3-chloro-N-[3-(3-chlorophenyl)prop-2-ynyl]-4-fluorobenzenesulfonamide

C15H10Cl2FNO2S — CID 90552885

IUPAC3-chloro-N-[3-(3-chlorophenyl)prop-2-ynyl]-4-fluorobenzenesulfonamide
SMILESO=S(=O)(NCC#Cc1cccc(Cl)c1)c1ccc(F)c(Cl)c1
InChIInChI=1S/C15H10Cl2FNO2S/c16-12-5-1-3-11(9-12)4-2-8-19-22(20,21)13-6-7-15(18)14(17)10-13/h1,3,5-7,9-10,19H,8H2
InChIKeyOBZDVWZFQMNCMQ-UHFFFAOYSA-N
MW358.22 g/mol
LogP3.46
Rot. Bonds3

About 3-chloro-N-[3-(3-chlorophenyl)prop-2-ynyl]-4-fluorobenzenesulfonamide

3-chloro-N-[3-(3-chlorophenyl)prop-2-ynyl]-4-fluorobenzenesulfonamide (PubChem CID 90552885) has the molecular formula C15H10Cl2FNO2S and a molecular weight of 358.22 g/mol. Its IUPAC name is 3-chloro-N-[3-(3-chlorophenyl)prop-2-ynyl]-4-fluorobenzenesulfonamide.

Molecular Properties

Compound Name3-chloro-N-[3-(3-chlorophenyl)prop-2-ynyl]-4-fluorobenzenesulfonamide
PubChem CID90552885
Molecular FormulaC15H10Cl2FNO2S
Molecular Weight358.22 g/mol
Exact Mass356.98
IUPAC Name3-chloro-N-[3-(3-chlorophenyl)prop-2-ynyl]-4-fluorobenzenesulfonamide
SMILESO=S(=O)(NCC#Cc1cccc(Cl)c1)c1ccc(F)c(Cl)c1
InChIInChI=1S/C15H10Cl2FNO2S/c16-12-5-1-3-11(9-12)4-2-8-19-22(20,21)13-6-7-15(18)14(17)10-13/h1,3,5-7,9-10,19H,8H2
InChIKeyOBZDVWZFQMNCMQ-UHFFFAOYSA-N
XLogP3.46
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.22
LogP ≤ 53.46
H-Bond Donors ≤ 51
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 3-chloro-N-[3-(3-chlorophenyl)prop-2-ynyl]-4-fluorobenzenesulfonamide?
The IUPAC name of 3-chloro-N-[3-(3-chlorophenyl)prop-2-ynyl]-4-fluorobenzenesulfonamide (CID 90552885) is 3-chloro-N-[3-(3-chlorophenyl)prop-2-ynyl]-4-fluorobenzenesulfonamide.
What is the SMILES notation for 3-chloro-N-[3-(3-chlorophenyl)prop-2-ynyl]-4-fluorobenzenesulfonamide?
The canonical SMILES for 3-chloro-N-[3-(3-chlorophenyl)prop-2-ynyl]-4-fluorobenzenesulfonamide is O=S(=O)(NCC#Cc1cccc(Cl)c1)c1ccc(F)c(Cl)c1.
What is the InChIKey of 3-chloro-N-[3-(3-chlorophenyl)prop-2-ynyl]-4-fluorobenzenesulfonamide?
The InChIKey is OBZDVWZFQMNCMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10Cl2FNO2S/c16-12-5-1-3-11(9-12)4-2-8-19-22(20,21)13-6-7-15(18)14(17)10-13/h1,3,5-7,9-10,19H,8H2.
What are the key properties of 3-chloro-N-[3-(3-chlorophenyl)prop-2-ynyl]-4-fluorobenzenesulfonamide?
3-chloro-N-[3-(3-chlorophenyl)prop-2-ynyl]-4-fluorobenzenesulfonamide has a molecular weight of 358.22 g/mol, XLogP of 3.46, 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-(3-chlorophenyl)prop-2-ynyl]-4-fluorobenzenesulfonamide is sourced from PubChem (CID 90552885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).