2-methyl-N-[(1R)-2,2,2-trichloro-1-hydroxyethyl]benzenesulfonamide

C9H10Cl3NO3S — CID 125486356

IUPAC2-methyl-N-[(1R)-2,2,2-trichloro-1-hydroxyethyl]benzenesulfonamide
SMILESCc1ccccc1S(=O)(=O)N[C@H](O)C(Cl)(Cl)Cl
InChIInChI=1S/C9H10Cl3NO3S/c1-6-4-2-3-5-7(6)17(15,16)13-8(14)9(10,11)12/h2-5,8,13-14H,1H3/t8-/m1/s1
InChIKeyXSIUZFJVGFIIQY-MRVPVSSYSA-N
MW318.61 g/mol
LogP1.96
Rot. Bonds3

About 2-methyl-N-[(1R)-2,2,2-trichloro-1-hydroxyethyl]benzenesulfonamide

2-methyl-N-[(1R)-2,2,2-trichloro-1-hydroxyethyl]benzenesulfonamide (PubChem CID 125486356) has the molecular formula C9H10Cl3NO3S and a molecular weight of 318.61 g/mol. Its IUPAC name is 2-methyl-N-[(1R)-2,2,2-trichloro-1-hydroxyethyl]benzenesulfonamide.

Molecular Properties

Compound Name2-methyl-N-[(1R)-2,2,2-trichloro-1-hydroxyethyl]benzenesulfonamide
PubChem CID125486356
Molecular FormulaC9H10Cl3NO3S
Molecular Weight318.61 g/mol
Exact Mass316.94
IUPAC Name2-methyl-N-[(1R)-2,2,2-trichloro-1-hydroxyethyl]benzenesulfonamide
SMILESCc1ccccc1S(=O)(=O)N[C@H](O)C(Cl)(Cl)Cl
InChIInChI=1S/C9H10Cl3NO3S/c1-6-4-2-3-5-7(6)17(15,16)13-8(14)9(10,11)12/h2-5,8,13-14H,1H3/t8-/m1/s1
InChIKeyXSIUZFJVGFIIQY-MRVPVSSYSA-N
XLogP1.96
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.61
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-(1-hydroxy-3-methylbutan-2-yl)-2-methylbenzenesulfonamide
CID 79023963
sodium N-chloro-2-methylbenzenesulfonamide
CID 23619818
(2S)-2-hydroxy-N-(2-methylphenyl)sulfonylpropanamide
CID 763152
(2R)-3-hydroxy-2-[(2-methylphenyl)sulfonylamino]propanoic acid
CID 80750989
N-[(1S)-1-(2-chlorophenyl)ethyl]-2-methylbenzenesulfonamide
CID 81378158
sodium;N-chloro-2-methylbenzenesulfonamide;hydride
CID 173064150
(2S)-2-amino-3-[(2-methylphenyl)sulfonylamino]butanedioic acid
CID 134149212
N-(1-amino-4,4-dimethylpentan-3-yl)-2-methylbenzenesulfonamide
CID 106357503
N-(1-chloro-4-methylpentan-3-yl)-2-methylbenzenesulfonamide
CID 106356413
2-methyl-N-[[(2-methylphenyl)sulfonylamino]disulfanyl]benzenesulfonamide
CID 88610008
(2-methylphenyl)sulfonylurea
CID 20975378
N-(1-chloro-3-methoxypropan-2-yl)-2-methylbenzenesulfonamide
CID 106185346

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[(1R)-2,2,2-trichloro-1-hydroxyethyl]benzenesulfonamide?
The IUPAC name of 2-methyl-N-[(1R)-2,2,2-trichloro-1-hydroxyethyl]benzenesulfonamide (CID 125486356) is 2-methyl-N-[(1R)-2,2,2-trichloro-1-hydroxyethyl]benzenesulfonamide.
What is the SMILES notation for 2-methyl-N-[(1R)-2,2,2-trichloro-1-hydroxyethyl]benzenesulfonamide?
The canonical SMILES for 2-methyl-N-[(1R)-2,2,2-trichloro-1-hydroxyethyl]benzenesulfonamide is Cc1ccccc1S(=O)(=O)N[C@H](O)C(Cl)(Cl)Cl.
What is the InChIKey of 2-methyl-N-[(1R)-2,2,2-trichloro-1-hydroxyethyl]benzenesulfonamide?
The InChIKey is XSIUZFJVGFIIQY-MRVPVSSYSA-N. The full InChI is InChI=1S/C9H10Cl3NO3S/c1-6-4-2-3-5-7(6)17(15,16)13-8(14)9(10,11)12/h2-5,8,13-14H,1H3/t8-/m1/s1.
What are the key properties of 2-methyl-N-[(1R)-2,2,2-trichloro-1-hydroxyethyl]benzenesulfonamide?
2-methyl-N-[(1R)-2,2,2-trichloro-1-hydroxyethyl]benzenesulfonamide has a molecular weight of 318.61 g/mol, XLogP of 1.96, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[(1R)-2,2,2-trichloro-1-hydroxyethyl]benzenesulfonamide is sourced from PubChem (CID 125486356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).