N-(2-chloro-2-phenylethyl)-4-methylbenzenesulfonamide

C15H16ClNO2S — CID 11220593

IUPACN-(2-chloro-2-phenylethyl)-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCC(Cl)c2ccccc2)cc1
InChIInChI=1S/C15H16ClNO2S/c1-12-7-9-14(10-8-12)20(18,19)17-11-15(16)13-5-3-2-4-6-13/h2-10,15,17H,11H2,1H3
InChIKeyKWMYKUZVSMQPMT-UHFFFAOYSA-N
MW309.82 g/mol
LogP3.25
Rot. Bonds5

About N-(2-chloro-2-phenylethyl)-4-methylbenzenesulfonamide

N-(2-chloro-2-phenylethyl)-4-methylbenzenesulfonamide (PubChem CID 11220593) has the molecular formula C15H16ClNO2S and a molecular weight of 309.82 g/mol. Its IUPAC name is N-(2-chloro-2-phenylethyl)-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-(2-chloro-2-phenylethyl)-4-methylbenzenesulfonamide
PubChem CID11220593
Molecular FormulaC15H16ClNO2S
Molecular Weight309.82 g/mol
Exact Mass309.06
IUPAC NameN-(2-chloro-2-phenylethyl)-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCC(Cl)c2ccccc2)cc1
InChIInChI=1S/C15H16ClNO2S/c1-12-7-9-14(10-8-12)20(18,19)17-11-15(16)13-5-3-2-4-6-13/h2-10,15,17H,11H2,1H3
InChIKeyKWMYKUZVSMQPMT-UHFFFAOYSA-N
XLogP3.25
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.82
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(2-chloro-2-phenylethyl)-4-methoxybenzenesulfonamide
CID 45101977
N-[(2R)-2-chloro-2-(4-nitrophenyl)ethyl]-4-methylbenzenesulfonamide
CID 135062464
N-[(2R)-2-(dimethylamino)-2-phenylethyl]-4-methylbenzenesulfonamide
CID 975376
N-[2-(4-tert-butylphenyl)-2-phenylethyl]-4-methylbenzenesulfonamide
CID 163217184
4-methyl-N-(2-phenyl-2-phenylselanylethyl)benzenesulfonamide
CID 86197769
4-methyl-N-[2-phenyl-3-(trifluoromethyl)but-3-enyl]benzenesulfonamide
CID 162540052
4-methyl-N-(2-phenyl-2-piperidin-1-ylethyl)benzenesulfonamide
CID 2784014
4-chloro-N-[2-(4-methylphenyl)sulfanyl-2-phenylethyl]benzenesulfonamide
CID 4544366
4-methyl-N-[(2S)-2-(2-methylphenoxy)-2-phenylethyl]benzenesulfonamide
CID 57408238
4-methyl-N-[(2R)-2-phenyl-2-piperazin-1-ylethyl]benzenesulfonamide
CID 1103089
4-methyl-N-[(2S)-2-phenyl-2-piperazine-1,4-diium-1-ylethyl]benzenesulfonamide
CID 6967256
N-[2,2-bis[(4-methylphenyl)sulfonylamino]ethyl]-4-methylbenzenesulfonamide
CID 175193129

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-2-phenylethyl)-4-methylbenzenesulfonamide?
The IUPAC name of N-(2-chloro-2-phenylethyl)-4-methylbenzenesulfonamide (CID 11220593) is N-(2-chloro-2-phenylethyl)-4-methylbenzenesulfonamide.
What is the SMILES notation for N-(2-chloro-2-phenylethyl)-4-methylbenzenesulfonamide?
The canonical SMILES for N-(2-chloro-2-phenylethyl)-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NCC(Cl)c2ccccc2)cc1.
What is the InChIKey of N-(2-chloro-2-phenylethyl)-4-methylbenzenesulfonamide?
The InChIKey is KWMYKUZVSMQPMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClNO2S/c1-12-7-9-14(10-8-12)20(18,19)17-11-15(16)13-5-3-2-4-6-13/h2-10,15,17H,11H2,1H3.
What are the key properties of N-(2-chloro-2-phenylethyl)-4-methylbenzenesulfonamide?
N-(2-chloro-2-phenylethyl)-4-methylbenzenesulfonamide has a molecular weight of 309.82 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-2-phenylethyl)-4-methylbenzenesulfonamide is sourced from PubChem (CID 11220593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).