-chloro-2-[(3,4-difluorophenyl)sulfonylamino]phenyl]-1-benzofuran-2-sulfonamide
CID 67970329
N-[5-chloro-2-[(2-methylsulfonylphenyl)sulfonylamino]phenyl]-1-benzofuran-2-sulfonamide
CID 67970119
2-[[2-(1-benzofuran-2-ylsulfonylamino)-4-chlorophenyl]sulfonylmethyl]benzoic acid
CID 71714818
3-[2-(1-benzofuran-2-ylsulfonylamino)-4-chlorophenyl]sulfonyl-N,N-dimethylpropanamide
CID 67972691
N-[5-chloro-2-[[2-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]-1-benzofuran-2-sulfonamide
CID 67970240
N-[2-(1-benzofuran-2-ylsulfonylamino)-4-chlorophenyl]-1,3-benzodioxole-5-sulfonamide
CID 57383188
N-[5-chloro-2-[(4-phenoxyphenyl)sulfonylamino]phenyl]-1-benzofuran-2-sulfonamide
CID 67970160
N-[5-chloro-2-(pyridin-1-ium-3-ylmethylsulfonyl)phenyl]-1-benzofuran-2-sulfonamide hydroxide
CID 159925690
5-[[2-(1-benzofuran-2-ylsulfonylamino)-4-chlorophenyl]sulfamoyl]-2-ethoxybenzoic acid
CID 57382885

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-2-[(2Z,4Z)-2-(methylideneamino)hexa-2,4-dienyl]sulfinylphenyl]-1-benzofuran-2-sulfonamide?
The IUPAC name of N-[5-chloro-2-[(2Z,4Z)-2-(methylideneamino)hexa-2,4-dienyl]sulfinylphenyl]-1-benzofuran-2-sulfonamide (CID 138625456) is N-[5-chloro-2-[(2Z,4Z)-2-(methylideneamino)hexa-2,4-dienyl]sulfinylphenyl]-1-benzofuran-2-sulfonamide.
What is the SMILES notation for N-[5-chloro-2-[(2Z,4Z)-2-(methylideneamino)hexa-2,4-dienyl]sulfinylphenyl]-1-benzofuran-2-sulfonamide?
The canonical SMILES for N-[5-chloro-2-[(2Z,4Z)-2-(methylideneamino)hexa-2,4-dienyl]sulfinylphenyl]-1-benzofuran-2-sulfonamide is C=N/C(=C\C=C/C)CS(=O)c1ccc(Cl)cc1NS(=O)(=O)c1cc2ccccc2o1.
What is the InChIKey of N-[5-chloro-2-[(2Z,4Z)-2-(methylideneamino)hexa-2,4-dienyl]sulfinylphenyl]-1-benzofuran-2-sulfonamide?
The InChIKey is VZNDHFFWZWTVEE-LFSDHGSESA-N. The full InChI is InChI=1S/C21H19ClN2O4S2/c1-3-4-8-17(23-2)14-29(25)20-11-10-16(22)13-18(20)24-30(26,27)21-12-15-7-5-6-9-19(15)28-21/h3-13,24H,2,14H2,1H3/b4-3-,17-8-.
What are the key properties of N-[5-chloro-2-[(2Z,4Z)-2-(methylideneamino)hexa-2,4-dienyl]sulfinylphenyl]-1-benzofuran-2-sulfonamide?
N-[5-chloro-2-[(2Z,4Z)-2-(methylideneamino)hexa-2,4-dienyl]sulfinylphenyl]-1-benzofuran-2-sulfonamide has a molecular weight of 462.98 g/mol, XLogP of 5.16, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-2-[(2Z,4Z)-2-(methylideneamino)hexa-2,4-dienyl]sulfinylphenyl]-1-benzofuran-2-sulfonamide is sourced from PubChem (CID 138625456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).