2-chloro-N-(2-methylpropoxy)-5-methylsulfonylbenzenesulfonamide

C11H16ClNO5S2 — CID 82715577

IUPAC2-chloro-N-(2-methylpropoxy)-5-methylsulfonylbenzenesulfonamide
SMILESCC(C)CONS(=O)(=O)c1cc(S(C)(=O)=O)ccc1Cl
InChIInChI=1S/C11H16ClNO5S2/c1-8(2)7-18-13-20(16,17)11-6-9(19(3,14)15)4-5-10(11)12/h4-6,8,13H,7H2,1-3H3
InChIKeyZRHGTAWUPCPJCL-UHFFFAOYSA-N
MW341.84 g/mol
LogP1.61
Rot. Bonds6

About 2-chloro-N-(2-methylpropoxy)-5-methylsulfonylbenzenesulfonamide

2-chloro-N-(2-methylpropoxy)-5-methylsulfonylbenzenesulfonamide (PubChem CID 82715577) has the molecular formula C11H16ClNO5S2 and a molecular weight of 341.84 g/mol. Its IUPAC name is 2-chloro-N-(2-methylpropoxy)-5-methylsulfonylbenzenesulfonamide.

Molecular Properties

Compound Name2-chloro-N-(2-methylpropoxy)-5-methylsulfonylbenzenesulfonamide
PubChem CID82715577
Molecular FormulaC11H16ClNO5S2
Molecular Weight341.84 g/mol
Exact Mass341.02
IUPAC Name2-chloro-N-(2-methylpropoxy)-5-methylsulfonylbenzenesulfonamide
SMILESCC(C)CONS(=O)(=O)c1cc(S(C)(=O)=O)ccc1Cl
InChIInChI=1S/C11H16ClNO5S2/c1-8(2)7-18-13-20(16,17)11-6-9(19(3,14)15)4-5-10(11)12/h4-6,8,13H,7H2,1-3H3
InChIKeyZRHGTAWUPCPJCL-UHFFFAOYSA-N
XLogP1.61
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.84
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-[(2S)-5-methylhexan-2-yl]-5-methylsulfonylbenzenesulfonamide
CID 35295404
4-bromo-2-chloro-N-(2-methylpropoxy)benzenesulfonamide
CID 82714564
N-(2-aminobutyl)-2-chloro-5-methylsulfonylbenzenesulfonamide
CID 63730770
N-(3-aminobutyl)-2-chloro-5-methylsulfonylbenzenesulfonamide
CID 63251758
2-chloro-N-(3,3-difluoro-2-hydroxypropyl)-5-methylsulfonylbenzenesulfonamide
CID 103836927
2-chloro-N-[2-(methylamino)ethyl]-5-methylsulfonylbenzenesulfonamide
CID 62656822
3,4-difluoro-N-(2-methylpropoxy)benzenesulfonamide
CID 82715795
5-chloro-2-methyl-3-(2-methylpropoxysulfamoyl)benzoic acid
CID 82890604
2-[(2-chloro-5-methylsulfonylphenyl)sulfonylamino]butanoic acid
CID 43415212
4-chloro-N-(2-methylpropoxy)-3-methylsulfonylbenzamide
CID 115409695
2-methyl-N-(2-methylpropoxy)benzenesulfonamide
CID 82714903
2-chloro-N-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-5-methylsulfonylbenzenesulfonamide
CID 55598328

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(2-methylpropoxy)-5-methylsulfonylbenzenesulfonamide?
The IUPAC name of 2-chloro-N-(2-methylpropoxy)-5-methylsulfonylbenzenesulfonamide (CID 82715577) is 2-chloro-N-(2-methylpropoxy)-5-methylsulfonylbenzenesulfonamide.
What is the SMILES notation for 2-chloro-N-(2-methylpropoxy)-5-methylsulfonylbenzenesulfonamide?
The canonical SMILES for 2-chloro-N-(2-methylpropoxy)-5-methylsulfonylbenzenesulfonamide is CC(C)CONS(=O)(=O)c1cc(S(C)(=O)=O)ccc1Cl.
What is the InChIKey of 2-chloro-N-(2-methylpropoxy)-5-methylsulfonylbenzenesulfonamide?
The InChIKey is ZRHGTAWUPCPJCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClNO5S2/c1-8(2)7-18-13-20(16,17)11-6-9(19(3,14)15)4-5-10(11)12/h4-6,8,13H,7H2,1-3H3.
What are the key properties of 2-chloro-N-(2-methylpropoxy)-5-methylsulfonylbenzenesulfonamide?
2-chloro-N-(2-methylpropoxy)-5-methylsulfonylbenzenesulfonamide has a molecular weight of 341.84 g/mol, XLogP of 1.61, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(2-methylpropoxy)-5-methylsulfonylbenzenesulfonamide is sourced from PubChem (CID 82715577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).