N-methyl-2-[(4-propoxyphenyl)methylamino]ethanesulfonamide

C13H22N2O3S — CID 102675093

IUPACN-methyl-2-[(4-propoxyphenyl)methylamino]ethanesulfonamide
SMILESCCCOc1ccc(CNCCS(=O)(=O)NC)cc1
InChIInChI=1S/C13H22N2O3S/c1-3-9-18-13-6-4-12(5-7-13)11-15-8-10-19(16,17)14-2/h4-7,14-15H,3,8-11H2,1-2H3
InChIKeyQRBWYTZPFAZQHR-UHFFFAOYSA-N
MW286.40 g/mol
LogP1.11
Rot. Bonds9

About N-methyl-2-[(4-propoxyphenyl)methylamino]ethanesulfonamide

N-methyl-2-[(4-propoxyphenyl)methylamino]ethanesulfonamide (PubChem CID 102675093) has the molecular formula C13H22N2O3S and a molecular weight of 286.40 g/mol. Its IUPAC name is N-methyl-2-[(4-propoxyphenyl)methylamino]ethanesulfonamide.

Molecular Properties

Compound NameN-methyl-2-[(4-propoxyphenyl)methylamino]ethanesulfonamide
PubChem CID102675093
Molecular FormulaC13H22N2O3S
Molecular Weight286.40 g/mol
Exact Mass286.14
IUPAC NameN-methyl-2-[(4-propoxyphenyl)methylamino]ethanesulfonamide
SMILESCCCOc1ccc(CNCCS(=O)(=O)NC)cc1
InChIInChI=1S/C13H22N2O3S/c1-3-9-18-13-6-4-12(5-7-13)11-15-8-10-19(16,17)14-2/h4-7,14-15H,3,8-11H2,1-2H3
InChIKeyQRBWYTZPFAZQHR-UHFFFAOYSA-N
XLogP1.11
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2,2-difluoroethoxy)-N-[(4-propoxyphenyl)methyl]ethanamine
CID 103081275
2-[4-(propylaminomethyl)phenoxy]ethanol
CID 17213252
N-[(4-butoxyphenyl)methyl]ethanesulfonamide
CID 110781180
2-methyl-N-[(4-propoxyphenyl)methyl]propan-1-amine
CID 28610770
N-[(4-hexoxyphenyl)methyl]hexan-1-amine
CID 54807832
N-[[4-(3,3,3-trifluoropropoxy)phenyl]methyl]propan-1-amine
CID 64553735
2-methoxy-N-[[4-(3-methylsulfonylpropoxy)phenyl]methyl]ethanamine
CID 63190551
N'-[(4-pentoxyphenyl)methyl]ethane-1,2-diamine
CID 60887585
(4-propoxyphenyl)methylhydrazine
CID 53401453
N-(2-methylsulfonylethyl)-4-propoxyaniline
CID 62327463
2,2-dimethyl-N-[(4-propoxyphenyl)methyl]butan-1-amine
CID 113242961
2-[(3-fluoro-4-hydroxyphenyl)methylamino]-N-methylethanesulfonamide
CID 106333461

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-[(4-propoxyphenyl)methylamino]ethanesulfonamide?
The IUPAC name of N-methyl-2-[(4-propoxyphenyl)methylamino]ethanesulfonamide (CID 102675093) is N-methyl-2-[(4-propoxyphenyl)methylamino]ethanesulfonamide.
What is the SMILES notation for N-methyl-2-[(4-propoxyphenyl)methylamino]ethanesulfonamide?
The canonical SMILES for N-methyl-2-[(4-propoxyphenyl)methylamino]ethanesulfonamide is CCCOc1ccc(CNCCS(=O)(=O)NC)cc1.
What is the InChIKey of N-methyl-2-[(4-propoxyphenyl)methylamino]ethanesulfonamide?
The InChIKey is QRBWYTZPFAZQHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O3S/c1-3-9-18-13-6-4-12(5-7-13)11-15-8-10-19(16,17)14-2/h4-7,14-15H,3,8-11H2,1-2H3.
What are the key properties of N-methyl-2-[(4-propoxyphenyl)methylamino]ethanesulfonamide?
N-methyl-2-[(4-propoxyphenyl)methylamino]ethanesulfonamide has a molecular weight of 286.40 g/mol, XLogP of 1.11, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-[(4-propoxyphenyl)methylamino]ethanesulfonamide is sourced from PubChem (CID 102675093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).