4-chloro-2-methyl-N-(2,2,2-trifluoroethoxy)benzenesulfonamide

C9H9ClF3NO3S — CID 82715590

IUPAC4-chloro-2-methyl-N-(2,2,2-trifluoroethoxy)benzenesulfonamide
SMILESCc1cc(Cl)ccc1S(=O)(=O)NOCC(F)(F)F
InChIInChI=1S/C9H9ClF3NO3S/c1-6-4-7(10)2-3-8(6)18(15,16)14-17-5-9(11,12)13/h2-4,14H,5H2,1H3
InChIKeyPIKGWHSMPDHOBH-UHFFFAOYSA-N
MW303.69 g/mol
LogP2.42
Rot. Bonds4

About 4-chloro-2-methyl-N-(2,2,2-trifluoroethoxy)benzenesulfonamide

4-chloro-2-methyl-N-(2,2,2-trifluoroethoxy)benzenesulfonamide (PubChem CID 82715590) has the molecular formula C9H9ClF3NO3S and a molecular weight of 303.69 g/mol. Its IUPAC name is 4-chloro-2-methyl-N-(2,2,2-trifluoroethoxy)benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-2-methyl-N-(2,2,2-trifluoroethoxy)benzenesulfonamide
PubChem CID82715590
Molecular FormulaC9H9ClF3NO3S
Molecular Weight303.69 g/mol
Exact Mass302.99
IUPAC Name4-chloro-2-methyl-N-(2,2,2-trifluoroethoxy)benzenesulfonamide
SMILESCc1cc(Cl)ccc1S(=O)(=O)NOCC(F)(F)F
InChIInChI=1S/C9H9ClF3NO3S/c1-6-4-7(10)2-3-8(6)18(15,16)14-17-5-9(11,12)13/h2-4,14H,5H2,1H3
InChIKeyPIKGWHSMPDHOBH-UHFFFAOYSA-N
XLogP2.42
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.69
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-chloro-2-methylphenyl)sulfonylamino]oxyacetic acid
CID 61062135
5-fluoro-2-methyl-N-(2,2,2-trifluoroethoxy)benzenesulfonamide
CID 82714803
3,4-dimethyl-5-(2,2,2-trifluoroethoxysulfamoyl)benzoic acid
CID 82712683
4-chloro-3-(2,2,2-trifluoroethoxysulfamoyl)benzoic acid
CID 82706951
N-(1-amino-2-methylpropan-2-yl)-4-chloro-2-methylbenzenesulfonamide
CID 63194541
5-bromo-2-methyl-N-(2,2,2-trifluoroethoxy)thiophene-3-sulfonamide
CID 82714354
2,3-dimethyl-5-nitro-N-(2,2,2-trifluoroethoxy)benzenesulfonamide
CID 82715012
2-methoxy-N-(2,2,2-trifluoroethoxy)benzenesulfonamide
CID 82715039
N-(1-amino-2-methylpropan-2-yl)-4-chloro-2-methylbenzenesulfonamide;hydrochloride
CID 119975810
3-methoxy-4-(2,2,2-trifluoroethoxysulfamoyl)benzoic acid
CID 102695281
3-[(4-chloro-2-methylphenyl)sulfonylamino]-4,4-difluoro-3-methylbutanoic acid
CID 166288413
3-[(4-chloro-2-methylphenyl)sulfonylamino]propanoic acid
CID 43361136

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-methyl-N-(2,2,2-trifluoroethoxy)benzenesulfonamide?
The IUPAC name of 4-chloro-2-methyl-N-(2,2,2-trifluoroethoxy)benzenesulfonamide (CID 82715590) is 4-chloro-2-methyl-N-(2,2,2-trifluoroethoxy)benzenesulfonamide.
What is the SMILES notation for 4-chloro-2-methyl-N-(2,2,2-trifluoroethoxy)benzenesulfonamide?
The canonical SMILES for 4-chloro-2-methyl-N-(2,2,2-trifluoroethoxy)benzenesulfonamide is Cc1cc(Cl)ccc1S(=O)(=O)NOCC(F)(F)F.
What is the InChIKey of 4-chloro-2-methyl-N-(2,2,2-trifluoroethoxy)benzenesulfonamide?
The InChIKey is PIKGWHSMPDHOBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClF3NO3S/c1-6-4-7(10)2-3-8(6)18(15,16)14-17-5-9(11,12)13/h2-4,14H,5H2,1H3.
What are the key properties of 4-chloro-2-methyl-N-(2,2,2-trifluoroethoxy)benzenesulfonamide?
4-chloro-2-methyl-N-(2,2,2-trifluoroethoxy)benzenesulfonamide has a molecular weight of 303.69 g/mol, XLogP of 2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-methyl-N-(2,2,2-trifluoroethoxy)benzenesulfonamide is sourced from PubChem (CID 82715590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).