1-[2-[[butyl(methyl)sulfamoyl]amino]ethylsulfanyl]-4-chlorobenzene

C13H21ClN2O2S2 — CID 47171220

IUPAC1-[2-[[butyl(methyl)sulfamoyl]amino]ethylsulfanyl]-4-chlorobenzene
SMILESCCCCN(C)S(=O)(=O)NCCSc1ccc(Cl)cc1
InChIInChI=1S/C13H21ClN2O2S2/c1-3-4-10-16(2)20(17,18)15-9-11-19-13-7-5-12(14)6-8-13/h5-8,15H,3-4,9-11H2,1-2H3
InChIKeyXSTSIZMEOVVIJI-UHFFFAOYSA-N
MW336.91 g/mol
LogP3.00
Rot. Bonds9

About 1-[2-[[butyl(methyl)sulfamoyl]amino]ethylsulfanyl]-4-chlorobenzene

1-[2-[[butyl(methyl)sulfamoyl]amino]ethylsulfanyl]-4-chlorobenzene (PubChem CID 47171220) has the molecular formula C13H21ClN2O2S2 and a molecular weight of 336.91 g/mol. Its IUPAC name is 1-[2-[[butyl(methyl)sulfamoyl]amino]ethylsulfanyl]-4-chlorobenzene.

Molecular Properties

Compound Name1-[2-[[butyl(methyl)sulfamoyl]amino]ethylsulfanyl]-4-chlorobenzene
PubChem CID47171220
Molecular FormulaC13H21ClN2O2S2
Molecular Weight336.91 g/mol
Exact Mass336.07
IUPAC Name1-[2-[[butyl(methyl)sulfamoyl]amino]ethylsulfanyl]-4-chlorobenzene
SMILESCCCCN(C)S(=O)(=O)NCCSc1ccc(Cl)cc1
InChIInChI=1S/C13H21ClN2O2S2/c1-3-4-10-16(2)20(17,18)15-9-11-19-13-7-5-12(14)6-8-13/h5-8,15H,3-4,9-11H2,1-2H3
InChIKeyXSTSIZMEOVVIJI-UHFFFAOYSA-N
XLogP3.00
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.91
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(4-chlorophenyl)sulfanylethyl]hexan-1-amine
CID 60661954
N-[3-[[butyl(methyl)sulfamoyl]amino]propyl]methanesulfonamide
CID 51078399
N-[2-(4-chlorophenyl)sulfanylethyl]-2,6-difluorobenzenesulfonamide
CID 8801394
N-[2-(4-chlorophenoxy)ethyl-methylsulfamoyl]-N-methylbutan-1-amine
CID 52580356
3-[2-[[butyl(methyl)sulfamoyl]amino]ethyl]pyridine
CID 47171225
4-acetyl-N-[2-(4-chlorophenyl)sulfanylethyl]benzenesulfonamide
CID 8801384
3-amino-1-[[butyl(methyl)sulfamoyl]amino]butane
CID 63251281
4-[[butyl(methyl)sulfamoyl]amino]butanoic acid
CID 43361166
6-chloro-N-[2-(4-chlorophenyl)sulfanylethyl]pyridine-3-sulfonamide
CID 28533546
N'-[2-(4-chlorophenyl)sulfanylethyl]ethane-1,2-diamine
CID 2299864
1-chloro-4-[3-(4-chlorophenyl)sulfanylpropylsulfanyl]benzene
CID 12836424
4-chloro-N-[2-(3,5-difluoro-4-hydroxyphenyl)sulfanylethyl]benzenesulfonamide
CID 10339700

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[butyl(methyl)sulfamoyl]amino]ethylsulfanyl]-4-chlorobenzene?
The IUPAC name of 1-[2-[[butyl(methyl)sulfamoyl]amino]ethylsulfanyl]-4-chlorobenzene (CID 47171220) is 1-[2-[[butyl(methyl)sulfamoyl]amino]ethylsulfanyl]-4-chlorobenzene.
What is the SMILES notation for 1-[2-[[butyl(methyl)sulfamoyl]amino]ethylsulfanyl]-4-chlorobenzene?
The canonical SMILES for 1-[2-[[butyl(methyl)sulfamoyl]amino]ethylsulfanyl]-4-chlorobenzene is CCCCN(C)S(=O)(=O)NCCSc1ccc(Cl)cc1.
What is the InChIKey of 1-[2-[[butyl(methyl)sulfamoyl]amino]ethylsulfanyl]-4-chlorobenzene?
The InChIKey is XSTSIZMEOVVIJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21ClN2O2S2/c1-3-4-10-16(2)20(17,18)15-9-11-19-13-7-5-12(14)6-8-13/h5-8,15H,3-4,9-11H2,1-2H3.
What are the key properties of 1-[2-[[butyl(methyl)sulfamoyl]amino]ethylsulfanyl]-4-chlorobenzene?
1-[2-[[butyl(methyl)sulfamoyl]amino]ethylsulfanyl]-4-chlorobenzene has a molecular weight of 336.91 g/mol, XLogP of 3.00, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[butyl(methyl)sulfamoyl]amino]ethylsulfanyl]-4-chlorobenzene is sourced from PubChem (CID 47171220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).