3-(chloro-methylidene-oxo-λ6-sulfanyl)-N-phenylbenzenesulfonamide

C13H12ClNO3S2 — CID 123254943

IUPAC3-(chloro-methylidene-oxo-λ6-sulfanyl)-N-phenylbenzenesulfonamide
SMILESC=S(=O)(Cl)c1cccc(S(=O)(=O)Nc2ccccc2)c1
InChIInChI=1S/C13H12ClNO3S2/c1-19(14,16)12-8-5-9-13(10-12)20(17,18)15-11-6-3-2-4-7-11/h2-10,15H,1H2
InChIKeyQFMLUVVBNSVESQ-UHFFFAOYSA-N
MW329.83 g/mol
LogP2.72
Rot. Bonds4

About 3-(chloro-methylidene-oxo-λ6-sulfanyl)-N-phenylbenzenesulfonamide

3-(chloro-methylidene-oxo-λ6-sulfanyl)-N-phenylbenzenesulfonamide (PubChem CID 123254943) has the molecular formula C13H12ClNO3S2 and a molecular weight of 329.83 g/mol. Its IUPAC name is 3-(chloro-methylidene-oxo-λ6-sulfanyl)-N-phenylbenzenesulfonamide.

Molecular Properties

Compound Name3-(chloro-methylidene-oxo-λ6-sulfanyl)-N-phenylbenzenesulfonamide
PubChem CID123254943
Molecular FormulaC13H12ClNO3S2
Molecular Weight329.83 g/mol
Exact Mass328.99
IUPAC Name3-(chloro-methylidene-oxo-λ6-sulfanyl)-N-phenylbenzenesulfonamide
SMILESC=S(=O)(Cl)c1cccc(S(=O)(=O)Nc2ccccc2)c1
InChIInChI=1S/C13H12ClNO3S2/c1-19(14,16)12-8-5-9-13(10-12)20(17,18)15-11-6-3-2-4-7-11/h2-10,15H,1H2
InChIKeyQFMLUVVBNSVESQ-UHFFFAOYSA-N
XLogP2.72
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.83
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-methylsulfonyl-N-phenylbenzenesulfonamide
CID 6461889
N,3-diphenylbenzenesulfonamide
CID 54513984
3-N,3-N-dimethyl-1-N-phenylbenzene-1,3-disulfonamide
CID 25331317
3-(phenylsulfamoyl)benzoyl chloride
CID 22137852
4-(benzenesulfonamido)-N-phenylbenzenesulfonamide
CID 1333712
3-formyl-N-phenylbenzenesulfonamide
CID 22601475
2-[3-(phenylsulfamoyl)phenyl]prop-2-enoic acid
CID 134249060
3-(benzenesulfonyl)-N-(3-bromophenyl)benzenesulfonamide
CID 1310237
3-chloro-N-(4-chlorophenyl)benzenesulfonamide
CID 889559
N-[3-(chloromethyl)phenyl]benzenesulfonamide
CID 65033363
3-amino-4-chloro-N-phenylbenzenesulfonamide
CID 2873180
1-methyl-3-[3-(phenylsulfamoyl)phenyl]thiourea
CID 43075994

Frequently Asked Questions

What is the IUPAC name of 3-(chloro-methylidene-oxo-λ6-sulfanyl)-N-phenylbenzenesulfonamide?
The IUPAC name of 3-(chloro-methylidene-oxo-λ6-sulfanyl)-N-phenylbenzenesulfonamide (CID 123254943) is 3-(chloro-methylidene-oxo-λ6-sulfanyl)-N-phenylbenzenesulfonamide.
What is the SMILES notation for 3-(chloro-methylidene-oxo-λ6-sulfanyl)-N-phenylbenzenesulfonamide?
The canonical SMILES for 3-(chloro-methylidene-oxo-λ6-sulfanyl)-N-phenylbenzenesulfonamide is C=S(=O)(Cl)c1cccc(S(=O)(=O)Nc2ccccc2)c1.
What is the InChIKey of 3-(chloro-methylidene-oxo-λ6-sulfanyl)-N-phenylbenzenesulfonamide?
The InChIKey is QFMLUVVBNSVESQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClNO3S2/c1-19(14,16)12-8-5-9-13(10-12)20(17,18)15-11-6-3-2-4-7-11/h2-10,15H,1H2.
What are the key properties of 3-(chloro-methylidene-oxo-λ6-sulfanyl)-N-phenylbenzenesulfonamide?
3-(chloro-methylidene-oxo-λ6-sulfanyl)-N-phenylbenzenesulfonamide has a molecular weight of 329.83 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloro-methylidene-oxo-λ6-sulfanyl)-N-phenylbenzenesulfonamide is sourced from PubChem (CID 123254943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).