4-(dibutylsulfamoyl)-4-methylhexane-3-sulfonic acid

C15H33NO5S2 — CID 118052252

IUPAC4-(dibutylsulfamoyl)-4-methylhexane-3-sulfonic acid
SMILESCCCCN(CCCC)S(=O)(=O)C(C)(CC)C(CC)S(=O)(=O)O
InChIInChI=1S/C15H33NO5S2/c1-6-10-12-16(13-11-7-2)23(20,21)15(5,9-4)14(8-3)22(17,18)19/h14H,6-13H2,1-5H3,(H,17,18,19)
InChIKeyMTXUQFRMWGLPTC-UHFFFAOYSA-N
MW371.57 g/mol
LogP3.05
Rot. Bonds12

About 4-(dibutylsulfamoyl)-4-methylhexane-3-sulfonic acid

4-(dibutylsulfamoyl)-4-methylhexane-3-sulfonic acid (PubChem CID 118052252) has the molecular formula C15H33NO5S2 and a molecular weight of 371.57 g/mol. Its IUPAC name is 4-(dibutylsulfamoyl)-4-methylhexane-3-sulfonic acid.

Molecular Properties

Compound Name4-(dibutylsulfamoyl)-4-methylhexane-3-sulfonic acid
PubChem CID118052252
Molecular FormulaC15H33NO5S2
Molecular Weight371.57 g/mol
Exact Mass371.18
IUPAC Name4-(dibutylsulfamoyl)-4-methylhexane-3-sulfonic acid
SMILESCCCCN(CCCC)S(=O)(=O)C(C)(CC)C(CC)S(=O)(=O)O
InChIInChI=1S/C15H33NO5S2/c1-6-10-12-16(13-11-7-2)23(20,21)15(5,9-4)14(8-3)22(17,18)19/h14H,6-13H2,1-5H3,(H,17,18,19)
InChIKeyMTXUQFRMWGLPTC-UHFFFAOYSA-N
XLogP3.05
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.57
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[butyl(2-ethylhexyl)sulfamoyl]-4,4-difluoroheptane-3-sulfonic acid
CID 89153415
azane;2,2-dimethylpentane-3-sulfonic acid
CID 175150693
5-[di(propan-2-yl)sulfamoyl]-4,4-difluoro-5-methylheptane-3-sulfonic acid
CID 89153487
3-tert-butylheptane-2-sulfonic acid
CID 142743562
nonane-5-sulfonic acid
CID 22325204
butyl(2-hydroxyethyl)sulfamic acid
CID 134897144
N,N-dipentylethanesulfonamide
CID 3453334
1-hydroxypentane-1-sulfonic acid
CID 3016389
N,N-dimethylbutan-1-amine;methanesulfonic acid
CID 174158325
[1-amino-2-[(1-amino-1-azaniumylidene-2-methylpropan-2-yl)diazenyl]-2-methylpropylidene]azanium;N,N-dibutyl-1,1-dicyanomethanesulfonamide
CID 159218317
1-(dibutylamino)heptane-4-sulfonic acid
CID 141360225
N-(2,2-dimethylpropyl)-N-(3-hydroxypropyl)ethanesulfonamide
CID 111439973

Frequently Asked Questions

What is the IUPAC name of 4-(dibutylsulfamoyl)-4-methylhexane-3-sulfonic acid?
The IUPAC name of 4-(dibutylsulfamoyl)-4-methylhexane-3-sulfonic acid (CID 118052252) is 4-(dibutylsulfamoyl)-4-methylhexane-3-sulfonic acid.
What is the SMILES notation for 4-(dibutylsulfamoyl)-4-methylhexane-3-sulfonic acid?
The canonical SMILES for 4-(dibutylsulfamoyl)-4-methylhexane-3-sulfonic acid is CCCCN(CCCC)S(=O)(=O)C(C)(CC)C(CC)S(=O)(=O)O.
What is the InChIKey of 4-(dibutylsulfamoyl)-4-methylhexane-3-sulfonic acid?
The InChIKey is MTXUQFRMWGLPTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H33NO5S2/c1-6-10-12-16(13-11-7-2)23(20,21)15(5,9-4)14(8-3)22(17,18)19/h14H,6-13H2,1-5H3,(H,17,18,19).
What are the key properties of 4-(dibutylsulfamoyl)-4-methylhexane-3-sulfonic acid?
4-(dibutylsulfamoyl)-4-methylhexane-3-sulfonic acid has a molecular weight of 371.57 g/mol, XLogP of 3.05, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dibutylsulfamoyl)-4-methylhexane-3-sulfonic acid is sourced from PubChem (CID 118052252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).