1-chloro-3-[[3-(ethylamino)propyl-methylsulfamoyl]amino]-2-methylbenzene

C13H22ClN3O2S — CID 106057400

IUPAC1-chloro-3-[[3-(ethylamino)propyl-methylsulfamoyl]amino]-2-methylbenzene
SMILESCCNCCCN(C)S(=O)(=O)Nc1cccc(Cl)c1C
InChIInChI=1S/C13H22ClN3O2S/c1-4-15-9-6-10-17(3)20(18,19)16-13-8-5-7-12(14)11(13)2/h5,7-8,15-16H,4,6,9-10H2,1-3H3
InChIKeyRYXKVQFQKAUMFO-UHFFFAOYSA-N
MW319.86 g/mol
LogP2.24
Rot. Bonds8

About 1-chloro-3-[[3-(ethylamino)propyl-methylsulfamoyl]amino]-2-methylbenzene

1-chloro-3-[[3-(ethylamino)propyl-methylsulfamoyl]amino]-2-methylbenzene (PubChem CID 106057400) has the molecular formula C13H22ClN3O2S and a molecular weight of 319.86 g/mol. Its IUPAC name is 1-chloro-3-[[3-(ethylamino)propyl-methylsulfamoyl]amino]-2-methylbenzene.

Molecular Properties

Compound Name1-chloro-3-[[3-(ethylamino)propyl-methylsulfamoyl]amino]-2-methylbenzene
PubChem CID106057400
Molecular FormulaC13H22ClN3O2S
Molecular Weight319.86 g/mol
Exact Mass319.11
IUPAC Name1-chloro-3-[[3-(ethylamino)propyl-methylsulfamoyl]amino]-2-methylbenzene
SMILESCCNCCCN(C)S(=O)(=O)Nc1cccc(Cl)c1C
InChIInChI=1S/C13H22ClN3O2S/c1-4-15-9-6-10-17(3)20(18,19)16-13-8-5-7-12(14)11(13)2/h5,7-8,15-16H,4,6,9-10H2,1-3H3
InChIKeyRYXKVQFQKAUMFO-UHFFFAOYSA-N
XLogP2.24
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.86
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-chloro-3-methyl-2-[[methyl-[3-(propylamino)propyl]sulfamoyl]amino]benzene
CID 106070684
2-[[3-(ethylamino)propyl-methylsulfamoyl]amino]-1-fluoro-3-methylbenzene
CID 106083766
1-[[3-(ethylamino)propyl-methylsulfamoyl]amino]-4-methoxy-2-methylbenzene
CID 106056051
N-(3-chloro-2-methylphenyl)methanesulfonamide
CID 669020
5-[[3-(ethylamino)propyl-methylsulfamoyl]amino]-2-methylpyridine
CID 106073291
2-chloro-1-methyl-4-[[methyl-[3-(propylamino)propyl]sulfamoyl]amino]benzene
CID 106039174
2,6-dimethyl-3-[[methyl-[3-(propylamino)propyl]sulfamoyl]amino]pyridine
CID 106071151
N-(3-chloro-2-methylphenyl)butane-1-sulfonamide
CID 22774000
2-[[3-aminopropyl(methyl)sulfamoyl]amino]-1,3-dichlorobenzene
CID 114141477
1,2,4-trichloro-5-[[methyl-[3-(methylamino)propyl]sulfamoyl]amino]benzene
CID 106057712
3-chloro-N-(3-ethylsulfonylpropyl)-2-methylaniline
CID 65094138
5-[[methyl-[3-(methylamino)propyl]sulfamoyl]amino]-1,2,3,4-tetrahydronaphthalene
CID 106057683

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-[[3-(ethylamino)propyl-methylsulfamoyl]amino]-2-methylbenzene?
The IUPAC name of 1-chloro-3-[[3-(ethylamino)propyl-methylsulfamoyl]amino]-2-methylbenzene (CID 106057400) is 1-chloro-3-[[3-(ethylamino)propyl-methylsulfamoyl]amino]-2-methylbenzene.
What is the SMILES notation for 1-chloro-3-[[3-(ethylamino)propyl-methylsulfamoyl]amino]-2-methylbenzene?
The canonical SMILES for 1-chloro-3-[[3-(ethylamino)propyl-methylsulfamoyl]amino]-2-methylbenzene is CCNCCCN(C)S(=O)(=O)Nc1cccc(Cl)c1C.
What is the InChIKey of 1-chloro-3-[[3-(ethylamino)propyl-methylsulfamoyl]amino]-2-methylbenzene?
The InChIKey is RYXKVQFQKAUMFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22ClN3O2S/c1-4-15-9-6-10-17(3)20(18,19)16-13-8-5-7-12(14)11(13)2/h5,7-8,15-16H,4,6,9-10H2,1-3H3.
What are the key properties of 1-chloro-3-[[3-(ethylamino)propyl-methylsulfamoyl]amino]-2-methylbenzene?
1-chloro-3-[[3-(ethylamino)propyl-methylsulfamoyl]amino]-2-methylbenzene has a molecular weight of 319.86 g/mol, XLogP of 2.24, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-[[3-(ethylamino)propyl-methylsulfamoyl]amino]-2-methylbenzene is sourced from PubChem (CID 106057400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).