4-[[2,4-dimethyl-5-[methyl(methylsulfonyl)amino]phenyl]sulfonylamino]butanoic acid

C14H22N2O6S2 — CID 18590180

IUPAC4-[[2,4-dimethyl-5-[methyl(methylsulfonyl)amino]phenyl]sulfonylamino]butanoic acid
SMILESCc1cc(C)c(S(=O)(=O)NCCCC(=O)O)cc1N(C)S(C)(=O)=O
InChIInChI=1S/C14H22N2O6S2/c1-10-8-11(2)13(9-12(10)16(3)23(4,19)20)24(21,22)15-7-5-6-14(17)18/h8-9,15H,5-7H2,1-4H3,(H,17,18)
InChIKeyPAFGMLYBLKEPKB-UHFFFAOYSA-N
MW378.47 g/mol
LogP0.84
Rot. Bonds8

About 4-[[2,4-dimethyl-5-[methyl(methylsulfonyl)amino]phenyl]sulfonylamino]butanoic acid

4-[[2,4-dimethyl-5-[methyl(methylsulfonyl)amino]phenyl]sulfonylamino]butanoic acid (PubChem CID 18590180) has the molecular formula C14H22N2O6S2 and a molecular weight of 378.47 g/mol. Its IUPAC name is 4-[[2,4-dimethyl-5-[methyl(methylsulfonyl)amino]phenyl]sulfonylamino]butanoic acid.

Molecular Properties

Compound Name4-[[2,4-dimethyl-5-[methyl(methylsulfonyl)amino]phenyl]sulfonylamino]butanoic acid
PubChem CID18590180
Molecular FormulaC14H22N2O6S2
Molecular Weight378.47 g/mol
Exact Mass378.09
IUPAC Name4-[[2,4-dimethyl-5-[methyl(methylsulfonyl)amino]phenyl]sulfonylamino]butanoic acid
SMILESCc1cc(C)c(S(=O)(=O)NCCCC(=O)O)cc1N(C)S(C)(=O)=O
InChIInChI=1S/C14H22N2O6S2/c1-10-8-11(2)13(9-12(10)16(3)23(4,19)20)24(21,22)15-7-5-6-14(17)18/h8-9,15H,5-7H2,1-4H3,(H,17,18)
InChIKeyPAFGMLYBLKEPKB-UHFFFAOYSA-N
XLogP0.84
TPSA120.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 50.84
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

4-[(4-chloro-2-methylphenyl)sulfonylamino]butanoic acid
CID 43361160
4-[(2,3,5,6-tetramethylphenyl)sulfonylamino]butanoic acid
CID 2437240
4-[[2,4-dimethyl-3-[methyl(methylsulfonyl)amino]phenyl]sulfonylamino]butanoate
CID 7730632
5-[(2-methyl-5-nitrophenyl)sulfonylamino]pentanoic acid
CID 62034501
4-[[3-[(4-fluorophenyl)sulfonyl-methylamino]-2,4-dimethylphenyl]sulfonylamino]butanoic acid
CID 71945610
4-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]butanoic acid
CID 43091508
3-[(5-chloro-2-methylphenyl)sulfonylamino]propanoic acid
CID 43245307
4-[(5-amino-2-methylphenyl)sulfonylamino]butanamide
CID 60864084
3-[(4-chloro-2-methylphenyl)sulfonylamino]propanoic acid
CID 43361136
7-[(3,5-dimethylphenyl)sulfonylamino]heptanoic acid
CID 60640044
4-[(2-chloro-5-propan-2-ylphenyl)sulfonylamino]butanoic acid
CID 120968663
5-(3-aminopropylsulfamoyl)-2-hydroxy-4-methylbenzoic acid
CID 62268095

Frequently Asked Questions

What is the IUPAC name of 4-[[2,4-dimethyl-5-[methyl(methylsulfonyl)amino]phenyl]sulfonylamino]butanoic acid?
The IUPAC name of 4-[[2,4-dimethyl-5-[methyl(methylsulfonyl)amino]phenyl]sulfonylamino]butanoic acid (CID 18590180) is 4-[[2,4-dimethyl-5-[methyl(methylsulfonyl)amino]phenyl]sulfonylamino]butanoic acid.
What is the SMILES notation for 4-[[2,4-dimethyl-5-[methyl(methylsulfonyl)amino]phenyl]sulfonylamino]butanoic acid?
The canonical SMILES for 4-[[2,4-dimethyl-5-[methyl(methylsulfonyl)amino]phenyl]sulfonylamino]butanoic acid is Cc1cc(C)c(S(=O)(=O)NCCCC(=O)O)cc1N(C)S(C)(=O)=O.
What is the InChIKey of 4-[[2,4-dimethyl-5-[methyl(methylsulfonyl)amino]phenyl]sulfonylamino]butanoic acid?
The InChIKey is PAFGMLYBLKEPKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O6S2/c1-10-8-11(2)13(9-12(10)16(3)23(4,19)20)24(21,22)15-7-5-6-14(17)18/h8-9,15H,5-7H2,1-4H3,(H,17,18).
What are the key properties of 4-[[2,4-dimethyl-5-[methyl(methylsulfonyl)amino]phenyl]sulfonylamino]butanoic acid?
4-[[2,4-dimethyl-5-[methyl(methylsulfonyl)amino]phenyl]sulfonylamino]butanoic acid has a molecular weight of 378.47 g/mol, XLogP of 0.84, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2,4-dimethyl-5-[methyl(methylsulfonyl)amino]phenyl]sulfonylamino]butanoic acid is sourced from PubChem (CID 18590180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).