1-phenyl-N-phenylsulfanylmethanesulfonamide

C13H13NO2S2 — CID 146422140

IUPAC1-phenyl-N-phenylsulfanylmethanesulfonamide
SMILESO=S(=O)(Cc1ccccc1)NSc1ccccc1
InChIInChI=1S/C13H13NO2S2/c15-18(16,11-12-7-3-1-4-8-12)14-17-13-9-5-2-6-10-13/h1-10,14H,11H2
InChIKeyFJJCSYCSTKCZEG-UHFFFAOYSA-N
MW279.39 g/mol
LogP2.81
Rot. Bonds5

About 1-phenyl-N-phenylsulfanylmethanesulfonamide

1-phenyl-N-phenylsulfanylmethanesulfonamide (PubChem CID 146422140) has the molecular formula C13H13NO2S2 and a molecular weight of 279.39 g/mol. Its IUPAC name is 1-phenyl-N-phenylsulfanylmethanesulfonamide.

Molecular Properties

Compound Name1-phenyl-N-phenylsulfanylmethanesulfonamide
PubChem CID146422140
Molecular FormulaC13H13NO2S2
Molecular Weight279.39 g/mol
Exact Mass279.04
IUPAC Name1-phenyl-N-phenylsulfanylmethanesulfonamide
SMILESO=S(=O)(Cc1ccccc1)NSc1ccccc1
InChIInChI=1S/C13H13NO2S2/c15-18(16,11-12-7-3-1-4-8-12)14-17-13-9-5-2-6-10-13/h1-10,14H,11H2
InChIKeyFJJCSYCSTKCZEG-UHFFFAOYSA-N
XLogP2.81
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.39
LogP ≤ 52.81
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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Related Compounds

1-phenyl-N-(2-phenylsulfanylethyl)methanesulfonamide
CID 33038800
N-iodo-1-phenylmethanesulfonamide
CID 88874569
N-(bromomethyl)-1-phenylmethanesulfonamide
CID 174927038
N-(2-oxoethyl)-1-phenylmethanesulfonamide
CID 89052958
N-benzylsulfonylbenzenesulfonamide
CID 102116917
N-(methylideneamino)-1-phenylmethanesulfonamide
CID 141191936
benzylsulfonylsulfanylsulfonylmethylbenzene
CID 68588123
N-oxo-1-phenylmethanesulfonamide
CID 87885271
N-(2,3,4,5,6-pentafluorophenyl)-1-phenylmethanesulfonamide
CID 17374357
N-(3-bromopropyl)-1-phenylmethanesulfonamide
CID 43133750
N-(2-chloropropyl)-1-phenylmethanesulfonamide
CID 65033175
N-(3-iodopropyl)-1-phenylmethanesulfonamide
CID 114504628

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-N-phenylsulfanylmethanesulfonamide?
The IUPAC name of 1-phenyl-N-phenylsulfanylmethanesulfonamide (CID 146422140) is 1-phenyl-N-phenylsulfanylmethanesulfonamide.
What is the SMILES notation for 1-phenyl-N-phenylsulfanylmethanesulfonamide?
The canonical SMILES for 1-phenyl-N-phenylsulfanylmethanesulfonamide is O=S(=O)(Cc1ccccc1)NSc1ccccc1.
What is the InChIKey of 1-phenyl-N-phenylsulfanylmethanesulfonamide?
The InChIKey is FJJCSYCSTKCZEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO2S2/c15-18(16,11-12-7-3-1-4-8-12)14-17-13-9-5-2-6-10-13/h1-10,14H,11H2.
What are the key properties of 1-phenyl-N-phenylsulfanylmethanesulfonamide?
1-phenyl-N-phenylsulfanylmethanesulfonamide has a molecular weight of 279.39 g/mol, XLogP of 2.81, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-N-phenylsulfanylmethanesulfonamide is sourced from PubChem (CID 146422140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).