3-chloro-N-[3-(2-chlorophenyl)prop-2-ynyl]-2-methylbenzenesulfonamide

C16H13Cl2NO2S — CID 90553007

IUPAC3-chloro-N-[3-(2-chlorophenyl)prop-2-ynyl]-2-methylbenzenesulfonamide
SMILESCc1c(Cl)cccc1S(=O)(=O)NCC#Cc1ccccc1Cl
InChIInChI=1S/C16H13Cl2NO2S/c1-12-14(17)9-4-10-16(12)22(20,21)19-11-5-7-13-6-2-3-8-15(13)18/h2-4,6,8-10,19H,11H2,1H3
InChIKeyHRFXSIWHLLJYFW-UHFFFAOYSA-N
MW354.26 g/mol
LogP3.63
Rot. Bonds3

About 3-chloro-N-[3-(2-chlorophenyl)prop-2-ynyl]-2-methylbenzenesulfonamide

3-chloro-N-[3-(2-chlorophenyl)prop-2-ynyl]-2-methylbenzenesulfonamide (PubChem CID 90553007) has the molecular formula C16H13Cl2NO2S and a molecular weight of 354.26 g/mol. Its IUPAC name is 3-chloro-N-[3-(2-chlorophenyl)prop-2-ynyl]-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-chloro-N-[3-(2-chlorophenyl)prop-2-ynyl]-2-methylbenzenesulfonamide
PubChem CID90553007
Molecular FormulaC16H13Cl2NO2S
Molecular Weight354.26 g/mol
Exact Mass353.00
IUPAC Name3-chloro-N-[3-(2-chlorophenyl)prop-2-ynyl]-2-methylbenzenesulfonamide
SMILESCc1c(Cl)cccc1S(=O)(=O)NCC#Cc1ccccc1Cl
InChIInChI=1S/C16H13Cl2NO2S/c1-12-14(17)9-4-10-16(12)22(20,21)19-11-5-7-13-6-2-3-8-15(13)18/h2-4,6,8-10,19H,11H2,1H3
InChIKeyHRFXSIWHLLJYFW-UHFFFAOYSA-N
XLogP3.63
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.26
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[3-[(3-chloro-2-methylphenyl)sulfonylamino]prop-1-ynyl]-N,N-dimethylbenzamide
CID 90553597
N-[3-(2-chlorophenyl)prop-2-ynyl]-4-nitrobenzenesulfonamide
CID 90552968
N-[3-(2-chlorophenyl)prop-2-ynyl]-5-fluoro-2-methoxybenzenesulfonamide
CID 90552990
N-(2-aminopropyl)-3-chloro-2-methylbenzenesulfonamide
CID 63731915
3-chloro-2-methyl-N-[(1-phenylcyclopropyl)methyl]benzenesulfonamide
CID 39628447
N-(1-adamantylmethyl)-3-chloro-2-methylbenzenesulfonamide
CID 24891141
2,4-dichloro-5-methyl-N-[3-[2-(trifluoromethyl)phenyl]prop-2-ynyl]benzenesulfonamide
CID 121124008
3-chloro-N-(6-hydroxyhexyl)-2-methylbenzenesulfonamide
CID 103918364
N-[2-[(3-chloro-2-methylphenyl)sulfonylamino]ethyl]acetamide
CID 39621833
N-(2-aminobutyl)-3-chloro-2-methylbenzenesulfonamide
CID 55231263
3-chloro-N-[(1-hydroxycycloheptyl)methyl]-2-methylbenzenesulfonamide
CID 65122114
ethyl (2R)-3-[(3-chloro-2-methylphenyl)sulfonylamino]-2-methylpropanoate
CID 97028994

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[3-(2-chlorophenyl)prop-2-ynyl]-2-methylbenzenesulfonamide?
The IUPAC name of 3-chloro-N-[3-(2-chlorophenyl)prop-2-ynyl]-2-methylbenzenesulfonamide (CID 90553007) is 3-chloro-N-[3-(2-chlorophenyl)prop-2-ynyl]-2-methylbenzenesulfonamide.
What is the SMILES notation for 3-chloro-N-[3-(2-chlorophenyl)prop-2-ynyl]-2-methylbenzenesulfonamide?
The canonical SMILES for 3-chloro-N-[3-(2-chlorophenyl)prop-2-ynyl]-2-methylbenzenesulfonamide is Cc1c(Cl)cccc1S(=O)(=O)NCC#Cc1ccccc1Cl.
What is the InChIKey of 3-chloro-N-[3-(2-chlorophenyl)prop-2-ynyl]-2-methylbenzenesulfonamide?
The InChIKey is HRFXSIWHLLJYFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl2NO2S/c1-12-14(17)9-4-10-16(12)22(20,21)19-11-5-7-13-6-2-3-8-15(13)18/h2-4,6,8-10,19H,11H2,1H3.
What are the key properties of 3-chloro-N-[3-(2-chlorophenyl)prop-2-ynyl]-2-methylbenzenesulfonamide?
3-chloro-N-[3-(2-chlorophenyl)prop-2-ynyl]-2-methylbenzenesulfonamide has a molecular weight of 354.26 g/mol, XLogP of 3.63, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[3-(2-chlorophenyl)prop-2-ynyl]-2-methylbenzenesulfonamide is sourced from PubChem (CID 90553007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).