N-[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)butyl]methanesulfinamide

C17H18ClF2NO3S2 — CID 142260366

IUPACN-[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)butyl]methanesulfinamide
SMILESCS(=O)NCCCC(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C17H18ClF2NO3S2/c1-25(22)21-10-2-3-17(15-11-13(19)6-9-16(15)20)26(23,24)14-7-4-12(18)5-8-14/h4-9,11,17,21H,2-3,10H2,1H3
InChIKeyQYTVSRIZHJUFNO-UHFFFAOYSA-N
MW421.92 g/mol
LogP3.80
Rot. Bonds8

About N-[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)butyl]methanesulfinamide

N-[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)butyl]methanesulfinamide (PubChem CID 142260366) has the molecular formula C17H18ClF2NO3S2 and a molecular weight of 421.92 g/mol. Its IUPAC name is N-[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)butyl]methanesulfinamide.

Molecular Properties

Compound NameN-[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)butyl]methanesulfinamide
PubChem CID142260366
Molecular FormulaC17H18ClF2NO3S2
Molecular Weight421.92 g/mol
Exact Mass421.04
IUPAC NameN-[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)butyl]methanesulfinamide
SMILESCS(=O)NCCCC(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C17H18ClF2NO3S2/c1-25(22)21-10-2-3-17(15-11-13(19)6-9-16(15)20)26(23,24)14-7-4-12(18)5-8-14/h4-9,11,17,21H,2-3,10H2,1H3
InChIKeyQYTVSRIZHJUFNO-UHFFFAOYSA-N
XLogP3.80
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.92
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)butyl]methanesulfinamide?
The IUPAC name of N-[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)butyl]methanesulfinamide (CID 142260366) is N-[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)butyl]methanesulfinamide.
What is the SMILES notation for N-[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)butyl]methanesulfinamide?
The canonical SMILES for N-[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)butyl]methanesulfinamide is CS(=O)NCCCC(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of N-[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)butyl]methanesulfinamide?
The InChIKey is QYTVSRIZHJUFNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClF2NO3S2/c1-25(22)21-10-2-3-17(15-11-13(19)6-9-16(15)20)26(23,24)14-7-4-12(18)5-8-14/h4-9,11,17,21H,2-3,10H2,1H3.
What are the key properties of N-[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)butyl]methanesulfinamide?
N-[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)butyl]methanesulfinamide has a molecular weight of 421.92 g/mol, XLogP of 3.80, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)butyl]methanesulfinamide is sourced from PubChem (CID 142260366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).