N-[4-chloro-3-(2-fluoro-3-propan-2-ylphenyl)phenyl]sulfanylmethanesulfonamide

C16H17ClFNO2S2 — CID 130426363

IUPACN-[4-chloro-3-(2-fluoro-3-propan-2-ylphenyl)phenyl]sulfanylmethanesulfonamide
SMILESCC(C)c1cccc(-c2cc(SNS(C)(=O)=O)ccc2Cl)c1F
InChIInChI=1S/C16H17ClFNO2S2/c1-10(2)12-5-4-6-13(16(12)18)14-9-11(7-8-15(14)17)22-19-23(3,20)21/h4-10,19H,1-3H3
InChIKeyZHOAVCSLGFYKHG-UHFFFAOYSA-N
MW373.90 g/mol
LogP4.83
Rot. Bonds5

About N-[4-chloro-3-(2-fluoro-3-propan-2-ylphenyl)phenyl]sulfanylmethanesulfonamide

N-[4-chloro-3-(2-fluoro-3-propan-2-ylphenyl)phenyl]sulfanylmethanesulfonamide (PubChem CID 130426363) has the molecular formula C16H17ClFNO2S2 and a molecular weight of 373.90 g/mol. Its IUPAC name is N-[4-chloro-3-(2-fluoro-3-propan-2-ylphenyl)phenyl]sulfanylmethanesulfonamide.

Molecular Properties

Compound NameN-[4-chloro-3-(2-fluoro-3-propan-2-ylphenyl)phenyl]sulfanylmethanesulfonamide
PubChem CID130426363
Molecular FormulaC16H17ClFNO2S2
Molecular Weight373.90 g/mol
Exact Mass373.04
IUPAC NameN-[4-chloro-3-(2-fluoro-3-propan-2-ylphenyl)phenyl]sulfanylmethanesulfonamide
SMILESCC(C)c1cccc(-c2cc(SNS(C)(=O)=O)ccc2Cl)c1F
InChIInChI=1S/C16H17ClFNO2S2/c1-10(2)12-5-4-6-13(16(12)18)14-9-11(7-8-15(14)17)22-19-23(3,20)21/h4-10,19H,1-3H3
InChIKeyZHOAVCSLGFYKHG-UHFFFAOYSA-N
XLogP4.83
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.90
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-(2-fluoro-3-propan-2-ylphenyl)phenyl]sulfanylmethanesulfonamide?
The IUPAC name of N-[4-chloro-3-(2-fluoro-3-propan-2-ylphenyl)phenyl]sulfanylmethanesulfonamide (CID 130426363) is N-[4-chloro-3-(2-fluoro-3-propan-2-ylphenyl)phenyl]sulfanylmethanesulfonamide.
What is the SMILES notation for N-[4-chloro-3-(2-fluoro-3-propan-2-ylphenyl)phenyl]sulfanylmethanesulfonamide?
The canonical SMILES for N-[4-chloro-3-(2-fluoro-3-propan-2-ylphenyl)phenyl]sulfanylmethanesulfonamide is CC(C)c1cccc(-c2cc(SNS(C)(=O)=O)ccc2Cl)c1F.
What is the InChIKey of N-[4-chloro-3-(2-fluoro-3-propan-2-ylphenyl)phenyl]sulfanylmethanesulfonamide?
The InChIKey is ZHOAVCSLGFYKHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClFNO2S2/c1-10(2)12-5-4-6-13(16(12)18)14-9-11(7-8-15(14)17)22-19-23(3,20)21/h4-10,19H,1-3H3.
What are the key properties of N-[4-chloro-3-(2-fluoro-3-propan-2-ylphenyl)phenyl]sulfanylmethanesulfonamide?
N-[4-chloro-3-(2-fluoro-3-propan-2-ylphenyl)phenyl]sulfanylmethanesulfonamide has a molecular weight of 373.90 g/mol, XLogP of 4.83, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-(2-fluoro-3-propan-2-ylphenyl)phenyl]sulfanylmethanesulfonamide is sourced from PubChem (CID 130426363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).