N-[[4-(chloromethyl)phenyl]-ethyl-oxo-λ6-sulfanylidene]-4-methylbenzenesulfonamide

C16H18ClNO3S2 — CID 153283469

IUPACN-[[4-(chloromethyl)phenyl]-ethyl-oxo-λ6-sulfanylidene]-4-methylbenzenesulfonamide
SMILESCCS(=O)(=NS(=O)(=O)c1ccc(C)cc1)c1ccc(CCl)cc1
InChIInChI=1S/C16H18ClNO3S2/c1-3-22(19,15-10-6-14(12-17)7-11-15)18-23(20,21)16-8-4-13(2)5-9-16/h4-11H,3,12H2,1-2H3
InChIKeyBVQSHFIPPVPQQX-UHFFFAOYSA-N
MW371.91 g/mol
LogP3.97
Rot. Bonds5

About N-[[4-(chloromethyl)phenyl]-ethyl-oxo-λ6-sulfanylidene]-4-methylbenzenesulfonamide

N-[[4-(chloromethyl)phenyl]-ethyl-oxo-λ6-sulfanylidene]-4-methylbenzenesulfonamide (PubChem CID 153283469) has the molecular formula C16H18ClNO3S2 and a molecular weight of 371.91 g/mol. Its IUPAC name is N-[[4-(chloromethyl)phenyl]-ethyl-oxo-λ6-sulfanylidene]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[[4-(chloromethyl)phenyl]-ethyl-oxo-λ6-sulfanylidene]-4-methylbenzenesulfonamide
PubChem CID153283469
Molecular FormulaC16H18ClNO3S2
Molecular Weight371.91 g/mol
Exact Mass371.04
IUPAC NameN-[[4-(chloromethyl)phenyl]-ethyl-oxo-λ6-sulfanylidene]-4-methylbenzenesulfonamide
SMILESCCS(=O)(=NS(=O)(=O)c1ccc(C)cc1)c1ccc(CCl)cc1
InChIInChI=1S/C16H18ClNO3S2/c1-3-22(19,15-10-6-14(12-17)7-11-15)18-23(20,21)16-8-4-13(2)5-9-16/h4-11H,3,12H2,1-2H3
InChIKeyBVQSHFIPPVPQQX-UHFFFAOYSA-N
XLogP3.97
TPSA63.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.91
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[fluoro-(4-methylphenyl)-oxo-λ6-sulfanylidene]-4-methylbenzenesulfonamide
CID 163201515
N-[2-(diethylamino)ethyl-oxo-phenyl-λ6-sulfanylidene]-4-methylbenzenesulfonamide
CID 101212834
1-(chloromethyl)-4-[(4-methylphenyl)methyl]benzene
CID 22408145
4-methyl-N-(2-methylhexyl-oxo-phenyl-lambda6-sulfanylidene)benzenesulfonamide
CID 10668295
N-[[(2R)-2-hydroxy-3-methylbutyl]-oxo-phenyl-λ6-sulfanylidene]-4-methylbenzenesulfonamide
CID 10474967
chloromethylbenzene;methyl 4-methylbenzenesulfonate
CID 174804366
ethyl-(4-methylphenyl)-oxo-phenylimino-lambda6-sulfane
CID 14227314
4-(chloromethyl)-N-(5-methyl-2-pyridinyl)benzenesulfonamide
CID 114279681
N-[(4-chlorophenyl)-ethyl-oxo-λ6-sulfanylidene]sulfamoyl chloride
CID 125424620
4-methyl-N-[oxo(diphenyl)-λ6-sulfanylidene]benzenesulfonamide
CID 12506494
sodium 4-(chloromethyl)benzenesulfonate
CID 23576659
dichloromethane;1-methyl-4-methylsulfonylbenzene
CID 175095378

Frequently Asked Questions

What is the IUPAC name of N-[[4-(chloromethyl)phenyl]-ethyl-oxo-λ6-sulfanylidene]-4-methylbenzenesulfonamide?
The IUPAC name of N-[[4-(chloromethyl)phenyl]-ethyl-oxo-λ6-sulfanylidene]-4-methylbenzenesulfonamide (CID 153283469) is N-[[4-(chloromethyl)phenyl]-ethyl-oxo-λ6-sulfanylidene]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[[4-(chloromethyl)phenyl]-ethyl-oxo-λ6-sulfanylidene]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[[4-(chloromethyl)phenyl]-ethyl-oxo-λ6-sulfanylidene]-4-methylbenzenesulfonamide is CCS(=O)(=NS(=O)(=O)c1ccc(C)cc1)c1ccc(CCl)cc1.
What is the InChIKey of N-[[4-(chloromethyl)phenyl]-ethyl-oxo-λ6-sulfanylidene]-4-methylbenzenesulfonamide?
The InChIKey is BVQSHFIPPVPQQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClNO3S2/c1-3-22(19,15-10-6-14(12-17)7-11-15)18-23(20,21)16-8-4-13(2)5-9-16/h4-11H,3,12H2,1-2H3.
What are the key properties of N-[[4-(chloromethyl)phenyl]-ethyl-oxo-λ6-sulfanylidene]-4-methylbenzenesulfonamide?
N-[[4-(chloromethyl)phenyl]-ethyl-oxo-λ6-sulfanylidene]-4-methylbenzenesulfonamide has a molecular weight of 371.91 g/mol, XLogP of 3.97, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(chloromethyl)phenyl]-ethyl-oxo-λ6-sulfanylidene]-4-methylbenzenesulfonamide is sourced from PubChem (CID 153283469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).