N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(methylamino)propane-1-sulfonamide

C13H26N2O2S — CID 106059664

IUPACN-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(methylamino)propane-1-sulfonamide
SMILESCNCCCS(=O)(=O)NC(C)C1CC2CCC1C2
InChIInChI=1S/C13H26N2O2S/c1-10(13-9-11-4-5-12(13)8-11)15-18(16,17)7-3-6-14-2/h10-15H,3-9H2,1-2H3
InChIKeyOGMMOVKNTWTAKZ-UHFFFAOYSA-N
MW274.43 g/mol
LogP1.34
Rot. Bonds7

About N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(methylamino)propane-1-sulfonamide

N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(methylamino)propane-1-sulfonamide (PubChem CID 106059664) has the molecular formula C13H26N2O2S and a molecular weight of 274.43 g/mol. Its IUPAC name is N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(methylamino)propane-1-sulfonamide.

Molecular Properties

Compound NameN-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(methylamino)propane-1-sulfonamide
PubChem CID106059664
Molecular FormulaC13H26N2O2S
Molecular Weight274.43 g/mol
Exact Mass274.17
IUPAC NameN-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(methylamino)propane-1-sulfonamide
SMILESCNCCCS(=O)(=O)NC(C)C1CC2CCC1C2
InChIInChI=1S/C13H26N2O2S/c1-10(13-9-11-4-5-12(13)8-11)15-18(16,17)7-3-6-14-2/h10-15H,3-9H2,1-2H3
InChIKeyOGMMOVKNTWTAKZ-UHFFFAOYSA-N
XLogP1.34
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.43
LogP ≤ 51.34
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

N-[(1R)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]butane-1-sulfonamide
CID 98297363
3-amino-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]propane-1-sulfonamide
CID 60910230
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]ethanesulfonamide
CID 4078136
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-(propylamino)ethanesulfonamide
CID 106059672
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-1-(methylamino)propane-2-sulfonamide
CID 106059663
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-(methylamino)butanamide
CID 60841318
1-(2-bicyclo[2.2.1]heptanyl)-N-(2-ethylsulfonylethyl)ethanamine
CID 43807622
N-(1-cyclopentylethyl)-4-(methylamino)butane-1-sulfonamide
CID 106066011
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-1-(propan-2-ylamino)propane-2-sulfonamide
CID 106059659
N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-methylpropan-1-amine
CID 124526543
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-methoxybenzenesulfonamide
CID 4833444
N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-methoxybenzenesulfonamide
CID 98607130

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(methylamino)propane-1-sulfonamide?
The IUPAC name of N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(methylamino)propane-1-sulfonamide (CID 106059664) is N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(methylamino)propane-1-sulfonamide.
What is the SMILES notation for N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(methylamino)propane-1-sulfonamide?
The canonical SMILES for N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(methylamino)propane-1-sulfonamide is CNCCCS(=O)(=O)NC(C)C1CC2CCC1C2.
What is the InChIKey of N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(methylamino)propane-1-sulfonamide?
The InChIKey is OGMMOVKNTWTAKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O2S/c1-10(13-9-11-4-5-12(13)8-11)15-18(16,17)7-3-6-14-2/h10-15H,3-9H2,1-2H3.
What are the key properties of N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(methylamino)propane-1-sulfonamide?
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(methylamino)propane-1-sulfonamide has a molecular weight of 274.43 g/mol, XLogP of 1.34, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(methylamino)propane-1-sulfonamide is sourced from PubChem (CID 106059664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).