4-methyl-N,N-bis(sulfanylmethyl)benzenesulfonamide

C9H13NO2S3 — CID 122393288

IUPAC4-methyl-N,N-bis(sulfanylmethyl)benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(CS)CS)cc1
InChIInChI=1S/C9H13NO2S3/c1-8-2-4-9(5-3-8)15(11,12)10(6-13)7-14/h2-5,13-14H,6-7H2,1H3
InChIKeyTYELEDXSDBEKIF-UHFFFAOYSA-N
MW263.41 g/mol
LogP1.76
Rot. Bonds4

About 4-methyl-N,N-bis(sulfanylmethyl)benzenesulfonamide

4-methyl-N,N-bis(sulfanylmethyl)benzenesulfonamide (PubChem CID 122393288) has the molecular formula C9H13NO2S3 and a molecular weight of 263.41 g/mol. Its IUPAC name is 4-methyl-N,N-bis(sulfanylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N,N-bis(sulfanylmethyl)benzenesulfonamide
PubChem CID122393288
Molecular FormulaC9H13NO2S3
Molecular Weight263.41 g/mol
Exact Mass263.01
IUPAC Name4-methyl-N,N-bis(sulfanylmethyl)benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(CS)CS)cc1
InChIInChI=1S/C9H13NO2S3/c1-8-2-4-9(5-3-8)15(11,12)10(6-13)7-14/h2-5,13-14H,6-7H2,1H3
InChIKeyTYELEDXSDBEKIF-UHFFFAOYSA-N
XLogP1.76
TPSA37.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.41
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N,4-dimethyl-N-[2-[2-[methyl-(4-methylphenyl)sulfonylamino]ethyl-(4-methylphenyl)sulfonylamino]ethyl]benzenesulfonamide
CID 11767132
N-ethyl-4-methyl-N-propylbenzenesulfonamide
CID 91734520
N-(2-hydroxyethyl)-N-[3-[2-hydroxyethyl-(4-methylphenyl)sulfonylamino]propyl]-4-methylbenzenesulfonamide
CID 59350880
N,N-bis(3-chloropropyl)-4-methylbenzenesulfonamide
CID 11012755
2-[2-fluorosulfonylethyl-(4-methylphenyl)sulfonylamino]ethanesulfonyl fluoride
CID 2829825
N-(3-hydroxypropyl)-N-[3-[3-hydroxypropyl-(4-methylphenyl)sulfonylamino]propyl]-4-methylbenzenesulfonamide
CID 14386909
N-(2-aminoethyl)-4-methyl-N-propylbenzenesulfonamide
CID 61348592
2-[3-[carboxymethyl-(4-methylphenyl)sulfonylamino]propyl-(4-methylphenyl)sulfonylamino]acetic acid
CID 71676651
N,N-bis(7-bromoheptyl)-4-methylbenzenesulfonamide
CID 10673655
N,N-bis[2-[benzyl-(4-methylphenyl)sulfonylamino]ethyl]-4-methylbenzenesulfonamide
CID 10700219
ethyl 2-[(4-methylphenyl)sulfonyl-(2-oxopropyl)amino]acetate
CID 42874720
4-methyl-N,N-bis(5-triethylsilylpenta-2,4-diynyl)benzenesulfonamide
CID 102584689

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N,N-bis(sulfanylmethyl)benzenesulfonamide?
The IUPAC name of 4-methyl-N,N-bis(sulfanylmethyl)benzenesulfonamide (CID 122393288) is 4-methyl-N,N-bis(sulfanylmethyl)benzenesulfonamide.
What is the SMILES notation for 4-methyl-N,N-bis(sulfanylmethyl)benzenesulfonamide?
The canonical SMILES for 4-methyl-N,N-bis(sulfanylmethyl)benzenesulfonamide is Cc1ccc(S(=O)(=O)N(CS)CS)cc1.
What is the InChIKey of 4-methyl-N,N-bis(sulfanylmethyl)benzenesulfonamide?
The InChIKey is TYELEDXSDBEKIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2S3/c1-8-2-4-9(5-3-8)15(11,12)10(6-13)7-14/h2-5,13-14H,6-7H2,1H3.
What are the key properties of 4-methyl-N,N-bis(sulfanylmethyl)benzenesulfonamide?
4-methyl-N,N-bis(sulfanylmethyl)benzenesulfonamide has a molecular weight of 263.41 g/mol, XLogP of 1.76, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N,N-bis(sulfanylmethyl)benzenesulfonamide is sourced from PubChem (CID 122393288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).