N-[2-(3,4-dimethylphenyl)sulfanylethyl]-4-methoxybenzenesulfonamide

C17H21NO3S2 — CID 31392089

IUPACN-[2-(3,4-dimethylphenyl)sulfanylethyl]-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCCSc2ccc(C)c(C)c2)cc1
InChIInChI=1S/C17H21NO3S2/c1-13-4-7-16(12-14(13)2)22-11-10-18-23(19,20)17-8-5-15(21-3)6-9-17/h4-9,12,18H,10-11H2,1-3H3
InChIKeyCFEMTCWMYIZMLI-UHFFFAOYSA-N
MW351.49 g/mol
LogP3.38
Rot. Bonds7

About N-[2-(3,4-dimethylphenyl)sulfanylethyl]-4-methoxybenzenesulfonamide

N-[2-(3,4-dimethylphenyl)sulfanylethyl]-4-methoxybenzenesulfonamide (PubChem CID 31392089) has the molecular formula C17H21NO3S2 and a molecular weight of 351.49 g/mol. Its IUPAC name is N-[2-(3,4-dimethylphenyl)sulfanylethyl]-4-methoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethylphenyl)sulfanylethyl]-4-methoxybenzenesulfonamide
PubChem CID31392089
Molecular FormulaC17H21NO3S2
Molecular Weight351.49 g/mol
Exact Mass351.10
IUPAC NameN-[2-(3,4-dimethylphenyl)sulfanylethyl]-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCCSc2ccc(C)c(C)c2)cc1
InChIInChI=1S/C17H21NO3S2/c1-13-4-7-16(12-14(13)2)22-11-10-18-23(19,20)17-8-5-15(21-3)6-9-17/h4-9,12,18H,10-11H2,1-3H3
InChIKeyCFEMTCWMYIZMLI-UHFFFAOYSA-N
XLogP3.38
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.49
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-methoxy-3-methyl-N-[2-(4-methylphenyl)sulfanylethyl]benzenesulfonamide
CID 2198100
methyl 2-[4-[2-[(4-methoxyphenyl)sulfonylamino]ethylsulfanyl]phenyl]acetate
CID 10340660
N-[2-(4-ethylphenyl)sulfanylethyl]-3,4-dimethylbenzenesulfonamide
CID 141168989
4-methoxy-N-[3-[(4-methoxyphenyl)sulfonylamino]propyl]benzenesulfonamide
CID 2164945
4-methoxy-N-[2-(4-methoxyphenyl)ethyl]-3-methylbenzenesulfonamide
CID 848320
N-[2-(4-chloro-2-methylphenoxy)ethyl]-4-methoxybenzenesulfonamide
CID 113102633
N-(2-hydroxyethyl)-4-methoxybenzenesulfonamide
CID 2055080
4-methoxy-N-[2-(propan-2-ylamino)ethyl]benzenesulfonamide
CID 62663524
4-ethylsulfonyl-N-[2-(4-methylphenyl)sulfanylethyl]benzenesulfonamide
CID 55904601
2-(4-methoxy-3-methylphenyl)sulfanyl-N-methylethanamine
CID 117032557
N-[2-(3,5-dimethoxyphenyl)ethyl]-4-methoxybenzenesulfonamide
CID 25039968
3-[(3,4-dimethylphenyl)sulfonylamino]-N-(4-methoxyphenyl)propanamide
CID 9412008

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethylphenyl)sulfanylethyl]-4-methoxybenzenesulfonamide?
The IUPAC name of N-[2-(3,4-dimethylphenyl)sulfanylethyl]-4-methoxybenzenesulfonamide (CID 31392089) is N-[2-(3,4-dimethylphenyl)sulfanylethyl]-4-methoxybenzenesulfonamide.
What is the SMILES notation for N-[2-(3,4-dimethylphenyl)sulfanylethyl]-4-methoxybenzenesulfonamide?
The canonical SMILES for N-[2-(3,4-dimethylphenyl)sulfanylethyl]-4-methoxybenzenesulfonamide is COc1ccc(S(=O)(=O)NCCSc2ccc(C)c(C)c2)cc1.
What is the InChIKey of N-[2-(3,4-dimethylphenyl)sulfanylethyl]-4-methoxybenzenesulfonamide?
The InChIKey is CFEMTCWMYIZMLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO3S2/c1-13-4-7-16(12-14(13)2)22-11-10-18-23(19,20)17-8-5-15(21-3)6-9-17/h4-9,12,18H,10-11H2,1-3H3.
What are the key properties of N-[2-(3,4-dimethylphenyl)sulfanylethyl]-4-methoxybenzenesulfonamide?
N-[2-(3,4-dimethylphenyl)sulfanylethyl]-4-methoxybenzenesulfonamide has a molecular weight of 351.49 g/mol, XLogP of 3.38, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethylphenyl)sulfanylethyl]-4-methoxybenzenesulfonamide is sourced from PubChem (CID 31392089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).