1-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-N,4-N-dimethylbenzene-1,4-disulfonamide

C17H26N2O4S2 — CID 22108863

IUPAC1-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-N,4-N-dimethylbenzene-1,4-disulfonamide
SMILESCC(NS(=O)(=O)c1ccc(S(=O)(=O)N(C)C)cc1)C1CC2CCC1C2
InChIInChI=1S/C17H26N2O4S2/c1-12(17-11-13-4-5-14(17)10-13)18-24(20,21)15-6-8-16(9-7-15)25(22,23)19(2)3/h6-9,12-14,17-18H,4-5,10-11H2,1-3H3
InChIKeyRDLFCPXAMHCHRR-UHFFFAOYSA-N
MW386.54 g/mol
LogP2.04
Rot. Bonds6

About 1-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-N,4-N-dimethylbenzene-1,4-disulfonamide

1-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-N,4-N-dimethylbenzene-1,4-disulfonamide (PubChem CID 22108863) has the molecular formula C17H26N2O4S2 and a molecular weight of 386.54 g/mol. Its IUPAC name is 1-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-N,4-N-dimethylbenzene-1,4-disulfonamide.

Molecular Properties

Compound Name1-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-N,4-N-dimethylbenzene-1,4-disulfonamide
PubChem CID22108863
Molecular FormulaC17H26N2O4S2
Molecular Weight386.54 g/mol
Exact Mass386.13
IUPAC Name1-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-N,4-N-dimethylbenzene-1,4-disulfonamide
SMILESCC(NS(=O)(=O)c1ccc(S(=O)(=O)N(C)C)cc1)C1CC2CCC1C2
InChIInChI=1S/C17H26N2O4S2/c1-12(17-11-13-4-5-14(17)10-13)18-24(20,21)15-6-8-16(9-7-15)25(22,23)19(2)3/h6-9,12-14,17-18H,4-5,10-11H2,1-3H3
InChIKeyRDLFCPXAMHCHRR-UHFFFAOYSA-N
XLogP2.04
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.54
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-N,4-N-dimethylbenzene-1,4-disulfonamide with MolForge

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Related Compounds

N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-methylbenzenesulfonamide
CID 98371302
4-amino-N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]benzenesulfonamide
CID 98148800
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-propan-2-ylbenzenesulfonamide
CID 19681517
4-amino-N-[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]benzenesulfonamide
CID 98055018
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-cyanobenzenesulfonamide
CID 43080895
N-[4-[1-(2-bicyclo[2.2.1]heptanyl)ethylsulfamoyl]phenyl]-2-methylpropanamide
CID 42999766
6-amino-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]pyridine-3-sulfonamide
CID 62148889
3-amino-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-hydroxybenzenesulfonamide
CID 43100175
N-[4-[[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]sulfamoyl]phenyl]benzamide
CID 98606587
N-[4-[1-(2-bicyclo[2.2.1]heptanyl)ethylsulfamoyl]phenyl]-2-methylsulfanylpropanamide
CID 43077721
cis-(1S,2R)-N-[4-[[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]sulfamoyl]phenyl]-2-methylcyclopropane-1-carboxamide
CID 124838412
4-[[4-[[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]sulfamoyl]phenyl]carbamoyl]benzoic acid
CID 129376889

Frequently Asked Questions

What is the IUPAC name of 1-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-N,4-N-dimethylbenzene-1,4-disulfonamide?
The IUPAC name of 1-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-N,4-N-dimethylbenzene-1,4-disulfonamide (CID 22108863) is 1-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-N,4-N-dimethylbenzene-1,4-disulfonamide.
What is the SMILES notation for 1-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-N,4-N-dimethylbenzene-1,4-disulfonamide?
The canonical SMILES for 1-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-N,4-N-dimethylbenzene-1,4-disulfonamide is CC(NS(=O)(=O)c1ccc(S(=O)(=O)N(C)C)cc1)C1CC2CCC1C2.
What is the InChIKey of 1-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-N,4-N-dimethylbenzene-1,4-disulfonamide?
The InChIKey is RDLFCPXAMHCHRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O4S2/c1-12(17-11-13-4-5-14(17)10-13)18-24(20,21)15-6-8-16(9-7-15)25(22,23)19(2)3/h6-9,12-14,17-18H,4-5,10-11H2,1-3H3.
What are the key properties of 1-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-N,4-N-dimethylbenzene-1,4-disulfonamide?
1-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-N,4-N-dimethylbenzene-1,4-disulfonamide has a molecular weight of 386.54 g/mol, XLogP of 2.04, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-N,4-N-dimethylbenzene-1,4-disulfonamide is sourced from PubChem (CID 22108863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).