N-benzyl-N-[(2-ethanethioylphenyl)methyl]-4-methoxybenzenesulfonamide

C23H23NO3S2 — CID 22711767

IUPACN-benzyl-N-[(2-ethanethioylphenyl)methyl]-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N(Cc2ccccc2)Cc2ccccc2C(C)=S)cc1
InChIInChI=1S/C23H23NO3S2/c1-18(28)23-11-7-6-10-20(23)17-24(16-19-8-4-3-5-9-19)29(25,26)22-14-12-21(27-2)13-15-22/h3-15H,16-17H2,1-2H3
InChIKeyFEMDKRIJBJUJKK-UHFFFAOYSA-N
MW425.58 g/mol
LogP4.82
Rot. Bonds8

About N-benzyl-N-[(2-ethanethioylphenyl)methyl]-4-methoxybenzenesulfonamide

N-benzyl-N-[(2-ethanethioylphenyl)methyl]-4-methoxybenzenesulfonamide (PubChem CID 22711767) has the molecular formula C23H23NO3S2 and a molecular weight of 425.58 g/mol. Its IUPAC name is N-benzyl-N-[(2-ethanethioylphenyl)methyl]-4-methoxybenzenesulfonamide.

Molecular Properties

Compound NameN-benzyl-N-[(2-ethanethioylphenyl)methyl]-4-methoxybenzenesulfonamide
PubChem CID22711767
Molecular FormulaC23H23NO3S2
Molecular Weight425.58 g/mol
Exact Mass425.11
IUPAC NameN-benzyl-N-[(2-ethanethioylphenyl)methyl]-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N(Cc2ccccc2)Cc2ccccc2C(C)=S)cc1
InChIInChI=1S/C23H23NO3S2/c1-18(28)23-11-7-6-10-20(23)17-24(16-19-8-4-3-5-9-19)29(25,26)22-14-12-21(27-2)13-15-22/h3-15H,16-17H2,1-2H3
InChIKeyFEMDKRIJBJUJKK-UHFFFAOYSA-N
XLogP4.82
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.58
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N,N-dibenzyl-4-methoxybenzenesulfonamide
CID 1005048
N-benzyl-4-hydroxy-N-[(4-methoxyphenyl)methyl]benzenesulfonamide
CID 125115855
2-[benzyl-(4-methoxyphenyl)sulfonylamino]acetic acid
CID 718840
N-[4-[[benzenesulfonyl-[(4-methoxyphenyl)methyl]amino]methyl]phenyl]acetamide
CID 141361158
N-benzyl-N-(furan-2-ylmethyl)-4-methoxybenzenesulfonamide
CID 1058767
methyl 3-[benzyl-(4-methoxyphenyl)sulfonylamino]propanoate
CID 22907062
1-[4-(dibenzylsulfamoyl)phenyl]-3-[(4-methoxybenzoyl)amino]thiourea
CID 23661275
N,N-dibenzyl-4-ethoxybenzenesulfonamide
CID 1338803
2-[benzyl-(4-methoxyphenyl)sulfonylamino]benzoate
CID 6968685
N-benzyl-4-methoxy-N-(2-methyl-4-sulfanylbutyl)benzenesulfonamide
CID 87975058
2-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-[4-(diethylsulfamoyl)phenyl]benzamide
CID 21372381
2-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 2128925

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[(2-ethanethioylphenyl)methyl]-4-methoxybenzenesulfonamide?
The IUPAC name of N-benzyl-N-[(2-ethanethioylphenyl)methyl]-4-methoxybenzenesulfonamide (CID 22711767) is N-benzyl-N-[(2-ethanethioylphenyl)methyl]-4-methoxybenzenesulfonamide.
What is the SMILES notation for N-benzyl-N-[(2-ethanethioylphenyl)methyl]-4-methoxybenzenesulfonamide?
The canonical SMILES for N-benzyl-N-[(2-ethanethioylphenyl)methyl]-4-methoxybenzenesulfonamide is COc1ccc(S(=O)(=O)N(Cc2ccccc2)Cc2ccccc2C(C)=S)cc1.
What is the InChIKey of N-benzyl-N-[(2-ethanethioylphenyl)methyl]-4-methoxybenzenesulfonamide?
The InChIKey is FEMDKRIJBJUJKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO3S2/c1-18(28)23-11-7-6-10-20(23)17-24(16-19-8-4-3-5-9-19)29(25,26)22-14-12-21(27-2)13-15-22/h3-15H,16-17H2,1-2H3.
What are the key properties of N-benzyl-N-[(2-ethanethioylphenyl)methyl]-4-methoxybenzenesulfonamide?
N-benzyl-N-[(2-ethanethioylphenyl)methyl]-4-methoxybenzenesulfonamide has a molecular weight of 425.58 g/mol, XLogP of 4.82, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[(2-ethanethioylphenyl)methyl]-4-methoxybenzenesulfonamide is sourced from PubChem (CID 22711767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).