N,N-dimethyl-3-(4-methylphenyl)sulfonylsulfanyl-1-benzofuran-2-amine

C17H17NO3S2 — CID 177432416

IUPACN,N-dimethyl-3-(4-methylphenyl)sulfonylsulfanyl-1-benzofuran-2-amine
SMILESCc1ccc(S(=O)(=O)Sc2c(N(C)C)oc3ccccc23)cc1
InChIInChI=1S/C17H17NO3S2/c1-12-8-10-13(11-9-12)23(19,20)22-16-14-6-4-5-7-15(14)21-17(16)18(2)3/h4-11H,1-3H3
InChIKeyVEGZYWYTFICMRO-UHFFFAOYSA-N
MW347.46 g/mol
LogP4.29
Rot. Bonds4

About N,N-dimethyl-3-(4-methylphenyl)sulfonylsulfanyl-1-benzofuran-2-amine

N,N-dimethyl-3-(4-methylphenyl)sulfonylsulfanyl-1-benzofuran-2-amine (PubChem CID 177432416) has the molecular formula C17H17NO3S2 and a molecular weight of 347.46 g/mol. Its IUPAC name is N,N-dimethyl-3-(4-methylphenyl)sulfonylsulfanyl-1-benzofuran-2-amine.

Molecular Properties

Compound NameN,N-dimethyl-3-(4-methylphenyl)sulfonylsulfanyl-1-benzofuran-2-amine
PubChem CID177432416
Molecular FormulaC17H17NO3S2
Molecular Weight347.46 g/mol
Exact Mass347.06
IUPAC NameN,N-dimethyl-3-(4-methylphenyl)sulfonylsulfanyl-1-benzofuran-2-amine
SMILESCc1ccc(S(=O)(=O)Sc2c(N(C)C)oc3ccccc23)cc1
InChIInChI=1S/C17H17NO3S2/c1-12-8-10-13(11-9-12)23(19,20)22-16-14-6-4-5-7-15(14)21-17(16)18(2)3/h4-11H,1-3H3
InChIKeyVEGZYWYTFICMRO-UHFFFAOYSA-N
XLogP4.29
TPSA50.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[4-[4-(4-methylphenyl)sulfonylsulfanylphenyl]phenyl]phenyl]dibenzofuran
CID 129199524
3-(4-methylphenyl)sulfonylsulfanyl-7-phenyldibenzofuran
CID 139319264
1-bromo-2-(4-methylphenyl)sulfonylsulfanylbenzene
CID 122202525
[2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl] 4-methylbenzenesulfonate
CID 135265484
2,5-bis[(4-methylphenyl)sulfonylsulfanyl]-1,3,4-thiadiazole
CID 18731428
3-(benzenesulfonyl)-4-(4-methylphenyl)chromen-2-one
CID 132542987
1-methyl-2-(4-methylphenyl)sulfonylsulfanyl-4H-pyridine
CID 22167019
N-(4-amino-3-methylchromen-2-ylidene)-4-methylbenzenesulfonamide
CID 141462604
4-(dimethylamino)-3-methylchromen-2-one
CID 87273287
imino-methyl-(4-methylphenyl)-oxo-λ6-sulfane
CID 25041566
[2-[(4-methylphenyl)sulfonylmethyl]-1-benzofuran-3-yl]-phenylmethanone
CID 139050102
3-[[2-(4-methylphenyl)sulfonylacetyl]amino]-1-benzofuran-2-carboxamide
CID 43980597

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-3-(4-methylphenyl)sulfonylsulfanyl-1-benzofuran-2-amine?
The IUPAC name of N,N-dimethyl-3-(4-methylphenyl)sulfonylsulfanyl-1-benzofuran-2-amine (CID 177432416) is N,N-dimethyl-3-(4-methylphenyl)sulfonylsulfanyl-1-benzofuran-2-amine.
What is the SMILES notation for N,N-dimethyl-3-(4-methylphenyl)sulfonylsulfanyl-1-benzofuran-2-amine?
The canonical SMILES for N,N-dimethyl-3-(4-methylphenyl)sulfonylsulfanyl-1-benzofuran-2-amine is Cc1ccc(S(=O)(=O)Sc2c(N(C)C)oc3ccccc23)cc1.
What is the InChIKey of N,N-dimethyl-3-(4-methylphenyl)sulfonylsulfanyl-1-benzofuran-2-amine?
The InChIKey is VEGZYWYTFICMRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO3S2/c1-12-8-10-13(11-9-12)23(19,20)22-16-14-6-4-5-7-15(14)21-17(16)18(2)3/h4-11H,1-3H3.
What are the key properties of N,N-dimethyl-3-(4-methylphenyl)sulfonylsulfanyl-1-benzofuran-2-amine?
N,N-dimethyl-3-(4-methylphenyl)sulfonylsulfanyl-1-benzofuran-2-amine has a molecular weight of 347.46 g/mol, XLogP of 4.29, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-3-(4-methylphenyl)sulfonylsulfanyl-1-benzofuran-2-amine is sourced from PubChem (CID 177432416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).