N-[(3-chloro-4-fluorophenyl)-(4-methylphenyl)sulfonylmethyl]formamide

C15H13ClFNO3S — CID 122510835

IUPACN-[(3-chloro-4-fluorophenyl)-(4-methylphenyl)sulfonylmethyl]formamide
SMILESCc1ccc(S(=O)(=O)C(NC=O)c2ccc(F)c(Cl)c2)cc1
InChIInChI=1S/C15H13ClFNO3S/c1-10-2-5-12(6-3-10)22(20,21)15(18-9-19)11-4-7-14(17)13(16)8-11/h2-9,15H,1H3,(H,18,19)
InChIKeyUAZVWTCOJONDJF-UHFFFAOYSA-N
MW341.79 g/mol
LogP3.01
Rot. Bonds5

About N-[(3-chloro-4-fluorophenyl)-(4-methylphenyl)sulfonylmethyl]formamide

N-[(3-chloro-4-fluorophenyl)-(4-methylphenyl)sulfonylmethyl]formamide (PubChem CID 122510835) has the molecular formula C15H13ClFNO3S and a molecular weight of 341.79 g/mol. Its IUPAC name is N-[(3-chloro-4-fluorophenyl)-(4-methylphenyl)sulfonylmethyl]formamide.

Molecular Properties

Compound NameN-[(3-chloro-4-fluorophenyl)-(4-methylphenyl)sulfonylmethyl]formamide
PubChem CID122510835
Molecular FormulaC15H13ClFNO3S
Molecular Weight341.79 g/mol
Exact Mass341.03
IUPAC NameN-[(3-chloro-4-fluorophenyl)-(4-methylphenyl)sulfonylmethyl]formamide
SMILESCc1ccc(S(=O)(=O)C(NC=O)c2ccc(F)c(Cl)c2)cc1
InChIInChI=1S/C15H13ClFNO3S/c1-10-2-5-12(6-3-10)22(20,21)15(18-9-19)11-4-7-14(17)13(16)8-11/h2-9,15H,1H3,(H,18,19)
InChIKeyUAZVWTCOJONDJF-UHFFFAOYSA-N
XLogP3.01
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.79
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-fluorophenyl)-(4-methylphenyl)sulfonylmethyl]formamide?
The IUPAC name of N-[(3-chloro-4-fluorophenyl)-(4-methylphenyl)sulfonylmethyl]formamide (CID 122510835) is N-[(3-chloro-4-fluorophenyl)-(4-methylphenyl)sulfonylmethyl]formamide.
What is the SMILES notation for N-[(3-chloro-4-fluorophenyl)-(4-methylphenyl)sulfonylmethyl]formamide?
The canonical SMILES for N-[(3-chloro-4-fluorophenyl)-(4-methylphenyl)sulfonylmethyl]formamide is Cc1ccc(S(=O)(=O)C(NC=O)c2ccc(F)c(Cl)c2)cc1.
What is the InChIKey of N-[(3-chloro-4-fluorophenyl)-(4-methylphenyl)sulfonylmethyl]formamide?
The InChIKey is UAZVWTCOJONDJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClFNO3S/c1-10-2-5-12(6-3-10)22(20,21)15(18-9-19)11-4-7-14(17)13(16)8-11/h2-9,15H,1H3,(H,18,19).
What are the key properties of N-[(3-chloro-4-fluorophenyl)-(4-methylphenyl)sulfonylmethyl]formamide?
N-[(3-chloro-4-fluorophenyl)-(4-methylphenyl)sulfonylmethyl]formamide has a molecular weight of 341.79 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4-fluorophenyl)-(4-methylphenyl)sulfonylmethyl]formamide is sourced from PubChem (CID 122510835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).