2-(butylsulfonylamino)-3-(methanesulfonamido)benzenesulfonic acid

C11H18N2O7S3 — CID 150641840

IUPAC2-(butylsulfonylamino)-3-(methanesulfonamido)benzenesulfonic acid
SMILESCCCCS(=O)(=O)Nc1c(NS(C)(=O)=O)cccc1S(=O)(=O)O
InChIInChI=1S/C11H18N2O7S3/c1-3-4-8-22(16,17)13-11-9(12-21(2,14)15)6-5-7-10(11)23(18,19)20/h5-7,12-13H,3-4,8H2,1-2H3,(H,18,19,20)
InChIKeyJABQMVYYZDOEGP-UHFFFAOYSA-N
MW386.47 g/mol
LogP0.85
Rot. Bonds8

About 2-(butylsulfonylamino)-3-(methanesulfonamido)benzenesulfonic acid

2-(butylsulfonylamino)-3-(methanesulfonamido)benzenesulfonic acid (PubChem CID 150641840) has the molecular formula C11H18N2O7S3 and a molecular weight of 386.47 g/mol. Its IUPAC name is 2-(butylsulfonylamino)-3-(methanesulfonamido)benzenesulfonic acid.

Molecular Properties

Compound Name2-(butylsulfonylamino)-3-(methanesulfonamido)benzenesulfonic acid
PubChem CID150641840
Molecular FormulaC11H18N2O7S3
Molecular Weight386.47 g/mol
Exact Mass386.03
IUPAC Name2-(butylsulfonylamino)-3-(methanesulfonamido)benzenesulfonic acid
SMILESCCCCS(=O)(=O)Nc1c(NS(C)(=O)=O)cccc1S(=O)(=O)O
InChIInChI=1S/C11H18N2O7S3/c1-3-4-8-22(16,17)13-11-9(12-21(2,14)15)6-5-7-10(11)23(18,19)20/h5-7,12-13H,3-4,8H2,1-2H3,(H,18,19,20)
InChIKeyJABQMVYYZDOEGP-UHFFFAOYSA-N
XLogP0.85
TPSA146.71 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.47
LogP ≤ 50.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(methanesulfonamido)phenyl]butane-1-sulfonamide
CID 113093433
N-(2,6-dihydroxyphenyl)hexadecane-1-sulfonamide
CID 22758999
3-acetamido-2-hexadecylsulfonylbenzenesulfonic acid
CID 174438649
N-(2-aminophenyl)butane-1-sulfonamide
CID 16771337
N-(2-hydroxyphenyl)dodecane-1-sulfonamide
CID 3509562
N-(3-chloro-2-methylphenyl)butane-1-sulfonamide
CID 22774000
3-(butylsulfonylamino)-2-methylbenzoic acid
CID 62033878
N-[2-(2-hydroxyethyl)phenyl]butane-1-sulfonamide
CID 173327955
2-(butylsulfonylamino)benzamide
CID 17376030
N-[4-(methanesulfonamido)phenyl]octane-1-sulfonamide
CID 15040315
N-(4-chloro-2-hydroxyphenyl)butane-1-sulfonamide
CID 81434097
N-(3-methylsulfonylphenyl)butane-1-sulfonamide
CID 110779460

Frequently Asked Questions

What is the IUPAC name of 2-(butylsulfonylamino)-3-(methanesulfonamido)benzenesulfonic acid?
The IUPAC name of 2-(butylsulfonylamino)-3-(methanesulfonamido)benzenesulfonic acid (CID 150641840) is 2-(butylsulfonylamino)-3-(methanesulfonamido)benzenesulfonic acid.
What is the SMILES notation for 2-(butylsulfonylamino)-3-(methanesulfonamido)benzenesulfonic acid?
The canonical SMILES for 2-(butylsulfonylamino)-3-(methanesulfonamido)benzenesulfonic acid is CCCCS(=O)(=O)Nc1c(NS(C)(=O)=O)cccc1S(=O)(=O)O.
What is the InChIKey of 2-(butylsulfonylamino)-3-(methanesulfonamido)benzenesulfonic acid?
The InChIKey is JABQMVYYZDOEGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O7S3/c1-3-4-8-22(16,17)13-11-9(12-21(2,14)15)6-5-7-10(11)23(18,19)20/h5-7,12-13H,3-4,8H2,1-2H3,(H,18,19,20).
What are the key properties of 2-(butylsulfonylamino)-3-(methanesulfonamido)benzenesulfonic acid?
2-(butylsulfonylamino)-3-(methanesulfonamido)benzenesulfonic acid has a molecular weight of 386.47 g/mol, XLogP of 0.85, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butylsulfonylamino)-3-(methanesulfonamido)benzenesulfonic acid is sourced from PubChem (CID 150641840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).