3-amino-4-chloro-N-(2-methoxyethyl)-N-(3-methoxypropyl)benzenesulfonamide

C13H21ClN2O4S — CID 61126076

IUPAC3-amino-4-chloro-N-(2-methoxyethyl)-N-(3-methoxypropyl)benzenesulfonamide
SMILESCOCCCN(CCOC)S(=O)(=O)c1ccc(Cl)c(N)c1
InChIInChI=1S/C13H21ClN2O4S/c1-19-8-3-6-16(7-9-20-2)21(17,18)11-4-5-12(14)13(15)10-11/h4-5,10H,3,6-9,15H2,1-2H3
InChIKeyCGVYWJYANWQGRB-UHFFFAOYSA-N
MW336.84 g/mol
LogP1.60
Rot. Bonds9

About 3-amino-4-chloro-N-(2-methoxyethyl)-N-(3-methoxypropyl)benzenesulfonamide

3-amino-4-chloro-N-(2-methoxyethyl)-N-(3-methoxypropyl)benzenesulfonamide (PubChem CID 61126076) has the molecular formula C13H21ClN2O4S and a molecular weight of 336.84 g/mol. Its IUPAC name is 3-amino-4-chloro-N-(2-methoxyethyl)-N-(3-methoxypropyl)benzenesulfonamide.

Molecular Properties

Compound Name3-amino-4-chloro-N-(2-methoxyethyl)-N-(3-methoxypropyl)benzenesulfonamide
PubChem CID61126076
Molecular FormulaC13H21ClN2O4S
Molecular Weight336.84 g/mol
Exact Mass336.09
IUPAC Name3-amino-4-chloro-N-(2-methoxyethyl)-N-(3-methoxypropyl)benzenesulfonamide
SMILESCOCCCN(CCOC)S(=O)(=O)c1ccc(Cl)c(N)c1
InChIInChI=1S/C13H21ClN2O4S/c1-19-8-3-6-16(7-9-20-2)21(17,18)11-4-5-12(14)13(15)10-11/h4-5,10H,3,6-9,15H2,1-2H3
InChIKeyCGVYWJYANWQGRB-UHFFFAOYSA-N
XLogP1.60
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.84
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-amino-4-bromo-N,N-bis(2-methoxyethyl)benzenesulfonamide
CID 115328826
4-(bromomethyl)-N-(2-methoxyethyl)-N-(3-methoxypropyl)benzenesulfonamide
CID 65481019
2-amino-N-(2-methoxyethyl)-N-(3-methoxypropyl)benzenesulfonamide
CID 61125699
N-(3-aminopropyl)-N-(2-methoxyethyl)-3,4-dimethylbenzenesulfonamide
CID 63287373
N-[2-chloro-4-[2-methoxyethyl(propyl)sulfamoyl]phenyl]acetamide
CID 3684242
6-(aminomethyl)-N-(2-methoxyethyl)-N-(3-methoxypropyl)pyridine-3-sulfonamide
CID 114613324
2-amino-4-bromo-N-(2-methoxyethyl)-N-(3-methoxypropyl)benzenesulfonamide
CID 61126854
3-amino-4-chloro-N-(2-hydroxyethyl)-N-methylbenzenesulfonamide
CID 43345894
3-amino-4-chloro-N-[2-(dimethylamino)ethyl]-N-(2-methylpropyl)benzenesulfonamide
CID 61138875
3-cyano-N-(2-methoxyethyl)-N-(3-methoxypropyl)benzenesulfonamide
CID 61060489
4-amino-3-methoxy-N-(2-methoxyethyl)-N-(2-methylpropyl)benzenesulfonamide
CID 81441653
3-(aminomethyl)-4-fluoro-N,N-bis(2-methoxyethyl)benzenesulfonamide
CID 63288206

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-chloro-N-(2-methoxyethyl)-N-(3-methoxypropyl)benzenesulfonamide?
The IUPAC name of 3-amino-4-chloro-N-(2-methoxyethyl)-N-(3-methoxypropyl)benzenesulfonamide (CID 61126076) is 3-amino-4-chloro-N-(2-methoxyethyl)-N-(3-methoxypropyl)benzenesulfonamide.
What is the SMILES notation for 3-amino-4-chloro-N-(2-methoxyethyl)-N-(3-methoxypropyl)benzenesulfonamide?
The canonical SMILES for 3-amino-4-chloro-N-(2-methoxyethyl)-N-(3-methoxypropyl)benzenesulfonamide is COCCCN(CCOC)S(=O)(=O)c1ccc(Cl)c(N)c1.
What is the InChIKey of 3-amino-4-chloro-N-(2-methoxyethyl)-N-(3-methoxypropyl)benzenesulfonamide?
The InChIKey is CGVYWJYANWQGRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21ClN2O4S/c1-19-8-3-6-16(7-9-20-2)21(17,18)11-4-5-12(14)13(15)10-11/h4-5,10H,3,6-9,15H2,1-2H3.
What are the key properties of 3-amino-4-chloro-N-(2-methoxyethyl)-N-(3-methoxypropyl)benzenesulfonamide?
3-amino-4-chloro-N-(2-methoxyethyl)-N-(3-methoxypropyl)benzenesulfonamide has a molecular weight of 336.84 g/mol, XLogP of 1.60, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-chloro-N-(2-methoxyethyl)-N-(3-methoxypropyl)benzenesulfonamide is sourced from PubChem (CID 61126076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).