N-benzyl-1-[benzyl(methyl)amino]sulfanyl-N-methylmethanesulfonamide

C17H22N2O2S2 — CID 139397005

IUPACN-benzyl-1-[benzyl(methyl)amino]sulfanyl-N-methylmethanesulfonamide
SMILESCN(Cc1ccccc1)SCS(=O)(=O)N(C)Cc1ccccc1
InChIInChI=1S/C17H22N2O2S2/c1-18(13-16-9-5-3-6-10-16)22-15-23(20,21)19(2)14-17-11-7-4-8-12-17/h3-12H,13-15H2,1-2H3
InChIKeyGBGVHKNLPPBACQ-UHFFFAOYSA-N
MW350.51 g/mol
LogP3.19
Rot. Bonds8

About N-benzyl-1-[benzyl(methyl)amino]sulfanyl-N-methylmethanesulfonamide

N-benzyl-1-[benzyl(methyl)amino]sulfanyl-N-methylmethanesulfonamide (PubChem CID 139397005) has the molecular formula C17H22N2O2S2 and a molecular weight of 350.51 g/mol. Its IUPAC name is N-benzyl-1-[benzyl(methyl)amino]sulfanyl-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-benzyl-1-[benzyl(methyl)amino]sulfanyl-N-methylmethanesulfonamide
PubChem CID139397005
Molecular FormulaC17H22N2O2S2
Molecular Weight350.51 g/mol
Exact Mass350.11
IUPAC NameN-benzyl-1-[benzyl(methyl)amino]sulfanyl-N-methylmethanesulfonamide
SMILESCN(Cc1ccccc1)SCS(=O)(=O)N(C)Cc1ccccc1
InChIInChI=1S/C17H22N2O2S2/c1-18(13-16-9-5-3-6-10-16)22-15-23(20,21)19(2)14-17-11-7-4-8-12-17/h3-12H,13-15H2,1-2H3
InChIKeyGBGVHKNLPPBACQ-UHFFFAOYSA-N
XLogP3.19
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.51
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(3-aminophenyl)-N-benzyl-N-methylmethanesulfonamide
CID 43256235
N-methyl-N-(methylsulfonimidoyl)-1-phenylmethanamine
CID 148954390
3-[benzyl(methyl)sulfamoyl]-2-methylpropanoic acid
CID 18522094
N-benzyl-N-methyl-1-methylsulfanylethanesulfonamide
CID 129166946
N-benzyl-1-(3,4-dichlorophenyl)-N-methylmethanesulfonamide
CID 55531353
N-benzyl-1-(2-cyanophenyl)-N-methylmethanesulfonamide
CID 29299050
N-benzyl-3-[benzyl(methyl)sulfamoyl]propanamide
CID 110674320
N-benzyl-3-(ethenylideneamino)-N-methylpropane-1-sulfonamide
CID 144745149
N-methyl-1-phenyl-N-(pyridin-3-ylmethyl)methanesulfonamide
CID 47121805
[methyl-[2-(methylamino)ethylsulfamoyl]amino]methylbenzene
CID 62659313
2-[benzyl-[benzyl(methyl)sulfamoyl]amino]acetic acid
CID 54326605
N-benzyl-1-[4-[(cyclopropylamino)methyl]phenyl]-N-methylmethanesulfonamide
CID 113241813

Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-[benzyl(methyl)amino]sulfanyl-N-methylmethanesulfonamide?
The IUPAC name of N-benzyl-1-[benzyl(methyl)amino]sulfanyl-N-methylmethanesulfonamide (CID 139397005) is N-benzyl-1-[benzyl(methyl)amino]sulfanyl-N-methylmethanesulfonamide.
What is the SMILES notation for N-benzyl-1-[benzyl(methyl)amino]sulfanyl-N-methylmethanesulfonamide?
The canonical SMILES for N-benzyl-1-[benzyl(methyl)amino]sulfanyl-N-methylmethanesulfonamide is CN(Cc1ccccc1)SCS(=O)(=O)N(C)Cc1ccccc1.
What is the InChIKey of N-benzyl-1-[benzyl(methyl)amino]sulfanyl-N-methylmethanesulfonamide?
The InChIKey is GBGVHKNLPPBACQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2S2/c1-18(13-16-9-5-3-6-10-16)22-15-23(20,21)19(2)14-17-11-7-4-8-12-17/h3-12H,13-15H2,1-2H3.
What are the key properties of N-benzyl-1-[benzyl(methyl)amino]sulfanyl-N-methylmethanesulfonamide?
N-benzyl-1-[benzyl(methyl)amino]sulfanyl-N-methylmethanesulfonamide has a molecular weight of 350.51 g/mol, XLogP of 3.19, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1-[benzyl(methyl)amino]sulfanyl-N-methylmethanesulfonamide is sourced from PubChem (CID 139397005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).