4-[[2,4-dimethyl-3-[methyl(methylsulfonyl)amino]phenyl]sulfonylamino]butanoate

C14H21N2O6S2- — CID 7730632

IUPAC4-[[2,4-dimethyl-3-[methyl(methylsulfonyl)amino]phenyl]sulfonylamino]butanoate
SMILESCc1ccc(S(=O)(=O)NCCCC(=O)[O-])c(C)c1N(C)S(C)(=O)=O
InChIInChI=1S/C14H22N2O6S2/c1-10-7-8-12(11(2)14(10)16(3)23(4,19)20)24(21,22)15-9-5-6-13(17)18/h7-8,15H,5-6,9H2,1-4H3,(H,17,18)/p-1
InChIKeyGISQLCRXXLFPIA-UHFFFAOYSA-M
MW377.46 g/mol
LogP-0.49
Rot. Bonds8

About 4-[[2,4-dimethyl-3-[methyl(methylsulfonyl)amino]phenyl]sulfonylamino]butanoate

4-[[2,4-dimethyl-3-[methyl(methylsulfonyl)amino]phenyl]sulfonylamino]butanoate (PubChem CID 7730632) has the molecular formula C14H21N2O6S2- and a molecular weight of 377.46 g/mol. Its IUPAC name is 4-[[2,4-dimethyl-3-[methyl(methylsulfonyl)amino]phenyl]sulfonylamino]butanoate.

Molecular Properties

Compound Name4-[[2,4-dimethyl-3-[methyl(methylsulfonyl)amino]phenyl]sulfonylamino]butanoate
PubChem CID7730632
Molecular FormulaC14H21N2O6S2-
Molecular Weight377.46 g/mol
Exact Mass377.08
IUPAC Name4-[[2,4-dimethyl-3-[methyl(methylsulfonyl)amino]phenyl]sulfonylamino]butanoate
SMILESCc1ccc(S(=O)(=O)NCCCC(=O)[O-])c(C)c1N(C)S(C)(=O)=O
InChIInChI=1S/C14H22N2O6S2/c1-10-7-8-12(11(2)14(10)16(3)23(4,19)20)24(21,22)15-9-5-6-13(17)18/h7-8,15H,5-6,9H2,1-4H3,(H,17,18)/p-1
InChIKeyGISQLCRXXLFPIA-UHFFFAOYSA-M
XLogP-0.49
TPSA123.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.46
LogP ≤ 5-0.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[[3-[(4-fluorophenyl)sulfonyl-methylamino]-2,4-dimethylphenyl]sulfonylamino]butanoic acid
CID 71945610
4-[[2,4-dimethyl-5-[methyl(methylsulfonyl)amino]phenyl]sulfonylamino]butanoic acid
CID 18590180
4-(3-carboxylatopropylsulfamoyl)benzoate
CID 2141978
4-[(4-acetamidophenyl)sulfonylamino]butanoate
CID 2385404
4-(2,1,3-benzoxadiazol-4-ylsulfonylamino)butanoate
CID 4105183
4-[(4-chloro-2-methylphenyl)sulfonylamino]butanoic acid
CID 43361160
4-[(1-methyl-2-oxobenzo[cd]indol-6-yl)sulfonylamino]butanoate
CID 7263206
4-[(5-amino-2-methylphenyl)sulfonylamino]butanamide
CID 60864084
3-(5-carboxylatopentylsulfamoyl)-4-chlorobenzoate
CID 2133289
2,3-dimethyl-N-propylbenzenesulfonamide
CID 67800223
5-[(2-methyl-5-nitrophenyl)sulfonylamino]pentanoic acid
CID 62034501
4-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfonylamino]butanoate
CID 7263204

Frequently Asked Questions

What is the IUPAC name of 4-[[2,4-dimethyl-3-[methyl(methylsulfonyl)amino]phenyl]sulfonylamino]butanoate?
The IUPAC name of 4-[[2,4-dimethyl-3-[methyl(methylsulfonyl)amino]phenyl]sulfonylamino]butanoate (CID 7730632) is 4-[[2,4-dimethyl-3-[methyl(methylsulfonyl)amino]phenyl]sulfonylamino]butanoate.
What is the SMILES notation for 4-[[2,4-dimethyl-3-[methyl(methylsulfonyl)amino]phenyl]sulfonylamino]butanoate?
The canonical SMILES for 4-[[2,4-dimethyl-3-[methyl(methylsulfonyl)amino]phenyl]sulfonylamino]butanoate is Cc1ccc(S(=O)(=O)NCCCC(=O)[O-])c(C)c1N(C)S(C)(=O)=O.
What is the InChIKey of 4-[[2,4-dimethyl-3-[methyl(methylsulfonyl)amino]phenyl]sulfonylamino]butanoate?
The InChIKey is GISQLCRXXLFPIA-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H22N2O6S2/c1-10-7-8-12(11(2)14(10)16(3)23(4,19)20)24(21,22)15-9-5-6-13(17)18/h7-8,15H,5-6,9H2,1-4H3,(H,17,18)/p-1.
What are the key properties of 4-[[2,4-dimethyl-3-[methyl(methylsulfonyl)amino]phenyl]sulfonylamino]butanoate?
4-[[2,4-dimethyl-3-[methyl(methylsulfonyl)amino]phenyl]sulfonylamino]butanoate has a molecular weight of 377.46 g/mol, XLogP of -0.49, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2,4-dimethyl-3-[methyl(methylsulfonyl)amino]phenyl]sulfonylamino]butanoate is sourced from PubChem (CID 7730632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).