N-[3-(methylaminomethyl)-4-(4-methylsulfanylphenyl)sulfanylphenyl]methanesulfonamide

C16H20N2O2S3 — CID 44568349

IUPACN-[3-(methylaminomethyl)-4-(4-methylsulfanylphenyl)sulfanylphenyl]methanesulfonamide
SMILESCNCc1cc(NS(C)(=O)=O)ccc1Sc1ccc(SC)cc1
InChIInChI=1S/C16H20N2O2S3/c1-17-11-12-10-13(18-23(3,19)20)4-9-16(12)22-15-7-5-14(21-2)6-8-15/h4-10,17-18H,11H2,1-3H3
InChIKeyVUQUGOYPDVYZTL-UHFFFAOYSA-N
MW368.55 g/mol
LogP3.65
Rot. Bonds7

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

N-[3-(methylaminomethyl)-4-(4-methylsulfanylphenyl)sulfanylphenyl]methanesulfonamide (PubChem CID 44568349) has the molecular formula C16H20N2O2S3 and a molecular weight of 368.55 g/mol. Its IUPAC name is N-[3-(methylaminomethyl)-4-(4-methylsulfanylphenyl)sulfanylphenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-(methylaminomethyl)-4-(4-methylsulfanylphenyl)sulfanylphenyl]methanesulfonamide
PubChem CID44568349
Molecular FormulaC16H20N2O2S3
Molecular Weight368.55 g/mol
Exact Mass368.07
IUPAC NameN-[3-(methylaminomethyl)-4-(4-methylsulfanylphenyl)sulfanylphenyl]methanesulfonamide
SMILESCNCc1cc(NS(C)(=O)=O)ccc1Sc1ccc(SC)cc1
InChIInChI=1S/C16H20N2O2S3/c1-17-11-12-10-13(18-23(3,19)20)4-9-16(12)22-15-7-5-14(21-2)6-8-15/h4-10,17-18H,11H2,1-3H3
InChIKeyVUQUGOYPDVYZTL-UHFFFAOYSA-N
XLogP3.65
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.55
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-(methylaminomethyl)-4-(4-methylsulfanylphenyl)sulfanylphenyl]methanesulfonamide?
The IUPAC name of N-[3-(methylaminomethyl)-4-(4-methylsulfanylphenyl)sulfanylphenyl]methanesulfonamide (CID 44568349) is N-[3-(methylaminomethyl)-4-(4-methylsulfanylphenyl)sulfanylphenyl]methanesulfonamide.
What is the SMILES notation for N-[3-(methylaminomethyl)-4-(4-methylsulfanylphenyl)sulfanylphenyl]methanesulfonamide?
The canonical SMILES for N-[3-(methylaminomethyl)-4-(4-methylsulfanylphenyl)sulfanylphenyl]methanesulfonamide is CNCc1cc(NS(C)(=O)=O)ccc1Sc1ccc(SC)cc1.
What is the InChIKey of N-[3-(methylaminomethyl)-4-(4-methylsulfanylphenyl)sulfanylphenyl]methanesulfonamide?
The InChIKey is VUQUGOYPDVYZTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2S3/c1-17-11-12-10-13(18-23(3,19)20)4-9-16(12)22-15-7-5-14(21-2)6-8-15/h4-10,17-18H,11H2,1-3H3.
What are the key properties of N-[3-(methylaminomethyl)-4-(4-methylsulfanylphenyl)sulfanylphenyl]methanesulfonamide?
N-[3-(methylaminomethyl)-4-(4-methylsulfanylphenyl)sulfanylphenyl]methanesulfonamide has a molecular weight of 368.55 g/mol, XLogP of 3.65, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(methylaminomethyl)-4-(4-methylsulfanylphenyl)sulfanylphenyl]methanesulfonamide is sourced from PubChem (CID 44568349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).