N-[2-[(2-chloro-3,4-dimethoxyphenyl)methylamino]ethyl]methanesulfonamide

C12H19ClN2O4S — CID 63627447

IUPACN-[2-[(2-chloro-3,4-dimethoxyphenyl)methylamino]ethyl]methanesulfonamide
SMILESCOc1ccc(CNCCNS(C)(=O)=O)c(Cl)c1OC
InChIInChI=1S/C12H19ClN2O4S/c1-18-10-5-4-9(11(13)12(10)19-2)8-14-6-7-15-20(3,16)17/h4-5,14-15H,6-8H2,1-3H3
InChIKeySWNNRBKLHCKGIE-UHFFFAOYSA-N
MW322.81 g/mol
LogP1.00
Rot. Bonds8

About N-[2-[(2-chloro-3,4-dimethoxyphenyl)methylamino]ethyl]methanesulfonamide

N-[2-[(2-chloro-3,4-dimethoxyphenyl)methylamino]ethyl]methanesulfonamide (PubChem CID 63627447) has the molecular formula C12H19ClN2O4S and a molecular weight of 322.81 g/mol. Its IUPAC name is N-[2-[(2-chloro-3,4-dimethoxyphenyl)methylamino]ethyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-[(2-chloro-3,4-dimethoxyphenyl)methylamino]ethyl]methanesulfonamide
PubChem CID63627447
Molecular FormulaC12H19ClN2O4S
Molecular Weight322.81 g/mol
Exact Mass322.08
IUPAC NameN-[2-[(2-chloro-3,4-dimethoxyphenyl)methylamino]ethyl]methanesulfonamide
SMILESCOc1ccc(CNCCNS(C)(=O)=O)c(Cl)c1OC
InChIInChI=1S/C12H19ClN2O4S/c1-18-10-5-4-9(11(13)12(10)19-2)8-14-6-7-15-20(3,16)17/h4-5,14-15H,6-8H2,1-3H3
InChIKeySWNNRBKLHCKGIE-UHFFFAOYSA-N
XLogP1.00
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.81
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[(2,3-dimethoxyphenyl)methylamino]ethyl]methanesulfonamide
CID 28732222
N-[(2-chloro-3,4-dimethoxyphenyl)methyl]-N',N'-di(propan-2-yl)ethane-1,2-diamine
CID 119126501
N-[(2-chloro-3,4-dimethoxyphenyl)methyl]-3,3,3-trifluoropropan-1-amine
CID 63625363
2-[(2-chloro-3,4-dimethoxyphenyl)methylamino]ethyl carbamate
CID 83210615
tert-butyl N-[2-[(2-chloro-3,4-dimethoxyphenyl)methylamino]ethyl]carbamate
CID 103740129
1-(2-chloro-3,4-dimethoxyphenyl)-N-methylmethanamine
CID 63626727
N-[(2-chloro-3,4-dimethoxyphenyl)methyl]-2,2-dimethylpropan-1-amine
CID 63626938
N-[(2-chloro-3,4-dimethoxyphenyl)methyl]-3-methylsulfanylbutan-1-amine
CID 115617490
4-[[(2-chloro-3,4-dimethoxyphenyl)methylamino]methyl]-N,N-dimethylbenzenesulfonamide
CID 119125249
1-(2-chloro-3,4-dimethoxyphenyl)-N-ethoxymethanamine
CID 82710373
N-[2-[(2-chloro-4-methylphenyl)methylamino]ethyl]methanesulfonamide
CID 106862330
N'-[(2,3,4-trimethoxyphenyl)methyl]-N-[2-[(2,3,4-trimethoxyphenyl)methylamino]ethyl]ethane-1,2-diamine;trihydrochloride
CID 139593123

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2-chloro-3,4-dimethoxyphenyl)methylamino]ethyl]methanesulfonamide?
The IUPAC name of N-[2-[(2-chloro-3,4-dimethoxyphenyl)methylamino]ethyl]methanesulfonamide (CID 63627447) is N-[2-[(2-chloro-3,4-dimethoxyphenyl)methylamino]ethyl]methanesulfonamide.
What is the SMILES notation for N-[2-[(2-chloro-3,4-dimethoxyphenyl)methylamino]ethyl]methanesulfonamide?
The canonical SMILES for N-[2-[(2-chloro-3,4-dimethoxyphenyl)methylamino]ethyl]methanesulfonamide is COc1ccc(CNCCNS(C)(=O)=O)c(Cl)c1OC.
What is the InChIKey of N-[2-[(2-chloro-3,4-dimethoxyphenyl)methylamino]ethyl]methanesulfonamide?
The InChIKey is SWNNRBKLHCKGIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19ClN2O4S/c1-18-10-5-4-9(11(13)12(10)19-2)8-14-6-7-15-20(3,16)17/h4-5,14-15H,6-8H2,1-3H3.
What are the key properties of N-[2-[(2-chloro-3,4-dimethoxyphenyl)methylamino]ethyl]methanesulfonamide?
N-[2-[(2-chloro-3,4-dimethoxyphenyl)methylamino]ethyl]methanesulfonamide has a molecular weight of 322.81 g/mol, XLogP of 1.00, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2-chloro-3,4-dimethoxyphenyl)methylamino]ethyl]methanesulfonamide is sourced from PubChem (CID 63627447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).