2-[(2,5-dimethylphenyl)sulfonyl-methylamino]-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]acetamide

C20H27N3O5S2 — CID 100780815

IUPAC2-[(2,5-dimethylphenyl)sulfonyl-methylamino]-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]acetamide
SMILESCc1ccc(S(=O)(=O)NCCNC(=O)CN(C)S(=O)(=O)c2cc(C)ccc2C)cc1
InChIInChI=1S/C20H27N3O5S2/c1-15-6-9-18(10-7-15)29(25,26)22-12-11-21-20(24)14-23(4)30(27,28)19-13-16(2)5-8-17(19)3/h5-10,13,22H,11-12,14H2,1-4H3,(H,21,24)
InChIKeyTXDANWDBVMNRLW-UHFFFAOYSA-N
MW453.59 g/mol
LogP1.33
Rot. Bonds9

About 2-[(2,5-dimethylphenyl)sulfonyl-methylamino]-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]acetamide

2-[(2,5-dimethylphenyl)sulfonyl-methylamino]-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]acetamide (PubChem CID 100780815) has the molecular formula C20H27N3O5S2 and a molecular weight of 453.59 g/mol. Its IUPAC name is 2-[(2,5-dimethylphenyl)sulfonyl-methylamino]-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]acetamide.

Molecular Properties

Compound Name2-[(2,5-dimethylphenyl)sulfonyl-methylamino]-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]acetamide
PubChem CID100780815
Molecular FormulaC20H27N3O5S2
Molecular Weight453.59 g/mol
Exact Mass453.14
IUPAC Name2-[(2,5-dimethylphenyl)sulfonyl-methylamino]-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]acetamide
SMILESCc1ccc(S(=O)(=O)NCCNC(=O)CN(C)S(=O)(=O)c2cc(C)ccc2C)cc1
InChIInChI=1S/C20H27N3O5S2/c1-15-6-9-18(10-7-15)29(25,26)22-12-11-21-20(24)14-23(4)30(27,28)19-13-16(2)5-8-17(19)3/h5-10,13,22H,11-12,14H2,1-4H3,(H,21,24)
InChIKeyTXDANWDBVMNRLW-UHFFFAOYSA-N
XLogP1.33
TPSA112.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.59
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[dimethylsulfamoyl(methyl)amino]-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]acetamide
CID 100784878
2-[benzyl-(2-methoxy-5-methylphenyl)sulfonylamino]-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]acetamide
CID 100795494
N-cyclopropyl-2-[(2,5-dimethylphenyl)sulfonyl-methylamino]acetamide
CID 8816801
N-(4-acetamidophenyl)-2-[(2,5-dimethylphenyl)sulfonyl-methylamino]acetamide
CID 100781076
N-[(2R)-butan-2-yl]-2-[(2,5-dimethylphenyl)sulfonyl-methylamino]acetamide
CID 100780938
2-(3-methoxy-N-(2-methoxy-5-methylphenyl)sulfonylanilino)-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]acetamide
CID 100797142
2-(4-ethoxy-N-(2-methoxy-5-methylphenyl)sulfonylanilino)-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]acetamide
CID 100797192
2-[(2,5-dimethylphenyl)sulfonyl-methylamino]-N-(oxolan-2-ylmethyl)acetamide
CID 133255030
2-[(2-methoxy-5-methylphenyl)sulfonyl-methylamino]-N-propylacetamide
CID 3271656
4-(methylamino)-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]butanamide
CID 119704161
N-(4-bromo-2-methylphenyl)-2-[(2,5-dimethylphenyl)sulfonyl-methylamino]acetamide
CID 26943608
2-(2-tert-butyl-4-methylphenoxy)-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]acetamide
CID 108572463

Frequently Asked Questions

What is the IUPAC name of 2-[(2,5-dimethylphenyl)sulfonyl-methylamino]-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]acetamide?
The IUPAC name of 2-[(2,5-dimethylphenyl)sulfonyl-methylamino]-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]acetamide (CID 100780815) is 2-[(2,5-dimethylphenyl)sulfonyl-methylamino]-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]acetamide.
What is the SMILES notation for 2-[(2,5-dimethylphenyl)sulfonyl-methylamino]-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]acetamide?
The canonical SMILES for 2-[(2,5-dimethylphenyl)sulfonyl-methylamino]-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]acetamide is Cc1ccc(S(=O)(=O)NCCNC(=O)CN(C)S(=O)(=O)c2cc(C)ccc2C)cc1.
What is the InChIKey of 2-[(2,5-dimethylphenyl)sulfonyl-methylamino]-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]acetamide?
The InChIKey is TXDANWDBVMNRLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O5S2/c1-15-6-9-18(10-7-15)29(25,26)22-12-11-21-20(24)14-23(4)30(27,28)19-13-16(2)5-8-17(19)3/h5-10,13,22H,11-12,14H2,1-4H3,(H,21,24).
What are the key properties of 2-[(2,5-dimethylphenyl)sulfonyl-methylamino]-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]acetamide?
2-[(2,5-dimethylphenyl)sulfonyl-methylamino]-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]acetamide has a molecular weight of 453.59 g/mol, XLogP of 1.33, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,5-dimethylphenyl)sulfonyl-methylamino]-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]acetamide is sourced from PubChem (CID 100780815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).