1-(dimethylsulfamoyl)-4-[(2-methylsulfonyloxycyclohexyl)-sulfinoamino]benzene

C15H24N2O7S3 — CID 167303607

IUPAC1-(dimethylsulfamoyl)-4-[(2-methylsulfonyloxycyclohexyl)-sulfinoamino]benzene
SMILESCN(C)S(=O)(=O)c1ccc(N(C2CCCCC2OS(C)(=O)=O)S(=O)O)cc1
InChIInChI=1S/C15H24N2O7S3/c1-16(2)27(22,23)13-10-8-12(9-11-13)17(25(18)19)14-6-4-5-7-15(14)24-26(3,20)21/h8-11,14-15H,4-7H2,1-3H3,(H,18,19)
InChIKeyDNKQHHYJIFDAJJ-UHFFFAOYSA-N
MW440.57 g/mol
LogP1.17
Rot. Bonds7

About 1-(dimethylsulfamoyl)-4-[(2-methylsulfonyloxycyclohexyl)-sulfinoamino]benzene

1-(dimethylsulfamoyl)-4-[(2-methylsulfonyloxycyclohexyl)-sulfinoamino]benzene (PubChem CID 167303607) has the molecular formula C15H24N2O7S3 and a molecular weight of 440.57 g/mol. Its IUPAC name is 1-(dimethylsulfamoyl)-4-[(2-methylsulfonyloxycyclohexyl)-sulfinoamino]benzene.

Molecular Properties

Compound Name1-(dimethylsulfamoyl)-4-[(2-methylsulfonyloxycyclohexyl)-sulfinoamino]benzene
PubChem CID167303607
Molecular FormulaC15H24N2O7S3
Molecular Weight440.57 g/mol
Exact Mass440.07
IUPAC Name1-(dimethylsulfamoyl)-4-[(2-methylsulfonyloxycyclohexyl)-sulfinoamino]benzene
SMILESCN(C)S(=O)(=O)c1ccc(N(C2CCCCC2OS(C)(=O)=O)S(=O)O)cc1
InChIInChI=1S/C15H24N2O7S3/c1-16(2)27(22,23)13-10-8-12(9-11-13)17(25(18)19)14-6-4-5-7-15(14)24-26(3,20)21/h8-11,14-15H,4-7H2,1-3H3,(H,18,19)
InChIKeyDNKQHHYJIFDAJJ-UHFFFAOYSA-N
XLogP1.17
TPSA121.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.57
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(dimethylsulfamoyl)-4-[(2-methylsulfonyloxycyclohexyl)-sulfinoamino]benzene?
The IUPAC name of 1-(dimethylsulfamoyl)-4-[(2-methylsulfonyloxycyclohexyl)-sulfinoamino]benzene (CID 167303607) is 1-(dimethylsulfamoyl)-4-[(2-methylsulfonyloxycyclohexyl)-sulfinoamino]benzene.
What is the SMILES notation for 1-(dimethylsulfamoyl)-4-[(2-methylsulfonyloxycyclohexyl)-sulfinoamino]benzene?
The canonical SMILES for 1-(dimethylsulfamoyl)-4-[(2-methylsulfonyloxycyclohexyl)-sulfinoamino]benzene is CN(C)S(=O)(=O)c1ccc(N(C2CCCCC2OS(C)(=O)=O)S(=O)O)cc1.
What is the InChIKey of 1-(dimethylsulfamoyl)-4-[(2-methylsulfonyloxycyclohexyl)-sulfinoamino]benzene?
The InChIKey is DNKQHHYJIFDAJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O7S3/c1-16(2)27(22,23)13-10-8-12(9-11-13)17(25(18)19)14-6-4-5-7-15(14)24-26(3,20)21/h8-11,14-15H,4-7H2,1-3H3,(H,18,19).
What are the key properties of 1-(dimethylsulfamoyl)-4-[(2-methylsulfonyloxycyclohexyl)-sulfinoamino]benzene?
1-(dimethylsulfamoyl)-4-[(2-methylsulfonyloxycyclohexyl)-sulfinoamino]benzene has a molecular weight of 440.57 g/mol, XLogP of 1.17, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(dimethylsulfamoyl)-4-[(2-methylsulfonyloxycyclohexyl)-sulfinoamino]benzene is sourced from PubChem (CID 167303607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).