3-chloro-N-[5-[(dimethylamino)methyl]-2-methoxyphenyl]propane-1-sulfonamide

C13H21ClN2O3S — CID 60959328

IUPAC3-chloro-N-[5-[(dimethylamino)methyl]-2-methoxyphenyl]propane-1-sulfonamide
SMILESCOc1ccc(CN(C)C)cc1NS(=O)(=O)CCCCl
InChIInChI=1S/C13H21ClN2O3S/c1-16(2)10-11-5-6-13(19-3)12(9-11)15-20(17,18)8-4-7-14/h5-6,9,15H,4,7-8,10H2,1-3H3
InChIKeyJYWJGYMAXYPARP-UHFFFAOYSA-N
MW320.84 g/mol
LogP2.13
Rot. Bonds8

About 3-chloro-N-[5-[(dimethylamino)methyl]-2-methoxyphenyl]propane-1-sulfonamide

3-chloro-N-[5-[(dimethylamino)methyl]-2-methoxyphenyl]propane-1-sulfonamide (PubChem CID 60959328) has the molecular formula C13H21ClN2O3S and a molecular weight of 320.84 g/mol. Its IUPAC name is 3-chloro-N-[5-[(dimethylamino)methyl]-2-methoxyphenyl]propane-1-sulfonamide.

Molecular Properties

Compound Name3-chloro-N-[5-[(dimethylamino)methyl]-2-methoxyphenyl]propane-1-sulfonamide
PubChem CID60959328
Molecular FormulaC13H21ClN2O3S
Molecular Weight320.84 g/mol
Exact Mass320.10
IUPAC Name3-chloro-N-[5-[(dimethylamino)methyl]-2-methoxyphenyl]propane-1-sulfonamide
SMILESCOc1ccc(CN(C)C)cc1NS(=O)(=O)CCCCl
InChIInChI=1S/C13H21ClN2O3S/c1-16(2)10-11-5-6-13(19-3)12(9-11)15-20(17,18)8-4-7-14/h5-6,9,15H,4,7-8,10H2,1-3H3
InChIKeyJYWJGYMAXYPARP-UHFFFAOYSA-N
XLogP2.13
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.84
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-N-(2-methoxyphenyl)propane-1-sulfonamide
CID 43653977
4-chloro-N-[3-[(dimethylamino)methyl]phenyl]butane-1-sulfonamide
CID 116815596
N-[5-[(dimethylamino)methyl]-2-methoxyphenyl]-1H-pyrazole-4-sulfonamide
CID 61276279
N-[4-[(dimethylamino)methyl]-2-methoxyphenyl]-2-methoxypropane-1-sulfonamide
CID 154765905
5-[(dimethylamino)methyl]-2-methoxy-N-propan-2-ylaniline
CID 43686566
4-chloro-N-(3,4-dimethoxyphenyl)butane-1-sulfonamide
CID 116814830
3-(butylsulfonylamino)-4-methoxybenzenesulfonyl chloride
CID 43322394
5-[(dimethylamino)methyl]-N-(2,2-dimethylpropyl)-2-methoxyaniline
CID 61324530
1-chloro-N-(2,5-dimethoxyphenyl)methanesulfonamide
CID 63665098
N-(2,5-dimethoxyphenyl)propane-1-sulfonamide
CID 60640726
N-(5-chloro-2-methoxyphenyl)-3-(propylamino)propane-1-sulfonamide
CID 106059590
5-[(dimethylamino)methyl]-2-methoxy-N-(pyrazin-2-ylmethyl)aniline
CID 62761096

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[5-[(dimethylamino)methyl]-2-methoxyphenyl]propane-1-sulfonamide?
The IUPAC name of 3-chloro-N-[5-[(dimethylamino)methyl]-2-methoxyphenyl]propane-1-sulfonamide (CID 60959328) is 3-chloro-N-[5-[(dimethylamino)methyl]-2-methoxyphenyl]propane-1-sulfonamide.
What is the SMILES notation for 3-chloro-N-[5-[(dimethylamino)methyl]-2-methoxyphenyl]propane-1-sulfonamide?
The canonical SMILES for 3-chloro-N-[5-[(dimethylamino)methyl]-2-methoxyphenyl]propane-1-sulfonamide is COc1ccc(CN(C)C)cc1NS(=O)(=O)CCCCl.
What is the InChIKey of 3-chloro-N-[5-[(dimethylamino)methyl]-2-methoxyphenyl]propane-1-sulfonamide?
The InChIKey is JYWJGYMAXYPARP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21ClN2O3S/c1-16(2)10-11-5-6-13(19-3)12(9-11)15-20(17,18)8-4-7-14/h5-6,9,15H,4,7-8,10H2,1-3H3.
What are the key properties of 3-chloro-N-[5-[(dimethylamino)methyl]-2-methoxyphenyl]propane-1-sulfonamide?
3-chloro-N-[5-[(dimethylamino)methyl]-2-methoxyphenyl]propane-1-sulfonamide has a molecular weight of 320.84 g/mol, XLogP of 2.13, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[5-[(dimethylamino)methyl]-2-methoxyphenyl]propane-1-sulfonamide is sourced from PubChem (CID 60959328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).