N-[2-[[2-(benzenesulfonamido)-4-methylsulfanylbutanoyl]amino]ethyl]-4-methoxybenzamide

C21H27N3O5S2 — CID 55960223

IUPACN-[2-[[2-(benzenesulfonamido)-4-methylsulfanylbutanoyl]amino]ethyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NCCNC(=O)C(CCSC)NS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C21H27N3O5S2/c1-29-17-10-8-16(9-11-17)20(25)22-13-14-23-21(26)19(12-15-30-2)24-31(27,28)18-6-4-3-5-7-18/h3-11,19,24H,12-15H2,1-2H3,(H,22,25)(H,23,26)
InChIKeyLAZKCDAVWFKXHS-UHFFFAOYSA-N
MW465.60 g/mol
LogP1.64
Rot. Bonds12

About N-[2-[[2-(benzenesulfonamido)-4-methylsulfanylbutanoyl]amino]ethyl]-4-methoxybenzamide

N-[2-[[2-(benzenesulfonamido)-4-methylsulfanylbutanoyl]amino]ethyl]-4-methoxybenzamide (PubChem CID 55960223) has the molecular formula C21H27N3O5S2 and a molecular weight of 465.60 g/mol. Its IUPAC name is N-[2-[[2-(benzenesulfonamido)-4-methylsulfanylbutanoyl]amino]ethyl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[2-[[2-(benzenesulfonamido)-4-methylsulfanylbutanoyl]amino]ethyl]-4-methoxybenzamide
PubChem CID55960223
Molecular FormulaC21H27N3O5S2
Molecular Weight465.60 g/mol
Exact Mass465.14
IUPAC NameN-[2-[[2-(benzenesulfonamido)-4-methylsulfanylbutanoyl]amino]ethyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NCCNC(=O)C(CCSC)NS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C21H27N3O5S2/c1-29-17-10-8-16(9-11-17)20(25)22-13-14-23-21(26)19(12-15-30-2)24-31(27,28)18-6-4-3-5-7-18/h3-11,19,24H,12-15H2,1-2H3,(H,22,25)(H,23,26)
InChIKeyLAZKCDAVWFKXHS-UHFFFAOYSA-N
XLogP1.64
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.60
LogP ≤ 51.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[1-[2-[(4-methoxyphenyl)sulfonylamino]ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 43050505
2-(benzenesulfonamido)-N-[2-(2-methoxyethoxy)ethyl]-4-methylsulfanylbutanamide
CID 55685228
2-(benzenesulfonamido)-N-[2-(2-methoxyphenoxy)ethyl]-4-methylsulfanylbutanamide
CID 55343823
2-[(4-chlorophenyl)sulfonylamino]-N-[2-(4-methoxyphenoxy)ethyl]-4-methylsulfanylbutanamide
CID 24551133
(2S)-2-[(4-methoxyphenyl)sulfonylamino]-4-methylsulfanylbutanoate
CID 2404775
methyl (2S)-2-(benzenesulfonamido)-4-methylsulfanylbutanoate
CID 7426963
methyl 2-[[3-[[2-(benzenesulfonamido)-4-methylsulfanylbutanoyl]amino]benzoyl]amino]acetate
CID 55962404
N-[1-[2-(3-methoxy-4-propan-2-yloxybenzoyl)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]benzenesulfonamide
CID 55348608
2-[(2-fluorophenyl)sulfonylamino]-N-[(6-methoxynaphthalen-2-yl)methyl]-4-methylsulfanylbutanamide
CID 24598971
N-[1-(2-benzoylhydrazinyl)-4-methylsulfanyl-1-oxobutan-2-yl]-4-methylbenzenesulfonamide
CID 46651971
(2S)-2-(benzenesulfonamido)-4-methylsulfanyl-N-[(4-sulfamoylphenyl)methyl]butanamide
CID 26709302
4-methoxy-N-[(2S)-4-methylsulfanyl-1-oxo-1-(4-phenylanilino)butan-2-yl]benzamide
CID 40810651

Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-(benzenesulfonamido)-4-methylsulfanylbutanoyl]amino]ethyl]-4-methoxybenzamide?
The IUPAC name of N-[2-[[2-(benzenesulfonamido)-4-methylsulfanylbutanoyl]amino]ethyl]-4-methoxybenzamide (CID 55960223) is N-[2-[[2-(benzenesulfonamido)-4-methylsulfanylbutanoyl]amino]ethyl]-4-methoxybenzamide.
What is the SMILES notation for N-[2-[[2-(benzenesulfonamido)-4-methylsulfanylbutanoyl]amino]ethyl]-4-methoxybenzamide?
The canonical SMILES for N-[2-[[2-(benzenesulfonamido)-4-methylsulfanylbutanoyl]amino]ethyl]-4-methoxybenzamide is COc1ccc(C(=O)NCCNC(=O)C(CCSC)NS(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of N-[2-[[2-(benzenesulfonamido)-4-methylsulfanylbutanoyl]amino]ethyl]-4-methoxybenzamide?
The InChIKey is LAZKCDAVWFKXHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O5S2/c1-29-17-10-8-16(9-11-17)20(25)22-13-14-23-21(26)19(12-15-30-2)24-31(27,28)18-6-4-3-5-7-18/h3-11,19,24H,12-15H2,1-2H3,(H,22,25)(H,23,26).
What are the key properties of N-[2-[[2-(benzenesulfonamido)-4-methylsulfanylbutanoyl]amino]ethyl]-4-methoxybenzamide?
N-[2-[[2-(benzenesulfonamido)-4-methylsulfanylbutanoyl]amino]ethyl]-4-methoxybenzamide has a molecular weight of 465.60 g/mol, XLogP of 1.64, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[2-(benzenesulfonamido)-4-methylsulfanylbutanoyl]amino]ethyl]-4-methoxybenzamide is sourced from PubChem (CID 55960223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).