2,5-dichloro-N-(2-methylphenyl)-N-prop-2-ynylbenzenesulfonamide

C16H13Cl2NO2S — CID 164619617

IUPAC2,5-dichloro-N-(2-methylphenyl)-N-prop-2-ynylbenzenesulfonamide
SMILESC#CCN(c1ccccc1C)S(=O)(=O)c1cc(Cl)ccc1Cl
InChIInChI=1S/C16H13Cl2NO2S/c1-3-10-19(15-7-5-4-6-12(15)2)22(20,21)16-11-13(17)8-9-14(16)18/h1,4-9,11H,10H2,2H3
InChIKeyIGHAHDWXGJEDOQ-UHFFFAOYSA-N
MW354.26 g/mol
LogP4.13
Rot. Bonds4

About 2,5-dichloro-N-(2-methylphenyl)-N-prop-2-ynylbenzenesulfonamide

2,5-dichloro-N-(2-methylphenyl)-N-prop-2-ynylbenzenesulfonamide (PubChem CID 164619617) has the molecular formula C16H13Cl2NO2S and a molecular weight of 354.26 g/mol. Its IUPAC name is 2,5-dichloro-N-(2-methylphenyl)-N-prop-2-ynylbenzenesulfonamide.

Molecular Properties

Compound Name2,5-dichloro-N-(2-methylphenyl)-N-prop-2-ynylbenzenesulfonamide
PubChem CID164619617
Molecular FormulaC16H13Cl2NO2S
Molecular Weight354.26 g/mol
Exact Mass353.00
IUPAC Name2,5-dichloro-N-(2-methylphenyl)-N-prop-2-ynylbenzenesulfonamide
SMILESC#CCN(c1ccccc1C)S(=O)(=O)c1cc(Cl)ccc1Cl
InChIInChI=1S/C16H13Cl2NO2S/c1-3-10-19(15-7-5-4-6-12(15)2)22(20,21)16-11-13(17)8-9-14(16)18/h1,4-9,11H,10H2,2H3
InChIKeyIGHAHDWXGJEDOQ-UHFFFAOYSA-N
XLogP4.13
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.26
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-N-(2-methylphenyl)-N-prop-2-ynylbenzenesulfonamide?
The IUPAC name of 2,5-dichloro-N-(2-methylphenyl)-N-prop-2-ynylbenzenesulfonamide (CID 164619617) is 2,5-dichloro-N-(2-methylphenyl)-N-prop-2-ynylbenzenesulfonamide.
What is the SMILES notation for 2,5-dichloro-N-(2-methylphenyl)-N-prop-2-ynylbenzenesulfonamide?
The canonical SMILES for 2,5-dichloro-N-(2-methylphenyl)-N-prop-2-ynylbenzenesulfonamide is C#CCN(c1ccccc1C)S(=O)(=O)c1cc(Cl)ccc1Cl.
What is the InChIKey of 2,5-dichloro-N-(2-methylphenyl)-N-prop-2-ynylbenzenesulfonamide?
The InChIKey is IGHAHDWXGJEDOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl2NO2S/c1-3-10-19(15-7-5-4-6-12(15)2)22(20,21)16-11-13(17)8-9-14(16)18/h1,4-9,11H,10H2,2H3.
What are the key properties of 2,5-dichloro-N-(2-methylphenyl)-N-prop-2-ynylbenzenesulfonamide?
2,5-dichloro-N-(2-methylphenyl)-N-prop-2-ynylbenzenesulfonamide has a molecular weight of 354.26 g/mol, XLogP of 4.13, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichloro-N-(2-methylphenyl)-N-prop-2-ynylbenzenesulfonamide is sourced from PubChem (CID 164619617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).