N-(3-chloro-4-methoxybutyl)-4-methoxybenzenesulfonamide

C12H18ClNO4S — CID 106245506

IUPACN-(3-chloro-4-methoxybutyl)-4-methoxybenzenesulfonamide
SMILESCOCC(Cl)CCNS(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C12H18ClNO4S/c1-17-9-10(13)7-8-14-19(15,16)12-5-3-11(18-2)4-6-12/h3-6,10,14H,7-9H2,1-2H3
InChIKeyMNIDLBQUXLDPJP-UHFFFAOYSA-N
MW307.80 g/mol
LogP1.62
Rot. Bonds8

About N-(3-chloro-4-methoxybutyl)-4-methoxybenzenesulfonamide

N-(3-chloro-4-methoxybutyl)-4-methoxybenzenesulfonamide (PubChem CID 106245506) has the molecular formula C12H18ClNO4S and a molecular weight of 307.80 g/mol. Its IUPAC name is N-(3-chloro-4-methoxybutyl)-4-methoxybenzenesulfonamide.

Molecular Properties

Compound NameN-(3-chloro-4-methoxybutyl)-4-methoxybenzenesulfonamide
PubChem CID106245506
Molecular FormulaC12H18ClNO4S
Molecular Weight307.80 g/mol
Exact Mass307.06
IUPAC NameN-(3-chloro-4-methoxybutyl)-4-methoxybenzenesulfonamide
SMILESCOCC(Cl)CCNS(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C12H18ClNO4S/c1-17-9-10(13)7-8-14-19(15,16)12-5-3-11(18-2)4-6-12/h3-6,10,14H,7-9H2,1-2H3
InChIKeyMNIDLBQUXLDPJP-UHFFFAOYSA-N
XLogP1.62
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.80
LogP ≤ 51.62
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

4-methoxy-N-[3-[(4-methoxyphenyl)sulfonylamino]propyl]benzenesulfonamide
CID 2164945
4-methoxy-N-[3-[(4-methoxyphenyl)sulfonylamino]pentyl]benzenesulfonamide
CID 3409975
N-(3-aminobutyl)-4-(4-methoxyphenoxy)benzenesulfonamide
CID 119972545
4-methoxy-N-[2-(2-methoxyethylamino)ethyl]benzenesulfonamide;hydrochloride
CID 120717595
N-(2-hydroxyethyl)-4-methoxybenzenesulfonamide
CID 2055080
N-(3-chloro-4-methoxybutyl)-5-fluoropyridine-3-sulfonamide
CID 106245517
4-methoxy-N-[2-(propan-2-ylamino)ethyl]benzenesulfonamide
CID 62663524
2-ethyl-4-[(4-methoxyphenyl)sulfonylamino]butanoic acid
CID 138045011
N-(3-chloro-4-methoxybutyl)-2,5-dimethylbenzenesulfonamide
CID 106245434
N-(2-chloro-2-phenylethyl)-4-methoxybenzenesulfonamide
CID 45101977
N-(3-chloro-4-methoxybutyl)-1H-pyrazole-5-sulfonamide
CID 106245564
2,5-dichloro-N-(3-chloro-4-methoxybutyl)benzenesulfonamide
CID 114163434

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methoxybutyl)-4-methoxybenzenesulfonamide?
The IUPAC name of N-(3-chloro-4-methoxybutyl)-4-methoxybenzenesulfonamide (CID 106245506) is N-(3-chloro-4-methoxybutyl)-4-methoxybenzenesulfonamide.
What is the SMILES notation for N-(3-chloro-4-methoxybutyl)-4-methoxybenzenesulfonamide?
The canonical SMILES for N-(3-chloro-4-methoxybutyl)-4-methoxybenzenesulfonamide is COCC(Cl)CCNS(=O)(=O)c1ccc(OC)cc1.
What is the InChIKey of N-(3-chloro-4-methoxybutyl)-4-methoxybenzenesulfonamide?
The InChIKey is MNIDLBQUXLDPJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClNO4S/c1-17-9-10(13)7-8-14-19(15,16)12-5-3-11(18-2)4-6-12/h3-6,10,14H,7-9H2,1-2H3.
What are the key properties of N-(3-chloro-4-methoxybutyl)-4-methoxybenzenesulfonamide?
N-(3-chloro-4-methoxybutyl)-4-methoxybenzenesulfonamide has a molecular weight of 307.80 g/mol, XLogP of 1.62, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methoxybutyl)-4-methoxybenzenesulfonamide is sourced from PubChem (CID 106245506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).