3-[(3-chloro-2-methylpropyl)sulfonylamino]benzenesulfonamide

C10H15ClN2O4S2 — CID 79585777

IUPAC3-[(3-chloro-2-methylpropyl)sulfonylamino]benzenesulfonamide
SMILESCC(CCl)CS(=O)(=O)Nc1cccc(S(N)(=O)=O)c1
InChIInChI=1S/C10H15ClN2O4S2/c1-8(6-11)7-18(14,15)13-9-3-2-4-10(5-9)19(12,16)17/h2-5,8,13H,6-7H2,1H3,(H2,12,16,17)
InChIKeyVZYBLGKVINCZIM-UHFFFAOYSA-N
MW326.83 g/mol
LogP0.95
Rot. Bonds6

About 3-[(3-chloro-2-methylpropyl)sulfonylamino]benzenesulfonamide

3-[(3-chloro-2-methylpropyl)sulfonylamino]benzenesulfonamide (PubChem CID 79585777) has the molecular formula C10H15ClN2O4S2 and a molecular weight of 326.83 g/mol. Its IUPAC name is 3-[(3-chloro-2-methylpropyl)sulfonylamino]benzenesulfonamide.

Molecular Properties

Compound Name3-[(3-chloro-2-methylpropyl)sulfonylamino]benzenesulfonamide
PubChem CID79585777
Molecular FormulaC10H15ClN2O4S2
Molecular Weight326.83 g/mol
Exact Mass326.02
IUPAC Name3-[(3-chloro-2-methylpropyl)sulfonylamino]benzenesulfonamide
SMILESCC(CCl)CS(=O)(=O)Nc1cccc(S(N)(=O)=O)c1
InChIInChI=1S/C10H15ClN2O4S2/c1-8(6-11)7-18(14,15)13-9-3-2-4-10(5-9)19(12,16)17/h2-5,8,13H,6-7H2,1H3,(H2,12,16,17)
InChIKeyVZYBLGKVINCZIM-UHFFFAOYSA-N
XLogP0.95
TPSA106.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.83
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(3-butan-2-yloxyphenyl)-3-chloro-2-methylpropane-1-sulfonamide
CID 79585080
3-(2-methylsulfonylethylsulfonylamino)benzenesulfonamide
CID 63243241
3-chloro-N-[3-(1,3-dioxolan-2-yl)phenyl]-2-methylpropane-1-sulfonamide
CID 106913546
3-chloro-2-methyl-N-(3-sulfamoylphenyl)propanamide
CID 55110486
3-(2-hydroxyethylsulfonylamino)benzenesulfonamide
CID 79026524
3-(3,3-dimethylbutylsulfonylamino)benzenesulfonamide
CID 103727879
3-chloro-N-(4-chlorophenyl)-2-methylpropane-1-sulfonamide
CID 79585905
3-chloro-N-(3-fluoro-4-methylphenyl)-2-methylpropane-1-sulfonamide
CID 79585638
N-(4-bromo-3-methoxyphenyl)-3-chloro-2-methylpropane-1-sulfonamide
CID 82861104
3-[(3-chloro-2-methylpropyl)sulfonylamino]-N-cyclopropylbenzamide
CID 79555715
3-chloro-N-(4-hydroxyphenyl)-2-methylpropane-1-sulfonamide
CID 79585459
3-(ethylsulfamoylamino)benzenesulfonamide
CID 114812411

Frequently Asked Questions

What is the IUPAC name of 3-[(3-chloro-2-methylpropyl)sulfonylamino]benzenesulfonamide?
The IUPAC name of 3-[(3-chloro-2-methylpropyl)sulfonylamino]benzenesulfonamide (CID 79585777) is 3-[(3-chloro-2-methylpropyl)sulfonylamino]benzenesulfonamide.
What is the SMILES notation for 3-[(3-chloro-2-methylpropyl)sulfonylamino]benzenesulfonamide?
The canonical SMILES for 3-[(3-chloro-2-methylpropyl)sulfonylamino]benzenesulfonamide is CC(CCl)CS(=O)(=O)Nc1cccc(S(N)(=O)=O)c1.
What is the InChIKey of 3-[(3-chloro-2-methylpropyl)sulfonylamino]benzenesulfonamide?
The InChIKey is VZYBLGKVINCZIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15ClN2O4S2/c1-8(6-11)7-18(14,15)13-9-3-2-4-10(5-9)19(12,16)17/h2-5,8,13H,6-7H2,1H3,(H2,12,16,17).
What are the key properties of 3-[(3-chloro-2-methylpropyl)sulfonylamino]benzenesulfonamide?
3-[(3-chloro-2-methylpropyl)sulfonylamino]benzenesulfonamide has a molecular weight of 326.83 g/mol, XLogP of 0.95, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chloro-2-methylpropyl)sulfonylamino]benzenesulfonamide is sourced from PubChem (CID 79585777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).