2-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]acetamide

C25H29N3O6S2 — CID 100791083

IUPAC2-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]acetamide
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)NCCNS(=O)(=O)c2ccc(C)cc2)Cc2ccccc2)cc1
InChIInChI=1S/C25H29N3O6S2/c1-20-8-12-23(13-9-20)35(30,31)27-17-16-26-25(29)19-28(18-21-6-4-3-5-7-21)36(32,33)24-14-10-22(34-2)11-15-24/h3-15,27H,16-19H2,1-2H3,(H,26,29)
InChIKeyWEXFORMSYKCIDY-UHFFFAOYSA-N
MW531.66 g/mol
LogP2.29
Rot. Bonds12

About 2-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]acetamide

2-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]acetamide (PubChem CID 100791083) has the molecular formula C25H29N3O6S2 and a molecular weight of 531.66 g/mol. Its IUPAC name is 2-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]acetamide.

Molecular Properties

Compound Name2-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]acetamide
PubChem CID100791083
Molecular FormulaC25H29N3O6S2
Molecular Weight531.66 g/mol
Exact Mass531.15
IUPAC Name2-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]acetamide
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)NCCNS(=O)(=O)c2ccc(C)cc2)Cc2ccccc2)cc1
InChIInChI=1S/C25H29N3O6S2/c1-20-8-12-23(13-9-20)35(30,31)27-17-16-26-25(29)19-28(18-21-6-4-3-5-7-21)36(32,33)24-14-10-22(34-2)11-15-24/h3-15,27H,16-19H2,1-2H3,(H,26,29)
InChIKeyWEXFORMSYKCIDY-UHFFFAOYSA-N
XLogP2.29
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.66
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[benzyl-(2-methoxy-5-methylphenyl)sulfonylamino]-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]acetamide
CID 100795494
2-[benzyl-(4-methylphenyl)sulfonylamino]-N-butylacetamide
CID 126067032
2-[(4-chlorophenyl)sulfonyl-(2-phenylethyl)amino]-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]acetamide
CID 100790408
2-[benzyl-(4-methoxyphenyl)sulfonylamino]acetic acid
CID 718840
2-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-(pyridin-2-ylmethyl)acetamide
CID 2878917
N-(2-hydroxyethyl)-2-[(4-methylphenyl)methyl-(4-methylphenyl)sulfonylamino]acetamide
CID 126012468
N,N-dibenzyl-4-methoxybenzenesulfonamide
CID 1005048
2-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 2128925
N-(4-methoxyphenyl)-2-[(3-methylphenyl)methyl-(4-methylphenyl)sulfonylamino]acetamide
CID 126070178
2-[benzenesulfonyl-[(4-methoxyphenyl)methyl]amino]-N-[(4-fluorophenyl)methyl]acetamide
CID 134127150
2-[benzyl-(4-methylphenyl)sulfonylamino]-N-propan-2-ylacetamide
CID 3114020
2-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]acetamide
CID 100791093

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]acetamide?
The IUPAC name of 2-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]acetamide (CID 100791083) is 2-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]acetamide.
What is the SMILES notation for 2-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]acetamide?
The canonical SMILES for 2-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]acetamide is COc1ccc(S(=O)(=O)N(CC(=O)NCCNS(=O)(=O)c2ccc(C)cc2)Cc2ccccc2)cc1.
What is the InChIKey of 2-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]acetamide?
The InChIKey is WEXFORMSYKCIDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O6S2/c1-20-8-12-23(13-9-20)35(30,31)27-17-16-26-25(29)19-28(18-21-6-4-3-5-7-21)36(32,33)24-14-10-22(34-2)11-15-24/h3-15,27H,16-19H2,1-2H3,(H,26,29).
What are the key properties of 2-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]acetamide?
2-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]acetamide has a molecular weight of 531.66 g/mol, XLogP of 2.29, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]acetamide is sourced from PubChem (CID 100791083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).