3-N-cyclohexa-1,3-dien-1-yl-3-N-methyl-1-N-phenylbenzene-1,3-disulfonamide

C19H20N2O4S2 — CID 70951142

IUPAC3-N-cyclohexa-1,3-dien-1-yl-3-N-methyl-1-N-phenylbenzene-1,3-disulfonamide
SMILESCN(C1=CC=CCC1)S(=O)(=O)c1cccc(S(=O)(=O)Nc2ccccc2)c1
InChIInChI=1S/C19H20N2O4S2/c1-21(17-11-6-3-7-12-17)27(24,25)19-14-8-13-18(15-19)26(22,23)20-16-9-4-2-5-10-16/h2-6,8-11,13-15,20H,7,12H2,1H3
InChIKeyALQPPFKPLMOTJU-UHFFFAOYSA-N
MW404.51 g/mol
LogP3.34
Rot. Bonds6

About 3-N-cyclohexa-1,3-dien-1-yl-3-N-methyl-1-N-phenylbenzene-1,3-disulfonamide

3-N-cyclohexa-1,3-dien-1-yl-3-N-methyl-1-N-phenylbenzene-1,3-disulfonamide (PubChem CID 70951142) has the molecular formula C19H20N2O4S2 and a molecular weight of 404.51 g/mol. Its IUPAC name is 3-N-cyclohexa-1,3-dien-1-yl-3-N-methyl-1-N-phenylbenzene-1,3-disulfonamide.

Molecular Properties

Compound Name3-N-cyclohexa-1,3-dien-1-yl-3-N-methyl-1-N-phenylbenzene-1,3-disulfonamide
PubChem CID70951142
Molecular FormulaC19H20N2O4S2
Molecular Weight404.51 g/mol
Exact Mass404.09
IUPAC Name3-N-cyclohexa-1,3-dien-1-yl-3-N-methyl-1-N-phenylbenzene-1,3-disulfonamide
SMILESCN(C1=CC=CCC1)S(=O)(=O)c1cccc(S(=O)(=O)Nc2ccccc2)c1
InChIInChI=1S/C19H20N2O4S2/c1-21(17-11-6-3-7-12-17)27(24,25)19-14-8-13-18(15-19)26(22,23)20-16-9-4-2-5-10-16/h2-6,8-11,13-15,20H,7,12H2,1H3
InChIKeyALQPPFKPLMOTJU-UHFFFAOYSA-N
XLogP3.34
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-N,3-N-dimethyl-1-N-phenylbenzene-1,3-disulfonamide
CID 25331317
3-methylsulfonyl-N-phenylbenzenesulfonamide
CID 6461889
N,3-diphenylbenzenesulfonamide
CID 54513984
3,4-dimethyl-N-[3-[methyl(phenyl)sulfamoyl]phenyl]benzenesulfonamide
CID 26980942
carbanide;N-cyclohepta-1,3,6-trien-1-yl-3-(phenylsulfamoyl)benzamide;ethane;molecular hydrogen;yttrium
CID 170977203
3-(chloro-methylidene-oxo-λ6-sulfanyl)-N-phenylbenzenesulfonamide
CID 123254943
4-(benzenesulfonamido)-N-phenylbenzenesulfonamide
CID 1333712
3-formyl-N-phenylbenzenesulfonamide
CID 22601475
1-N-(4-chloro-3-cyanophenyl)-3-N,3-N-dimethylbenzene-1,3-disulfonamide
CID 31782478
2,4-dimethyl-5-[methyl-(4-methylphenyl)sulfonylamino]-N-phenylbenzenesulfonamide
CID 2937162
3-(phenylsulfamoyl)benzoyl chloride
CID 22137852
1-methyl-3-[3-(phenylsulfamoyl)phenyl]thiourea
CID 43075994

Frequently Asked Questions

What is the IUPAC name of 3-N-cyclohexa-1,3-dien-1-yl-3-N-methyl-1-N-phenylbenzene-1,3-disulfonamide?
The IUPAC name of 3-N-cyclohexa-1,3-dien-1-yl-3-N-methyl-1-N-phenylbenzene-1,3-disulfonamide (CID 70951142) is 3-N-cyclohexa-1,3-dien-1-yl-3-N-methyl-1-N-phenylbenzene-1,3-disulfonamide.
What is the SMILES notation for 3-N-cyclohexa-1,3-dien-1-yl-3-N-methyl-1-N-phenylbenzene-1,3-disulfonamide?
The canonical SMILES for 3-N-cyclohexa-1,3-dien-1-yl-3-N-methyl-1-N-phenylbenzene-1,3-disulfonamide is CN(C1=CC=CCC1)S(=O)(=O)c1cccc(S(=O)(=O)Nc2ccccc2)c1.
What is the InChIKey of 3-N-cyclohexa-1,3-dien-1-yl-3-N-methyl-1-N-phenylbenzene-1,3-disulfonamide?
The InChIKey is ALQPPFKPLMOTJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O4S2/c1-21(17-11-6-3-7-12-17)27(24,25)19-14-8-13-18(15-19)26(22,23)20-16-9-4-2-5-10-16/h2-6,8-11,13-15,20H,7,12H2,1H3.
What are the key properties of 3-N-cyclohexa-1,3-dien-1-yl-3-N-methyl-1-N-phenylbenzene-1,3-disulfonamide?
3-N-cyclohexa-1,3-dien-1-yl-3-N-methyl-1-N-phenylbenzene-1,3-disulfonamide has a molecular weight of 404.51 g/mol, XLogP of 3.34, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-cyclohexa-1,3-dien-1-yl-3-N-methyl-1-N-phenylbenzene-1,3-disulfonamide is sourced from PubChem (CID 70951142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).