2-(benzenesulfonamido)-N-[4-methoxy-3-(2-methoxyethoxy)phenyl]-4-methylsulfanylbutanamide

C21H28N2O6S2 — CID 55626826

IUPAC2-(benzenesulfonamido)-N-[4-methoxy-3-(2-methoxyethoxy)phenyl]-4-methylsulfanylbutanamide
SMILESCOCCOc1cc(NC(=O)C(CCSC)NS(=O)(=O)c2ccccc2)ccc1OC
InChIInChI=1S/C21H28N2O6S2/c1-27-12-13-29-20-15-16(9-10-19(20)28-2)22-21(24)18(11-14-30-3)23-31(25,26)17-7-5-4-6-8-17/h4-10,15,18,23H,11-14H2,1-3H3,(H,22,24)
InChIKeyGAKLQJJVBMFSQB-UHFFFAOYSA-N
MW468.60 g/mol
LogP2.76
Rot. Bonds13

About 2-(benzenesulfonamido)-N-[4-methoxy-3-(2-methoxyethoxy)phenyl]-4-methylsulfanylbutanamide

2-(benzenesulfonamido)-N-[4-methoxy-3-(2-methoxyethoxy)phenyl]-4-methylsulfanylbutanamide (PubChem CID 55626826) has the molecular formula C21H28N2O6S2 and a molecular weight of 468.60 g/mol. Its IUPAC name is 2-(benzenesulfonamido)-N-[4-methoxy-3-(2-methoxyethoxy)phenyl]-4-methylsulfanylbutanamide.

Molecular Properties

Compound Name2-(benzenesulfonamido)-N-[4-methoxy-3-(2-methoxyethoxy)phenyl]-4-methylsulfanylbutanamide
PubChem CID55626826
Molecular FormulaC21H28N2O6S2
Molecular Weight468.60 g/mol
Exact Mass468.14
IUPAC Name2-(benzenesulfonamido)-N-[4-methoxy-3-(2-methoxyethoxy)phenyl]-4-methylsulfanylbutanamide
SMILESCOCCOc1cc(NC(=O)C(CCSC)NS(=O)(=O)c2ccccc2)ccc1OC
InChIInChI=1S/C21H28N2O6S2/c1-27-12-13-29-20-15-16(9-10-19(20)28-2)22-21(24)18(11-14-30-3)23-31(25,26)17-7-5-4-6-8-17/h4-10,15,18,23H,11-14H2,1-3H3,(H,22,24)
InChIKeyGAKLQJJVBMFSQB-UHFFFAOYSA-N
XLogP2.76
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.60
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(benzenesulfonamido)-N-[2-(2-methoxyphenoxy)ethyl]-4-methylsulfanylbutanamide
CID 55343823
(2S)-2-(benzenesulfonamido)-N-(6-methoxy-3-pyridinyl)-4-methylsulfanylbutanamide
CID 40713383
(2S)-2-(benzenesulfonamido)-N-(3-fluorophenyl)-4-methylsulfanylbutanamide
CID 9412291
2-(benzenesulfonamido)-N-[2-(2-methoxyethoxy)ethyl]-4-methylsulfanylbutanamide
CID 55685228
(2S)-2-(benzenesulfonamido)-N-(4-ethylphenyl)-4-methylsulfanylbutanamide
CID 9212809
N-[1-[2-(3-methoxy-4-propan-2-yloxybenzoyl)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]benzenesulfonamide
CID 55348608
methyl 2-[[3-[[2-(benzenesulfonamido)-4-methylsulfanylbutanoyl]amino]benzoyl]amino]acetate
CID 55962404
methyl (2S)-2-(benzenesulfonamido)-4-methylsulfanylbutanoate
CID 7426963
(2S)-2-(benzenesulfonamido)-N-(3,4-dimethoxyphenyl)propanamide
CID 51432486
4-methylsulfanyl-2-[[(E)-2-phenylethenyl]sulfonylamino]-N-(3,4,5-trimethoxyphenyl)butanamide
CID 16573293
2-(benzenesulfonamido)-N-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]-4-methylsulfanylbutanamide
CID 55382300
N-[2-[[2-(benzenesulfonamido)-4-methylsulfanylbutanoyl]amino]ethyl]-4-methoxybenzamide
CID 55960223

Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonamido)-N-[4-methoxy-3-(2-methoxyethoxy)phenyl]-4-methylsulfanylbutanamide?
The IUPAC name of 2-(benzenesulfonamido)-N-[4-methoxy-3-(2-methoxyethoxy)phenyl]-4-methylsulfanylbutanamide (CID 55626826) is 2-(benzenesulfonamido)-N-[4-methoxy-3-(2-methoxyethoxy)phenyl]-4-methylsulfanylbutanamide.
What is the SMILES notation for 2-(benzenesulfonamido)-N-[4-methoxy-3-(2-methoxyethoxy)phenyl]-4-methylsulfanylbutanamide?
The canonical SMILES for 2-(benzenesulfonamido)-N-[4-methoxy-3-(2-methoxyethoxy)phenyl]-4-methylsulfanylbutanamide is COCCOc1cc(NC(=O)C(CCSC)NS(=O)(=O)c2ccccc2)ccc1OC.
What is the InChIKey of 2-(benzenesulfonamido)-N-[4-methoxy-3-(2-methoxyethoxy)phenyl]-4-methylsulfanylbutanamide?
The InChIKey is GAKLQJJVBMFSQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O6S2/c1-27-12-13-29-20-15-16(9-10-19(20)28-2)22-21(24)18(11-14-30-3)23-31(25,26)17-7-5-4-6-8-17/h4-10,15,18,23H,11-14H2,1-3H3,(H,22,24).
What are the key properties of 2-(benzenesulfonamido)-N-[4-methoxy-3-(2-methoxyethoxy)phenyl]-4-methylsulfanylbutanamide?
2-(benzenesulfonamido)-N-[4-methoxy-3-(2-methoxyethoxy)phenyl]-4-methylsulfanylbutanamide has a molecular weight of 468.60 g/mol, XLogP of 2.76, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonamido)-N-[4-methoxy-3-(2-methoxyethoxy)phenyl]-4-methylsulfanylbutanamide is sourced from PubChem (CID 55626826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).