N-(benzenesulfonyl)-N-[(4-methylphenyl)sulfanylmethyl]benzenesulfonamide

C20H19NO4S3 — CID 132509348

IUPACN-(benzenesulfonyl)-N-[(4-methylphenyl)sulfanylmethyl]benzenesulfonamide
SMILESCc1ccc(SCN(S(=O)(=O)c2ccccc2)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C20H19NO4S3/c1-17-12-14-18(15-13-17)26-16-21(27(22,23)19-8-4-2-5-9-19)28(24,25)20-10-6-3-7-11-20/h2-15H,16H2,1H3
InChIKeyPPZHPUOMEORYPD-UHFFFAOYSA-N
MW433.58 g/mol
LogP4.12
Rot. Bonds7

About N-(benzenesulfonyl)-N-[(4-methylphenyl)sulfanylmethyl]benzenesulfonamide

N-(benzenesulfonyl)-N-[(4-methylphenyl)sulfanylmethyl]benzenesulfonamide (PubChem CID 132509348) has the molecular formula C20H19NO4S3 and a molecular weight of 433.58 g/mol. Its IUPAC name is N-(benzenesulfonyl)-N-[(4-methylphenyl)sulfanylmethyl]benzenesulfonamide.

Molecular Properties

Compound NameN-(benzenesulfonyl)-N-[(4-methylphenyl)sulfanylmethyl]benzenesulfonamide
PubChem CID132509348
Molecular FormulaC20H19NO4S3
Molecular Weight433.58 g/mol
Exact Mass433.05
IUPAC NameN-(benzenesulfonyl)-N-[(4-methylphenyl)sulfanylmethyl]benzenesulfonamide
SMILESCc1ccc(SCN(S(=O)(=O)c2ccccc2)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C20H19NO4S3/c1-17-12-14-18(15-13-17)26-16-21(27(22,23)19-8-4-2-5-9-19)28(24,25)20-10-6-3-7-11-20/h2-15H,16H2,1H3
InChIKeyPPZHPUOMEORYPD-UHFFFAOYSA-N
XLogP4.12
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.58
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-(benzenesulfonyl)-N-[(4-ethoxyphenyl)sulfanylmethyl]benzenesulfonamide
CID 132509355
N-(benzenesulfonyl)-N-[(4-methylphenyl)methyl]benzenesulfonamide
CID 56647729
1-[3,3-bis(benzenesulfonyl)propylsulfanyl]-4-methylbenzene
CID 14066485
1-[bis(benzenesulfonyl)methylsulfonyl]-4-methylbenzene
CID 153470186
N-(2-benzylprop-2-enyl)-4-methyl-N-(4-methylphenyl)sulfonylbenzenesulfonamide
CID 154709075
N-fluoro-4-methyl-N-phenylbenzenesulfonamide
CID 146522187
4-methyl-N-(4-methylphenyl)sulfonyl-N-(2-oxopropyl)benzenesulfonamide
CID 102235339
N-benzyl-N-[2-[benzyl-(4-methylphenyl)sulfonylamino]ethynyl]-4-methylbenzenesulfonamide
CID 162397950
N,N-bis[2-[benzyl-(4-methylphenyl)sulfonylamino]ethyl]-4-methylbenzenesulfonamide
CID 10700219
N-(chloromethyl)-4-methyl-N-phenylbenzenesulfonamide
CID 69007007
4-methylbenzenesulfonic acid;2-phenylsulfanylacetonitrile
CID 88614840
CID 172832432
CID 172832432

Frequently Asked Questions

What is the IUPAC name of N-(benzenesulfonyl)-N-[(4-methylphenyl)sulfanylmethyl]benzenesulfonamide?
The IUPAC name of N-(benzenesulfonyl)-N-[(4-methylphenyl)sulfanylmethyl]benzenesulfonamide (CID 132509348) is N-(benzenesulfonyl)-N-[(4-methylphenyl)sulfanylmethyl]benzenesulfonamide.
What is the SMILES notation for N-(benzenesulfonyl)-N-[(4-methylphenyl)sulfanylmethyl]benzenesulfonamide?
The canonical SMILES for N-(benzenesulfonyl)-N-[(4-methylphenyl)sulfanylmethyl]benzenesulfonamide is Cc1ccc(SCN(S(=O)(=O)c2ccccc2)S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of N-(benzenesulfonyl)-N-[(4-methylphenyl)sulfanylmethyl]benzenesulfonamide?
The InChIKey is PPZHPUOMEORYPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO4S3/c1-17-12-14-18(15-13-17)26-16-21(27(22,23)19-8-4-2-5-9-19)28(24,25)20-10-6-3-7-11-20/h2-15H,16H2,1H3.
What are the key properties of N-(benzenesulfonyl)-N-[(4-methylphenyl)sulfanylmethyl]benzenesulfonamide?
N-(benzenesulfonyl)-N-[(4-methylphenyl)sulfanylmethyl]benzenesulfonamide has a molecular weight of 433.58 g/mol, XLogP of 4.12, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(benzenesulfonyl)-N-[(4-methylphenyl)sulfanylmethyl]benzenesulfonamide is sourced from PubChem (CID 132509348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).