N-[2-[(3-aminophenyl)methylsulfanyl]-5-chlorophenyl]-1-benzofuran-2-sulfonamide;N-[2-[(3-aminophenyl)methylsulfinyl]-5-chlorophenyl]-1-benzofuran-2-sulfonamide

C42H34Cl2N4O7S4 — CID 88536903

IUPACN-[2-[(3-aminophenyl)methylsulfanyl]-5-chlorophenyl]-1-benzofuran-2-sulfonamide;N-[2-[(3-aminophenyl)methylsulfinyl]-5-chlorophenyl]-1-benzofuran-2-sulfonamide
SMILESNc1cccc(CS(=O)c2ccc(Cl)cc2NS(=O)(=O)c2cc3ccccc3o2)c1.Nc1cccc(CSc2ccc(Cl)cc2NS(=O)(=O)c2cc3ccccc3o2)c1
InChIInChI=1S/C21H17ClN2O4S2.C21H17ClN2O3S2/c22-16-8-9-20(29(25)13-14-4-3-6-17(23)10-14)18(12-16)24-30(26,27)21-11-15-5-1-2-7-19(15)28-21;22-16-8-9-20(28-13-14-4-3-6-17(23)10-14)18(12-16)24-29(25,26)21-11-15-5-1-2-7-19(15)27-21/h1-12,24H,13,23H2;1-12,24H,13,23H2
InChIKeyDVRKPQKNBXIQIG-UHFFFAOYSA-N
MW905.93 g/mol
LogP10.54
Rot. Bonds12

About N-[2-[(3-aminophenyl)methylsulfanyl]-5-chlorophenyl]-1-benzofuran-2-sulfonamide;N-[2-[(3-aminophenyl)methylsulfinyl]-5-chlorophenyl]-1-benzofuran-2-sulfonamide

N-[2-[(3-aminophenyl)methylsulfanyl]-5-chlorophenyl]-1-benzofuran-2-sulfonamide;N-[2-[(3-aminophenyl)methylsulfinyl]-5-chlorophenyl]-1-benzofuran-2-sulfonamide (PubChem CID 88536903) has the molecular formula C42H34Cl2N4O7S4 and a molecular weight of 905.93 g/mol. Its IUPAC name is N-[2-[(3-aminophenyl)methylsulfanyl]-5-chlorophenyl]-1-benzofuran-2-sulfonamide;N-[2-[(3-aminophenyl)methylsulfinyl]-5-chlorophenyl]-1-benzofuran-2-sulfonamide.

Molecular Properties

Compound NameN-[2-[(3-aminophenyl)methylsulfanyl]-5-chlorophenyl]-1-benzofuran-2-sulfonamide;N-[2-[(3-aminophenyl)methylsulfinyl]-5-chlorophenyl]-1-benzofuran-2-sulfonamide
PubChem CID88536903
Molecular FormulaC42H34Cl2N4O7S4
Molecular Weight905.93 g/mol
Exact Mass904.07
IUPAC NameN-[2-[(3-aminophenyl)methylsulfanyl]-5-chlorophenyl]-1-benzofuran-2-sulfonamide;N-[2-[(3-aminophenyl)methylsulfinyl]-5-chlorophenyl]-1-benzofuran-2-sulfonamide
SMILESNc1cccc(CS(=O)c2ccc(Cl)cc2NS(=O)(=O)c2cc3ccccc3o2)c1.Nc1cccc(CSc2ccc(Cl)cc2NS(=O)(=O)c2cc3ccccc3o2)c1
InChIInChI=1S/C21H17ClN2O4S2.C21H17ClN2O3S2/c22-16-8-9-20(29(25)13-14-4-3-6-17(23)10-14)18(12-16)24-30(26,27)21-11-15-5-1-2-7-19(15)28-21;22-16-8-9-20(28-13-14-4-3-6-17(23)10-14)18(12-16)24-29(25,26)21-11-15-5-1-2-7-19(15)27-21/h1-12,24H,13,23H2;1-12,24H,13,23H2
InChIKeyDVRKPQKNBXIQIG-UHFFFAOYSA-N
XLogP10.54
TPSA187.73 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500905.93
LogP ≤ 510.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(3-aminophenyl)methylsulfanyl]-5-chlorophenyl]-1-benzofuran-2-sulfonamide;N-[2-[(3-aminophenyl)methylsulfinyl]-5-chlorophenyl]-1-benzofuran-2-sulfonamide?
The IUPAC name of N-[2-[(3-aminophenyl)methylsulfanyl]-5-chlorophenyl]-1-benzofuran-2-sulfonamide;N-[2-[(3-aminophenyl)methylsulfinyl]-5-chlorophenyl]-1-benzofuran-2-sulfonamide (CID 88536903) is N-[2-[(3-aminophenyl)methylsulfanyl]-5-chlorophenyl]-1-benzofuran-2-sulfonamide;N-[2-[(3-aminophenyl)methylsulfinyl]-5-chlorophenyl]-1-benzofuran-2-sulfonamide.
What is the SMILES notation for N-[2-[(3-aminophenyl)methylsulfanyl]-5-chlorophenyl]-1-benzofuran-2-sulfonamide;N-[2-[(3-aminophenyl)methylsulfinyl]-5-chlorophenyl]-1-benzofuran-2-sulfonamide?
The canonical SMILES for N-[2-[(3-aminophenyl)methylsulfanyl]-5-chlorophenyl]-1-benzofuran-2-sulfonamide;N-[2-[(3-aminophenyl)methylsulfinyl]-5-chlorophenyl]-1-benzofuran-2-sulfonamide is Nc1cccc(CS(=O)c2ccc(Cl)cc2NS(=O)(=O)c2cc3ccccc3o2)c1.Nc1cccc(CSc2ccc(Cl)cc2NS(=O)(=O)c2cc3ccccc3o2)c1.
What is the InChIKey of N-[2-[(3-aminophenyl)methylsulfanyl]-5-chlorophenyl]-1-benzofuran-2-sulfonamide;N-[2-[(3-aminophenyl)methylsulfinyl]-5-chlorophenyl]-1-benzofuran-2-sulfonamide?
The InChIKey is DVRKPQKNBXIQIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN2O4S2.C21H17ClN2O3S2/c22-16-8-9-20(29(25)13-14-4-3-6-17(23)10-14)18(12-16)24-30(26,27)21-11-15-5-1-2-7-19(15)28-21;22-16-8-9-20(28-13-14-4-3-6-17(23)10-14)18(12-16)24-29(25,26)21-11-15-5-1-2-7-19(15)27-21/h1-12,24H,13,23H2;1-12,24H,13,23H2.
What are the key properties of N-[2-[(3-aminophenyl)methylsulfanyl]-5-chlorophenyl]-1-benzofuran-2-sulfonamide;N-[2-[(3-aminophenyl)methylsulfinyl]-5-chlorophenyl]-1-benzofuran-2-sulfonamide?
N-[2-[(3-aminophenyl)methylsulfanyl]-5-chlorophenyl]-1-benzofuran-2-sulfonamide;N-[2-[(3-aminophenyl)methylsulfinyl]-5-chlorophenyl]-1-benzofuran-2-sulfonamide has a molecular weight of 905.93 g/mol, XLogP of 10.54, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3-aminophenyl)methylsulfanyl]-5-chlorophenyl]-1-benzofuran-2-sulfonamide;N-[2-[(3-aminophenyl)methylsulfinyl]-5-chlorophenyl]-1-benzofuran-2-sulfonamide is sourced from PubChem (CID 88536903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).