6-[N-methyl-2-(2-methylbutan-2-yl)-4-sulfoanilino]hexanoic acid

C18H29NO5S — CID 123137893

IUPAC6-[N-methyl-2-(2-methylbutan-2-yl)-4-sulfoanilino]hexanoic acid
SMILESCCC(C)(C)c1cc(S(=O)(=O)O)ccc1N(C)CCCCCC(=O)O
InChIInChI=1S/C18H29NO5S/c1-5-18(2,3)15-13-14(25(22,23)24)10-11-16(15)19(4)12-8-6-7-9-17(20)21/h10-11,13H,5-9,12H2,1-4H3,(H,20,21)(H,22,23,24)
InChIKeyLFPGTAYLJQDSJU-UHFFFAOYSA-N
MW371.50 g/mol
LogP3.70
Rot. Bonds10

About 6-[N-methyl-2-(2-methylbutan-2-yl)-4-sulfoanilino]hexanoic acid

6-[N-methyl-2-(2-methylbutan-2-yl)-4-sulfoanilino]hexanoic acid (PubChem CID 123137893) has the molecular formula C18H29NO5S and a molecular weight of 371.50 g/mol. Its IUPAC name is 6-[N-methyl-2-(2-methylbutan-2-yl)-4-sulfoanilino]hexanoic acid.

Molecular Properties

Compound Name6-[N-methyl-2-(2-methylbutan-2-yl)-4-sulfoanilino]hexanoic acid
PubChem CID123137893
Molecular FormulaC18H29NO5S
Molecular Weight371.50 g/mol
Exact Mass371.18
IUPAC Name6-[N-methyl-2-(2-methylbutan-2-yl)-4-sulfoanilino]hexanoic acid
SMILESCCC(C)(C)c1cc(S(=O)(=O)O)ccc1N(C)CCCCCC(=O)O
InChIInChI=1S/C18H29NO5S/c1-5-18(2,3)15-13-14(25(22,23)24)10-11-16(15)19(4)12-8-6-7-9-17(20)21/h10-11,13H,5-9,12H2,1-4H3,(H,20,21)(H,22,23,24)
InChIKeyLFPGTAYLJQDSJU-UHFFFAOYSA-N
XLogP3.70
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.50
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-(4-ethylsulfonyl-N-methylanilino)butanoic acid
CID 43453320
3-amino-4-[heptyl(methyl)amino]benzoic acid
CID 63117413
5-[1H-indol-3-yl(methyl)amino]pentanoic acid
CID 115218967
4-[2-fluoro-N-methyl-4-(trifluoromethyl)anilino]butanoic acid
CID 107303239
14-(4-sulfophenyl)tetradecanoic acid
CID 90747531
6-[4-(dimethylsulfamoyl)anilino]hexanoic acid
CID 43453874
2-(dimethylamino)-5-sulfobenzoic acid
CID 23569701
6-[[4-(dipropylsulfamoyl)benzoyl]-methylamino]hexanoic acid
CID 166922498
9-(4-sulfophenyl)octadecanoic acid
CID 141320101
6-[2-carboxyethyl-(4-methylphenyl)sulfonylamino]hexanoic acid
CID 86217743
6-[4-(2-methylbutan-2-yl)phenyl]hexanoic acid
CID 66259564
6-(1-ethyl-2,3-dimethyl-5-sulfoindol-1-ium-3-yl)hexanoic acid
CID 87281775

Frequently Asked Questions

What is the IUPAC name of 6-[N-methyl-2-(2-methylbutan-2-yl)-4-sulfoanilino]hexanoic acid?
The IUPAC name of 6-[N-methyl-2-(2-methylbutan-2-yl)-4-sulfoanilino]hexanoic acid (CID 123137893) is 6-[N-methyl-2-(2-methylbutan-2-yl)-4-sulfoanilino]hexanoic acid.
What is the SMILES notation for 6-[N-methyl-2-(2-methylbutan-2-yl)-4-sulfoanilino]hexanoic acid?
The canonical SMILES for 6-[N-methyl-2-(2-methylbutan-2-yl)-4-sulfoanilino]hexanoic acid is CCC(C)(C)c1cc(S(=O)(=O)O)ccc1N(C)CCCCCC(=O)O.
What is the InChIKey of 6-[N-methyl-2-(2-methylbutan-2-yl)-4-sulfoanilino]hexanoic acid?
The InChIKey is LFPGTAYLJQDSJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO5S/c1-5-18(2,3)15-13-14(25(22,23)24)10-11-16(15)19(4)12-8-6-7-9-17(20)21/h10-11,13H,5-9,12H2,1-4H3,(H,20,21)(H,22,23,24).
What are the key properties of 6-[N-methyl-2-(2-methylbutan-2-yl)-4-sulfoanilino]hexanoic acid?
6-[N-methyl-2-(2-methylbutan-2-yl)-4-sulfoanilino]hexanoic acid has a molecular weight of 371.50 g/mol, XLogP of 3.70, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[N-methyl-2-(2-methylbutan-2-yl)-4-sulfoanilino]hexanoic acid is sourced from PubChem (CID 123137893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).