3-[(dimethylamino)methyl]-4-(4-methylsulfanylphenyl)sulfanylbenzenesulfonamide

C16H20N2O2S3 — CID 44568348

IUPAC3-[(dimethylamino)methyl]-4-(4-methylsulfanylphenyl)sulfanylbenzenesulfonamide
SMILESCSc1ccc(Sc2ccc(S(N)(=O)=O)cc2CN(C)C)cc1
InChIInChI=1S/C16H20N2O2S3/c1-18(2)11-12-10-15(23(17,19)20)8-9-16(12)22-14-6-4-13(21-3)5-7-14/h4-10H,11H2,1-3H3,(H2,17,19,20)
InChIKeyGRQBTYJVQQSMFR-UHFFFAOYSA-N
MW368.55 g/mol
LogP3.27
Rot. Bonds6

About 3-[(dimethylamino)methyl]-4-(4-methylsulfanylphenyl)sulfanylbenzenesulfonamide

3-[(dimethylamino)methyl]-4-(4-methylsulfanylphenyl)sulfanylbenzenesulfonamide (PubChem CID 44568348) has the molecular formula C16H20N2O2S3 and a molecular weight of 368.55 g/mol. Its IUPAC name is 3-[(dimethylamino)methyl]-4-(4-methylsulfanylphenyl)sulfanylbenzenesulfonamide.

Molecular Properties

Compound Name3-[(dimethylamino)methyl]-4-(4-methylsulfanylphenyl)sulfanylbenzenesulfonamide
PubChem CID44568348
Molecular FormulaC16H20N2O2S3
Molecular Weight368.55 g/mol
Exact Mass368.07
IUPAC Name3-[(dimethylamino)methyl]-4-(4-methylsulfanylphenyl)sulfanylbenzenesulfonamide
SMILESCSc1ccc(Sc2ccc(S(N)(=O)=O)cc2CN(C)C)cc1
InChIInChI=1S/C16H20N2O2S3/c1-18(2)11-12-10-15(23(17,19)20)8-9-16(12)22-14-6-4-13(21-3)5-7-14/h4-10H,11H2,1-3H3,(H2,17,19,20)
InChIKeyGRQBTYJVQQSMFR-UHFFFAOYSA-N
XLogP3.27
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.55
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[2-[(4-Methylsulfanylphenyl)methylamino]ethyl]benzenesulfonamide
CID 4719675
N,N-dimethyl(2-(4-(methylthio)phenylthio)phenyl)methanamine
CID 24103136
N-benzyl-N-methyl-4-(methylthio)benzenesulfonamide
CID 967344
N-(4-methylbenzyl)-4-(methylthio)benzenesulfonamide
CID 1251487
3-((Dimethylamino)methyl)-4-(4-(trifluoromethyl)phenylthio)benzenesulfonamide
CID 44568322
3-((Dimethylamino)methyl)-4-(3-(trifluoromethyl)phenylthio)benzenesulfonamide
CID 44568323
9-Benzyl-3-methylidene-1-(4-methylphenyl)sulfonyl-5-(4-methylsulfanylphenyl)sulfonyl-1,5,9-triazacyclododecane;hydrochloride
CID 127027896
N-benzyl-4-methylsulfanylbenzenesulfonamide
CID 967740
Piperazine, 1-(10,11-dihydro-8-(methylsulfonyl)dibenzo(b,f)thiepin-10-yl)-4-methyl-
CID 89207
(+/-)-3-((Dimethylamino)methyl)-4-(4-(trifluoromethyl)phenylsulfinyl)benzenesulfonamide
CID 44568324
Dibenzo(b,f)thiepin-8-sulfonamide, 10,11-dihydro-N,N-dimethyl-10-(4-methyl-1-piperazinyl)-, methanesulfonate, hydrate (1:1:1)
CID 38355
Dibenzo(b,f)thiepin-2-sulfonamide, N,N-dimethyl-11-(4-methyl-1-piperazinyl)-, monomethanesulfonate
CID 40100

Frequently Asked Questions

What is the IUPAC name of 3-[(dimethylamino)methyl]-4-(4-methylsulfanylphenyl)sulfanylbenzenesulfonamide?
The IUPAC name of 3-[(dimethylamino)methyl]-4-(4-methylsulfanylphenyl)sulfanylbenzenesulfonamide (CID 44568348) is 3-[(dimethylamino)methyl]-4-(4-methylsulfanylphenyl)sulfanylbenzenesulfonamide.
What is the SMILES notation for 3-[(dimethylamino)methyl]-4-(4-methylsulfanylphenyl)sulfanylbenzenesulfonamide?
The canonical SMILES for 3-[(dimethylamino)methyl]-4-(4-methylsulfanylphenyl)sulfanylbenzenesulfonamide is CSc1ccc(Sc2ccc(S(N)(=O)=O)cc2CN(C)C)cc1.
What is the InChIKey of 3-[(dimethylamino)methyl]-4-(4-methylsulfanylphenyl)sulfanylbenzenesulfonamide?
The InChIKey is GRQBTYJVQQSMFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2S3/c1-18(2)11-12-10-15(23(17,19)20)8-9-16(12)22-14-6-4-13(21-3)5-7-14/h4-10H,11H2,1-3H3,(H2,17,19,20).
What are the key properties of 3-[(dimethylamino)methyl]-4-(4-methylsulfanylphenyl)sulfanylbenzenesulfonamide?
3-[(dimethylamino)methyl]-4-(4-methylsulfanylphenyl)sulfanylbenzenesulfonamide has a molecular weight of 368.55 g/mol, XLogP of 3.27, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(dimethylamino)methyl]-4-(4-methylsulfanylphenyl)sulfanylbenzenesulfonamide is sourced from PubChem (CID 44568348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).