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

C17H22N2O2S3 — CID 44568350

IUPACN-[3-[(dimethylamino)methyl]-4-(4-methylsulfanylphenyl)sulfanylphenyl]methanesulfonamide
SMILESCSc1ccc(Sc2ccc(NS(C)(=O)=O)cc2CN(C)C)cc1
InChIInChI=1S/C17H22N2O2S3/c1-19(2)12-13-11-14(18-24(4,20)21)5-10-17(13)23-16-8-6-15(22-3)7-9-16/h5-11,18H,12H2,1-4H3
InChIKeyWNTGIUMXZUDPIG-UHFFFAOYSA-N
MW382.58 g/mol
LogP3.99
Rot. Bonds7

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

N-[3-[(dimethylamino)methyl]-4-(4-methylsulfanylphenyl)sulfanylphenyl]methanesulfonamide (PubChem CID 44568350) has the molecular formula C17H22N2O2S3 and a molecular weight of 382.58 g/mol. Its IUPAC name is N-[3-[(dimethylamino)methyl]-4-(4-methylsulfanylphenyl)sulfanylphenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[(dimethylamino)methyl]-4-(4-methylsulfanylphenyl)sulfanylphenyl]methanesulfonamide
PubChem CID44568350
Molecular FormulaC17H22N2O2S3
Molecular Weight382.58 g/mol
Exact Mass382.08
IUPAC NameN-[3-[(dimethylamino)methyl]-4-(4-methylsulfanylphenyl)sulfanylphenyl]methanesulfonamide
SMILESCSc1ccc(Sc2ccc(NS(C)(=O)=O)cc2CN(C)C)cc1
InChIInChI=1S/C17H22N2O2S3/c1-19(2)12-13-11-14(18-24(4,20)21)5-10-17(13)23-16-8-6-15(22-3)7-9-16/h5-11,18H,12H2,1-4H3
InChIKeyWNTGIUMXZUDPIG-UHFFFAOYSA-N
XLogP3.99
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.58
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N,N-dimethyl-2-(2-amino-4-methylphenylthio)benzylamine
CID 10084648
2-(2-Dimethylaminomethyl-phenylsulfanyl)-5-vinyl-phenylamine
CID 10062443
N-[4-[2-[2-[4-(methanesulfonamido)phenyl]sulfanylethyl-methylamino]ethyl]phenyl]methanesulfonamide
CID 14645106
N-(3-(2-(dimethylamino)ethyl)phenyl)benzenesulfonamide
CID 11849745
2-(2-((Dimethylamino)methyl)phenylsulfinyl)-5-methylbenzenamine
CID 44408412
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)-N-methylmethanesulfonamide
CID 44568351
4-amino-N-benzyl-N-methylbenzene-1-sulfonamide
CID 832628
2-(2-((Dimethylamino)methyl)phenylsulfonyl)-5-methylbenzenamine
CID 44408415
N-benzyl-N-methyl-4-[(methylsulfonyl)amino]benzenesulfonamide
CID 1025592
4-(4-Aminophenyl)sulfonyl-3-methyl-aniline
CID 458881

Frequently Asked Questions

What is the IUPAC name of N-[3-[(dimethylamino)methyl]-4-(4-methylsulfanylphenyl)sulfanylphenyl]methanesulfonamide?
The IUPAC name of N-[3-[(dimethylamino)methyl]-4-(4-methylsulfanylphenyl)sulfanylphenyl]methanesulfonamide (CID 44568350) is N-[3-[(dimethylamino)methyl]-4-(4-methylsulfanylphenyl)sulfanylphenyl]methanesulfonamide.
What is the SMILES notation for N-[3-[(dimethylamino)methyl]-4-(4-methylsulfanylphenyl)sulfanylphenyl]methanesulfonamide?
The canonical SMILES for N-[3-[(dimethylamino)methyl]-4-(4-methylsulfanylphenyl)sulfanylphenyl]methanesulfonamide is CSc1ccc(Sc2ccc(NS(C)(=O)=O)cc2CN(C)C)cc1.
What is the InChIKey of N-[3-[(dimethylamino)methyl]-4-(4-methylsulfanylphenyl)sulfanylphenyl]methanesulfonamide?
The InChIKey is WNTGIUMXZUDPIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2S3/c1-19(2)12-13-11-14(18-24(4,20)21)5-10-17(13)23-16-8-6-15(22-3)7-9-16/h5-11,18H,12H2,1-4H3.
What are the key properties of N-[3-[(dimethylamino)methyl]-4-(4-methylsulfanylphenyl)sulfanylphenyl]methanesulfonamide?
N-[3-[(dimethylamino)methyl]-4-(4-methylsulfanylphenyl)sulfanylphenyl]methanesulfonamide has a molecular weight of 382.58 g/mol, XLogP of 3.99, 7 rotatable bonds, 1 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]methanesulfonamide is sourced from PubChem (CID 44568350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).