4-[[2-[(2,5-dimethylphenyl)sulfonylamino]ethylcarbamoylamino]methyl]-N-methyl-N-propan-2-ylbenzamide

C23H32N4O4S — CID 55746394

IUPAC4-[[2-[(2,5-dimethylphenyl)sulfonylamino]ethylcarbamoylamino]methyl]-N-methyl-N-propan-2-ylbenzamide
SMILESCc1ccc(C)c(S(=O)(=O)NCCNC(=O)NCc2ccc(C(=O)N(C)C(C)C)cc2)c1
InChIInChI=1S/C23H32N4O4S/c1-16(2)27(5)22(28)20-10-8-19(9-11-20)15-25-23(29)24-12-13-26-32(30,31)21-14-17(3)6-7-18(21)4/h6-11,14,16,26H,12-13,15H2,1-5H3,(H2,24,25,29)
InChIKeyRUWSBVSXNNDVLL-UHFFFAOYSA-N
MW460.60 g/mol
LogP2.56
Rot. Bonds9

About 4-[[2-[(2,5-dimethylphenyl)sulfonylamino]ethylcarbamoylamino]methyl]-N-methyl-N-propan-2-ylbenzamide

4-[[2-[(2,5-dimethylphenyl)sulfonylamino]ethylcarbamoylamino]methyl]-N-methyl-N-propan-2-ylbenzamide (PubChem CID 55746394) has the molecular formula C23H32N4O4S and a molecular weight of 460.60 g/mol. Its IUPAC name is 4-[[2-[(2,5-dimethylphenyl)sulfonylamino]ethylcarbamoylamino]methyl]-N-methyl-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name4-[[2-[(2,5-dimethylphenyl)sulfonylamino]ethylcarbamoylamino]methyl]-N-methyl-N-propan-2-ylbenzamide
PubChem CID55746394
Molecular FormulaC23H32N4O4S
Molecular Weight460.60 g/mol
Exact Mass460.21
IUPAC Name4-[[2-[(2,5-dimethylphenyl)sulfonylamino]ethylcarbamoylamino]methyl]-N-methyl-N-propan-2-ylbenzamide
SMILESCc1ccc(C)c(S(=O)(=O)NCCNC(=O)NCc2ccc(C(=O)N(C)C(C)C)cc2)c1
InChIInChI=1S/C23H32N4O4S/c1-16(2)27(5)22(28)20-10-8-19(9-11-20)15-25-23(29)24-12-13-26-32(30,31)21-14-17(3)6-7-18(21)4/h6-11,14,16,26H,12-13,15H2,1-5H3,(H2,24,25,29)
InChIKeyRUWSBVSXNNDVLL-UHFFFAOYSA-N
XLogP2.56
TPSA107.61 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.60
LogP ≤ 52.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(2,5-dimethylphenyl)sulfonylamino]-N-[(4-methylphenyl)methyl]propanamide
CID 24637071
4-[[(2,5-dimethylphenyl)sulfonylamino]methyl]benzoic acid
CID 852333
3-[(2,5-dimethylphenyl)sulfonylamino]-N-[(4-fluorophenyl)methyl]propanamide
CID 7478808
4-[[3-[(4-tert-butylphenyl)sulfonylamino]propanoylamino]methyl]-N-methyl-N-propan-2-ylbenzamide
CID 55636112
N-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]benzamide
CID 24663420
1-benzyl-3-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-2-methylguanidine
CID 110952970
[(2R)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 2-[(2,5-dimethylphenyl)sulfonylamino]acetate
CID 8890164
1,3-bis[(2,5-dimethylphenyl)sulfonyl]urea
CID 134090359
2-[(2,5-dimethylphenyl)sulfonylamino]-N-[(4-fluorophenyl)methyl]acetamide
CID 112992587
4-[[2-(4-chlorophenoxy)ethylcarbamoylamino]methyl]-N-methyl-N-propan-2-ylbenzamide
CID 55740134
2,5-dimethyl-N-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]benzenesulfonamide
CID 55464498
N-[2-[(2,4-dimethylphenyl)sulfonylamino]ethyl]acetamide
CID 31391784

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(2,5-dimethylphenyl)sulfonylamino]ethylcarbamoylamino]methyl]-N-methyl-N-propan-2-ylbenzamide?
The IUPAC name of 4-[[2-[(2,5-dimethylphenyl)sulfonylamino]ethylcarbamoylamino]methyl]-N-methyl-N-propan-2-ylbenzamide (CID 55746394) is 4-[[2-[(2,5-dimethylphenyl)sulfonylamino]ethylcarbamoylamino]methyl]-N-methyl-N-propan-2-ylbenzamide.
What is the SMILES notation for 4-[[2-[(2,5-dimethylphenyl)sulfonylamino]ethylcarbamoylamino]methyl]-N-methyl-N-propan-2-ylbenzamide?
The canonical SMILES for 4-[[2-[(2,5-dimethylphenyl)sulfonylamino]ethylcarbamoylamino]methyl]-N-methyl-N-propan-2-ylbenzamide is Cc1ccc(C)c(S(=O)(=O)NCCNC(=O)NCc2ccc(C(=O)N(C)C(C)C)cc2)c1.
What is the InChIKey of 4-[[2-[(2,5-dimethylphenyl)sulfonylamino]ethylcarbamoylamino]methyl]-N-methyl-N-propan-2-ylbenzamide?
The InChIKey is RUWSBVSXNNDVLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O4S/c1-16(2)27(5)22(28)20-10-8-19(9-11-20)15-25-23(29)24-12-13-26-32(30,31)21-14-17(3)6-7-18(21)4/h6-11,14,16,26H,12-13,15H2,1-5H3,(H2,24,25,29).
What are the key properties of 4-[[2-[(2,5-dimethylphenyl)sulfonylamino]ethylcarbamoylamino]methyl]-N-methyl-N-propan-2-ylbenzamide?
4-[[2-[(2,5-dimethylphenyl)sulfonylamino]ethylcarbamoylamino]methyl]-N-methyl-N-propan-2-ylbenzamide has a molecular weight of 460.60 g/mol, XLogP of 2.56, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(2,5-dimethylphenyl)sulfonylamino]ethylcarbamoylamino]methyl]-N-methyl-N-propan-2-ylbenzamide is sourced from PubChem (CID 55746394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).