N-[3-[(dimethylamino)methyl]-4-(4-methylsulfanylphenyl)sulfanylphenyl]-N-methylmethanesulfonamide

C18H24N2O2S3 — CID 44568351

IUPACN-[3-[(dimethylamino)methyl]-4-(4-methylsulfanylphenyl)sulfanylphenyl]-N-methylmethanesulfonamide
SMILESCSc1ccc(Sc2ccc(N(C)S(C)(=O)=O)cc2CN(C)C)cc1
InChIInChI=1S/C18H24N2O2S3/c1-19(2)13-14-12-15(20(3)25(5,21)22)6-11-18(14)24-17-9-7-16(23-4)8-10-17/h6-12H,13H2,1-5H3
InChIKeyCCLDYFDEDOTWJF-UHFFFAOYSA-N
MW396.60 g/mol
LogP4.02
Rot. Bonds7

About N-[3-[(dimethylamino)methyl]-4-(4-methylsulfanylphenyl)sulfanylphenyl]-N-methylmethanesulfonamide

N-[3-[(dimethylamino)methyl]-4-(4-methylsulfanylphenyl)sulfanylphenyl]-N-methylmethanesulfonamide (PubChem CID 44568351) has the molecular formula C18H24N2O2S3 and a molecular weight of 396.60 g/mol. Its IUPAC name is N-[3-[(dimethylamino)methyl]-4-(4-methylsulfanylphenyl)sulfanylphenyl]-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[3-[(dimethylamino)methyl]-4-(4-methylsulfanylphenyl)sulfanylphenyl]-N-methylmethanesulfonamide
PubChem CID44568351
Molecular FormulaC18H24N2O2S3
Molecular Weight396.60 g/mol
Exact Mass396.10
IUPAC NameN-[3-[(dimethylamino)methyl]-4-(4-methylsulfanylphenyl)sulfanylphenyl]-N-methylmethanesulfonamide
SMILESCSc1ccc(Sc2ccc(N(C)S(C)(=O)=O)cc2CN(C)C)cc1
InChIInChI=1S/C18H24N2O2S3/c1-19(2)13-14-12-15(20(3)25(5,21)22)6-11-18(14)24-17-9-7-16(23-4)8-10-17/h6-12H,13H2,1-5H3
InChIKeyCCLDYFDEDOTWJF-UHFFFAOYSA-N
XLogP4.02
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.60
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,1-dioxido-2,3-dihydro-3-thienyl)-N-(3-methylphenyl)benzenesulfonamide
CID 2949811
N-(3-((dimethylamino)methyl)-4-(4-(trifluoromethyl)phenylthio)phenyl)methanesulfonamide
CID 44568325
N-(3-((methylamino)methyl)-4-(4-(methylthio)phenylthio)phenyl)methanesulfonamide
CID 44568349
N-(3-((dimethylamino)methyl)-4-(4-(methylthio)phenylthio)phenyl)methanesulfonamide
CID 44568350
5H-Dibenz(b,f)azepine, 10-(2-(dimethylamino)ethyl)-8-(ethylsulfonyl)-5-methyl-, hydrochloride
CID 3040671
4-(1,1-dioxido-1,2-thiazinan-2-yl)-N-ethyl-N-(3-methylphenyl)benzenesulfonamide
CID 7517058
N-benzyl-N-(4-methylphenyl)-4-methylsulfonylbenzenesulfonamide
CID 25354191
4-Methyl-1-[4-(2,4,6-trimethylphenyl)sulfonylphenyl]piperidine
CID 146628828
Piperazine, 1-(8-aminodibenzo(b,f)thiepin-10-yl)-4-methyl-, monomethanesulfonate
CID 208145
4'-Amino-4-n-propylamino-2-methyldiphenylsulfone
CID 127926
Benzenesulfonic acid, 2-[[ethyl(3-methylphenyl)amino]methyl]-
CID 111695
2-ethylsulfonyl-5-methyl-11-(beta-dimethylaminoethyl) [5H] dibenzo (b,f) azepine
CID 3040672

Frequently Asked Questions

What is the IUPAC name of N-[3-[(dimethylamino)methyl]-4-(4-methylsulfanylphenyl)sulfanylphenyl]-N-methylmethanesulfonamide?
The IUPAC name of N-[3-[(dimethylamino)methyl]-4-(4-methylsulfanylphenyl)sulfanylphenyl]-N-methylmethanesulfonamide (CID 44568351) is N-[3-[(dimethylamino)methyl]-4-(4-methylsulfanylphenyl)sulfanylphenyl]-N-methylmethanesulfonamide.
What is the SMILES notation for N-[3-[(dimethylamino)methyl]-4-(4-methylsulfanylphenyl)sulfanylphenyl]-N-methylmethanesulfonamide?
The canonical SMILES for N-[3-[(dimethylamino)methyl]-4-(4-methylsulfanylphenyl)sulfanylphenyl]-N-methylmethanesulfonamide is CSc1ccc(Sc2ccc(N(C)S(C)(=O)=O)cc2CN(C)C)cc1.
What is the InChIKey of N-[3-[(dimethylamino)methyl]-4-(4-methylsulfanylphenyl)sulfanylphenyl]-N-methylmethanesulfonamide?
The InChIKey is CCLDYFDEDOTWJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O2S3/c1-19(2)13-14-12-15(20(3)25(5,21)22)6-11-18(14)24-17-9-7-16(23-4)8-10-17/h6-12H,13H2,1-5H3.
What are the key properties of N-[3-[(dimethylamino)methyl]-4-(4-methylsulfanylphenyl)sulfanylphenyl]-N-methylmethanesulfonamide?
N-[3-[(dimethylamino)methyl]-4-(4-methylsulfanylphenyl)sulfanylphenyl]-N-methylmethanesulfonamide has a molecular weight of 396.60 g/mol, XLogP of 4.02, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(dimethylamino)methyl]-4-(4-methylsulfanylphenyl)sulfanylphenyl]-N-methylmethanesulfonamide is sourced from PubChem (CID 44568351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).