4-[[(3-chloro-2-methylpropyl)sulfonylamino]methyl]benzenesulfonamide

C11H17ClN2O4S2 — CID 79580119

IUPAC4-[[(3-chloro-2-methylpropyl)sulfonylamino]methyl]benzenesulfonamide
SMILESCC(CCl)CS(=O)(=O)NCc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C11H17ClN2O4S2/c1-9(6-12)8-19(15,16)14-7-10-2-4-11(5-3-10)20(13,17)18/h2-5,9,14H,6-8H2,1H3,(H2,13,17,18)
InChIKeyCHRVAWSYEIMBAD-UHFFFAOYSA-N
MW340.85 g/mol
LogP0.63
Rot. Bonds7

About 4-[[(3-chloro-2-methylpropyl)sulfonylamino]methyl]benzenesulfonamide

4-[[(3-chloro-2-methylpropyl)sulfonylamino]methyl]benzenesulfonamide (PubChem CID 79580119) has the molecular formula C11H17ClN2O4S2 and a molecular weight of 340.85 g/mol. Its IUPAC name is 4-[[(3-chloro-2-methylpropyl)sulfonylamino]methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[[(3-chloro-2-methylpropyl)sulfonylamino]methyl]benzenesulfonamide
PubChem CID79580119
Molecular FormulaC11H17ClN2O4S2
Molecular Weight340.85 g/mol
Exact Mass340.03
IUPAC Name4-[[(3-chloro-2-methylpropyl)sulfonylamino]methyl]benzenesulfonamide
SMILESCC(CCl)CS(=O)(=O)NCc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C11H17ClN2O4S2/c1-9(6-12)8-19(15,16)14-7-10-2-4-11(5-3-10)20(13,17)18/h2-5,9,14H,6-8H2,1H3,(H2,13,17,18)
InChIKeyCHRVAWSYEIMBAD-UHFFFAOYSA-N
XLogP0.63
TPSA106.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.85
LogP ≤ 50.63
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

4-[(bromomethylsulfonylamino)methyl]benzenesulfonamide
CID 83092326
3-chloro-N-[(3-fluorophenyl)methyl]-2-methylpropane-1-sulfonamide
CID 79586262
3-chloro-N-[(3-methoxyphenyl)methyl]-2-methylpropane-1-sulfonamide
CID 79585629
4-[(3-aminopropylsulfonylamino)methyl]benzenesulfonamide
CID 60910335
3-[(3-chloro-2-methylpropyl)sulfonylamino]benzenesulfonamide
CID 79585777
4-[(1,1-difluoropropan-2-ylamino)methyl]benzenesulfonamide
CID 102867736
1-(2-methylpropyl)-3-[(4-sulfamoylphenyl)methyl]urea
CID 47133593
3-chloro-2-methyl-N-(1,3-thiazol-4-ylmethyl)propane-1-sulfonamide
CID 79586158
4-[3-(propan-2-ylsulfonylamino)propyl]benzenesulfonamide
CID 60906181
4-N-[(4-methoxyphenyl)methyl]benzene-1,4-disulfonamide
CID 26527057
2,2-dichloro-N-[(4-sulfamoylphenyl)methyl]acetamide
CID 4557317
1-ethyl-3-[(4-sulfamoylphenyl)methyl]urea
CID 24685233

Frequently Asked Questions

What is the IUPAC name of 4-[[(3-chloro-2-methylpropyl)sulfonylamino]methyl]benzenesulfonamide?
The IUPAC name of 4-[[(3-chloro-2-methylpropyl)sulfonylamino]methyl]benzenesulfonamide (CID 79580119) is 4-[[(3-chloro-2-methylpropyl)sulfonylamino]methyl]benzenesulfonamide.
What is the SMILES notation for 4-[[(3-chloro-2-methylpropyl)sulfonylamino]methyl]benzenesulfonamide?
The canonical SMILES for 4-[[(3-chloro-2-methylpropyl)sulfonylamino]methyl]benzenesulfonamide is CC(CCl)CS(=O)(=O)NCc1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of 4-[[(3-chloro-2-methylpropyl)sulfonylamino]methyl]benzenesulfonamide?
The InChIKey is CHRVAWSYEIMBAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17ClN2O4S2/c1-9(6-12)8-19(15,16)14-7-10-2-4-11(5-3-10)20(13,17)18/h2-5,9,14H,6-8H2,1H3,(H2,13,17,18).
What are the key properties of 4-[[(3-chloro-2-methylpropyl)sulfonylamino]methyl]benzenesulfonamide?
4-[[(3-chloro-2-methylpropyl)sulfonylamino]methyl]benzenesulfonamide has a molecular weight of 340.85 g/mol, XLogP of 0.63, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3-chloro-2-methylpropyl)sulfonylamino]methyl]benzenesulfonamide is sourced from PubChem (CID 79580119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).