[(4-methylphenyl)sulfonylamino] 2,2-bis(diethylamino)ethanedithioate

C17H29N3O2S3 — CID 101082759

IUPAC[(4-methylphenyl)sulfonylamino] 2,2-bis(diethylamino)ethanedithioate
SMILESCCN(CC)C(C(=S)SNS(=O)(=O)c1ccc(C)cc1)N(CC)CC
InChIInChI=1S/C17H29N3O2S3/c1-6-19(7-2)16(20(8-3)9-4)17(23)24-18-25(21,22)15-12-10-14(5)11-13-15/h10-13,16,18H,6-9H2,1-5H3
InChIKeyPAQHIFYQCPEUDB-UHFFFAOYSA-N
MW403.64 g/mol
LogP3.26
Rot. Bonds10

About [(4-methylphenyl)sulfonylamino] 2,2-bis(diethylamino)ethanedithioate

[(4-methylphenyl)sulfonylamino] 2,2-bis(diethylamino)ethanedithioate (PubChem CID 101082759) has the molecular formula C17H29N3O2S3 and a molecular weight of 403.64 g/mol. Its IUPAC name is [(4-methylphenyl)sulfonylamino] 2,2-bis(diethylamino)ethanedithioate.

Molecular Properties

Compound Name[(4-methylphenyl)sulfonylamino] 2,2-bis(diethylamino)ethanedithioate
PubChem CID101082759
Molecular FormulaC17H29N3O2S3
Molecular Weight403.64 g/mol
Exact Mass403.14
IUPAC Name[(4-methylphenyl)sulfonylamino] 2,2-bis(diethylamino)ethanedithioate
SMILESCCN(CC)C(C(=S)SNS(=O)(=O)c1ccc(C)cc1)N(CC)CC
InChIInChI=1S/C17H29N3O2S3/c1-6-19(7-2)16(20(8-3)9-4)17(23)24-18-25(21,22)15-12-10-14(5)11-13-15/h10-13,16,18H,6-9H2,1-5H3
InChIKeyPAQHIFYQCPEUDB-UHFFFAOYSA-N
XLogP3.26
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.64
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(4-methylphenyl)sulfonylamino] 2,2-bis(diethylamino)ethanedithioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-methyl-N-[(2R,4R)-4-[(4-methylphenyl)sulfonylamino]pentan-2-yl]benzenesulfonamide
CID 73054079
N-[2-(diethylamino)-3-phenylpropyl]-4-methylbenzenesulfonamide
CID 46403128
4-methyl-N-(1-oxobutan-2-yl)benzenesulfonamide
CID 173407704
triethyl-[(4-methylphenyl)sulfonylcarbamoyl]phosphanium
CID 134977826
4-methyl-N-[2-[2-[(4-methylphenyl)sulfonylamino]ethyl-propan-2-ylamino]ethyl]benzenesulfonamide
CID 3989859
methyl N-[(4-methylphenyl)sulfonylamino]carbamodithioate
CID 11065699
[2-(diethylamino)-2-oxoethyl] (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 16565546
N-[(2S)-2-(diethylamino)-2-(4-methoxyphenyl)ethyl]-4-methylbenzenesulfonamide
CID 166440574
N-[2-[(4-methylphenyl)sulfonylamino]sulfanylethyl]acetamide
CID 563032
N-(hydroxymethyl)-4-methylbenzenesulfonamide;methane
CID 161281270
2-[(4-methylphenyl)sulfonylamino]butanoate
CID 4987554
ethyl 2,2-bis[(4-methylphenyl)sulfonylamino]acetate
CID 11133698

Frequently Asked Questions

What is the IUPAC name of [(4-methylphenyl)sulfonylamino] 2,2-bis(diethylamino)ethanedithioate?
The IUPAC name of [(4-methylphenyl)sulfonylamino] 2,2-bis(diethylamino)ethanedithioate (CID 101082759) is [(4-methylphenyl)sulfonylamino] 2,2-bis(diethylamino)ethanedithioate.
What is the SMILES notation for [(4-methylphenyl)sulfonylamino] 2,2-bis(diethylamino)ethanedithioate?
The canonical SMILES for [(4-methylphenyl)sulfonylamino] 2,2-bis(diethylamino)ethanedithioate is CCN(CC)C(C(=S)SNS(=O)(=O)c1ccc(C)cc1)N(CC)CC.
What is the InChIKey of [(4-methylphenyl)sulfonylamino] 2,2-bis(diethylamino)ethanedithioate?
The InChIKey is PAQHIFYQCPEUDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3O2S3/c1-6-19(7-2)16(20(8-3)9-4)17(23)24-18-25(21,22)15-12-10-14(5)11-13-15/h10-13,16,18H,6-9H2,1-5H3.
What are the key properties of [(4-methylphenyl)sulfonylamino] 2,2-bis(diethylamino)ethanedithioate?
[(4-methylphenyl)sulfonylamino] 2,2-bis(diethylamino)ethanedithioate has a molecular weight of 403.64 g/mol, XLogP of 3.26, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4-methylphenyl)sulfonylamino] 2,2-bis(diethylamino)ethanedithioate is sourced from PubChem (CID 101082759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).