2,4,5-trichloro-N-(1-ethynylcyclohexyl)benzenesulfonamide

C14H14Cl3NO2S — CID 134117998

IUPAC2,4,5-trichloro-N-(1-ethynylcyclohexyl)benzenesulfonamide
SMILESC#CC1(NS(=O)(=O)c2cc(Cl)c(Cl)cc2Cl)CCCCC1
InChIInChI=1S/C14H14Cl3NO2S/c1-2-14(6-4-3-5-7-14)18-21(19,20)13-9-11(16)10(15)8-12(13)17/h1,8-9,18H,3-7H2
InChIKeyQGPVSFRVNFKDBN-UHFFFAOYSA-N
MW366.70 g/mol
LogP4.26
Rot. Bonds3

About 2,4,5-trichloro-N-(1-ethynylcyclohexyl)benzenesulfonamide

2,4,5-trichloro-N-(1-ethynylcyclohexyl)benzenesulfonamide (PubChem CID 134117998) has the molecular formula C14H14Cl3NO2S and a molecular weight of 366.70 g/mol. Its IUPAC name is 2,4,5-trichloro-N-(1-ethynylcyclohexyl)benzenesulfonamide.

Molecular Properties

Compound Name2,4,5-trichloro-N-(1-ethynylcyclohexyl)benzenesulfonamide
PubChem CID134117998
Molecular FormulaC14H14Cl3NO2S
Molecular Weight366.70 g/mol
Exact Mass364.98
IUPAC Name2,4,5-trichloro-N-(1-ethynylcyclohexyl)benzenesulfonamide
SMILESC#CC1(NS(=O)(=O)c2cc(Cl)c(Cl)cc2Cl)CCCCC1
InChIInChI=1S/C14H14Cl3NO2S/c1-2-14(6-4-3-5-7-14)18-21(19,20)13-9-11(16)10(15)8-12(13)17/h1,8-9,18H,3-7H2
InChIKeyQGPVSFRVNFKDBN-UHFFFAOYSA-N
XLogP4.26
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.70
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,4,5-trichloro-N-(1-ethynylcyclohexyl)benzenesulfonamide?
The IUPAC name of 2,4,5-trichloro-N-(1-ethynylcyclohexyl)benzenesulfonamide (CID 134117998) is 2,4,5-trichloro-N-(1-ethynylcyclohexyl)benzenesulfonamide.
What is the SMILES notation for 2,4,5-trichloro-N-(1-ethynylcyclohexyl)benzenesulfonamide?
The canonical SMILES for 2,4,5-trichloro-N-(1-ethynylcyclohexyl)benzenesulfonamide is C#CC1(NS(=O)(=O)c2cc(Cl)c(Cl)cc2Cl)CCCCC1.
What is the InChIKey of 2,4,5-trichloro-N-(1-ethynylcyclohexyl)benzenesulfonamide?
The InChIKey is QGPVSFRVNFKDBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14Cl3NO2S/c1-2-14(6-4-3-5-7-14)18-21(19,20)13-9-11(16)10(15)8-12(13)17/h1,8-9,18H,3-7H2.
What are the key properties of 2,4,5-trichloro-N-(1-ethynylcyclohexyl)benzenesulfonamide?
2,4,5-trichloro-N-(1-ethynylcyclohexyl)benzenesulfonamide has a molecular weight of 366.70 g/mol, XLogP of 4.26, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,5-trichloro-N-(1-ethynylcyclohexyl)benzenesulfonamide is sourced from PubChem (CID 134117998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).