N-(5-chloro-2-methoxyphenyl)-3-(propylamino)propane-1-sulfonamide

C13H21ClN2O3S — CID 106059590

IUPACN-(5-chloro-2-methoxyphenyl)-3-(propylamino)propane-1-sulfonamide
SMILESCCCNCCCS(=O)(=O)Nc1cc(Cl)ccc1OC
InChIInChI=1S/C13H21ClN2O3S/c1-3-7-15-8-4-9-20(17,18)16-12-10-11(14)5-6-13(12)19-2/h5-6,10,15-16H,3-4,7-9H2,1-2H3
InChIKeyBLLJLANSEDCDTB-UHFFFAOYSA-N
MW320.84 g/mol
LogP2.48
Rot. Bonds9

About N-(5-chloro-2-methoxyphenyl)-3-(propylamino)propane-1-sulfonamide

N-(5-chloro-2-methoxyphenyl)-3-(propylamino)propane-1-sulfonamide (PubChem CID 106059590) has the molecular formula C13H21ClN2O3S and a molecular weight of 320.84 g/mol. Its IUPAC name is N-(5-chloro-2-methoxyphenyl)-3-(propylamino)propane-1-sulfonamide.

Molecular Properties

Compound NameN-(5-chloro-2-methoxyphenyl)-3-(propylamino)propane-1-sulfonamide
PubChem CID106059590
Molecular FormulaC13H21ClN2O3S
Molecular Weight320.84 g/mol
Exact Mass320.10
IUPAC NameN-(5-chloro-2-methoxyphenyl)-3-(propylamino)propane-1-sulfonamide
SMILESCCCNCCCS(=O)(=O)Nc1cc(Cl)ccc1OC
InChIInChI=1S/C13H21ClN2O3S/c1-3-7-15-8-4-9-20(17,18)16-12-10-11(14)5-6-13(12)19-2/h5-6,10,15-16H,3-4,7-9H2,1-2H3
InChIKeyBLLJLANSEDCDTB-UHFFFAOYSA-N
XLogP2.48
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.84
LogP ≤ 52.48
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

N-(5-chloro-2-methoxyphenyl)-4-(propylamino)butane-1-sulfonamide
CID 106059622
N-(2-methoxy-5-methylphenyl)-4-(propylamino)butane-1-sulfonamide
CID 106059710
N-(2-chlorophenyl)-3-(propylamino)propane-1-sulfonamide
CID 114141241
3-(butylsulfonylamino)-4-methoxybenzenesulfonyl chloride
CID 43322394
N-(5-chloro-2-methylphenyl)butane-1-sulfonamide
CID 6466028
N-(4-methoxy-3-methylphenyl)-4-(propylamino)butane-1-sulfonamide
CID 106053295
N-(5-chloro-2-methoxyphenyl)sulfamoyl chloride
CID 84760623
N-(3-bromo-4-methoxyphenyl)-4-(propylamino)butane-1-sulfonamide
CID 106067034
N-(2,5-dimethoxyphenyl)propane-1-sulfonamide
CID 60640726
methyl 4-[(5-chloro-2-ethoxyphenyl)sulfamoyl]butanoate
CID 61460341
5-chloro-2-methoxy-N-[2-(propylamino)ethyl]benzenesulfonamide
CID 120716555
N-(2,4-dimethoxyphenyl)-3-(ethylamino)propane-1-sulfonamide
CID 106047695

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-methoxyphenyl)-3-(propylamino)propane-1-sulfonamide?
The IUPAC name of N-(5-chloro-2-methoxyphenyl)-3-(propylamino)propane-1-sulfonamide (CID 106059590) is N-(5-chloro-2-methoxyphenyl)-3-(propylamino)propane-1-sulfonamide.
What is the SMILES notation for N-(5-chloro-2-methoxyphenyl)-3-(propylamino)propane-1-sulfonamide?
The canonical SMILES for N-(5-chloro-2-methoxyphenyl)-3-(propylamino)propane-1-sulfonamide is CCCNCCCS(=O)(=O)Nc1cc(Cl)ccc1OC.
What is the InChIKey of N-(5-chloro-2-methoxyphenyl)-3-(propylamino)propane-1-sulfonamide?
The InChIKey is BLLJLANSEDCDTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21ClN2O3S/c1-3-7-15-8-4-9-20(17,18)16-12-10-11(14)5-6-13(12)19-2/h5-6,10,15-16H,3-4,7-9H2,1-2H3.
What are the key properties of N-(5-chloro-2-methoxyphenyl)-3-(propylamino)propane-1-sulfonamide?
N-(5-chloro-2-methoxyphenyl)-3-(propylamino)propane-1-sulfonamide has a molecular weight of 320.84 g/mol, XLogP of 2.48, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-methoxyphenyl)-3-(propylamino)propane-1-sulfonamide is sourced from PubChem (CID 106059590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).