1-[2-(aminomethyl)phenyl]-N-(1,1-dioxothiolan-3-yl)-N-methylmethanesulfonamide

C13H20N2O4S2 — CID 43648691

IUPAC1-[2-(aminomethyl)phenyl]-N-(1,1-dioxothiolan-3-yl)-N-methylmethanesulfonamide
SMILESCN(C1CCS(=O)(=O)C1)S(=O)(=O)Cc1ccccc1CN
InChIInChI=1S/C13H20N2O4S2/c1-15(13-6-7-20(16,17)10-13)21(18,19)9-12-5-3-2-4-11(12)8-14/h2-5,13H,6-10,14H2,1H3
InChIKeyBZGSERHGDRQUDE-UHFFFAOYSA-N
MW332.45 g/mol
LogP0.09
Rot. Bonds5

About 1-[2-(aminomethyl)phenyl]-N-(1,1-dioxothiolan-3-yl)-N-methylmethanesulfonamide

1-[2-(aminomethyl)phenyl]-N-(1,1-dioxothiolan-3-yl)-N-methylmethanesulfonamide (PubChem CID 43648691) has the molecular formula C13H20N2O4S2 and a molecular weight of 332.45 g/mol. Its IUPAC name is 1-[2-(aminomethyl)phenyl]-N-(1,1-dioxothiolan-3-yl)-N-methylmethanesulfonamide.

Molecular Properties

Compound Name1-[2-(aminomethyl)phenyl]-N-(1,1-dioxothiolan-3-yl)-N-methylmethanesulfonamide
PubChem CID43648691
Molecular FormulaC13H20N2O4S2
Molecular Weight332.45 g/mol
Exact Mass332.09
IUPAC Name1-[2-(aminomethyl)phenyl]-N-(1,1-dioxothiolan-3-yl)-N-methylmethanesulfonamide
SMILESCN(C1CCS(=O)(=O)C1)S(=O)(=O)Cc1ccccc1CN
InChIInChI=1S/C13H20N2O4S2/c1-15(13-6-7-20(16,17)10-13)21(18,19)9-12-5-3-2-4-11(12)8-14/h2-5,13H,6-10,14H2,1H3
InChIKeyBZGSERHGDRQUDE-UHFFFAOYSA-N
XLogP0.09
TPSA97.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.45
LogP ≤ 50.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[3-(aminomethyl)-2-fluorophenyl]methyl]-N-methyl-1,1-dioxothiolan-3-amine
CID 107113173
1-[2-(aminomethyl)phenyl]-N-methyl-N-(3-methylcyclohexyl)methanesulfonamide
CID 61446862
1-[2-(aminomethyl)phenyl]-N-(cyclopropylmethyl)-N-methylmethanesulfonamide
CID 54884458
N-[2-(2-aminoethyl)phenyl]-N-methyl-1,1-dioxothiolan-3-amine
CID 63783247
N-[2-(aminomethyl)phenyl]-2-[(1,1-dioxothiolan-3-yl)-methylamino]acetamide
CID 43648575
N-[(3-amino-2-fluorophenyl)methyl]-N-methyl-1,1-dioxothiolan-3-amine
CID 107347272
4-(aminomethyl)-3-chloro-N-(1,1-dioxothiolan-3-yl)-N-methylpyridin-2-amine
CID 107055209
N-cyclopropyl-N-methyl-1-(2-methylphenyl)methanesulfonamide
CID 110726778
2-N-(1,1-dioxothiolan-3-yl)-3-(2-fluorophenyl)-2-N,2-dimethylpropane-1,2-diamine
CID 114831150
N-cyclopropyl-N-(1,1-dioxothiolan-3-yl)benzenesulfonamide
CID 47130910
N-[[4-(aminomethyl)-5-methylfuran-2-yl]methyl]-N-methyl-1,1-dioxothiolan-3-amine
CID 55073902
1-[2-(aminomethyl)phenyl]-N-methyl-N-(oxolan-2-ylmethyl)methanesulfonamide
CID 61435991

Frequently Asked Questions

What is the IUPAC name of 1-[2-(aminomethyl)phenyl]-N-(1,1-dioxothiolan-3-yl)-N-methylmethanesulfonamide?
The IUPAC name of 1-[2-(aminomethyl)phenyl]-N-(1,1-dioxothiolan-3-yl)-N-methylmethanesulfonamide (CID 43648691) is 1-[2-(aminomethyl)phenyl]-N-(1,1-dioxothiolan-3-yl)-N-methylmethanesulfonamide.
What is the SMILES notation for 1-[2-(aminomethyl)phenyl]-N-(1,1-dioxothiolan-3-yl)-N-methylmethanesulfonamide?
The canonical SMILES for 1-[2-(aminomethyl)phenyl]-N-(1,1-dioxothiolan-3-yl)-N-methylmethanesulfonamide is CN(C1CCS(=O)(=O)C1)S(=O)(=O)Cc1ccccc1CN.
What is the InChIKey of 1-[2-(aminomethyl)phenyl]-N-(1,1-dioxothiolan-3-yl)-N-methylmethanesulfonamide?
The InChIKey is BZGSERHGDRQUDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4S2/c1-15(13-6-7-20(16,17)10-13)21(18,19)9-12-5-3-2-4-11(12)8-14/h2-5,13H,6-10,14H2,1H3.
What are the key properties of 1-[2-(aminomethyl)phenyl]-N-(1,1-dioxothiolan-3-yl)-N-methylmethanesulfonamide?
1-[2-(aminomethyl)phenyl]-N-(1,1-dioxothiolan-3-yl)-N-methylmethanesulfonamide has a molecular weight of 332.45 g/mol, XLogP of 0.09, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(aminomethyl)phenyl]-N-(1,1-dioxothiolan-3-yl)-N-methylmethanesulfonamide is sourced from PubChem (CID 43648691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).