N-[4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)butyl]cyclopropanamine

C15H28N2O2S — CID 82751542

IUPACN-[4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)butyl]cyclopropanamine
SMILESO=S(=O)(CCCCNC1CC1)N1CCC2CCCCC21
InChIInChI=1S/C15H28N2O2S/c18-20(19,12-4-3-10-16-14-7-8-14)17-11-9-13-5-1-2-6-15(13)17/h13-16H,1-12H2
InChIKeyHLIOYNYOIGMRNK-UHFFFAOYSA-N
MW300.47 g/mol
LogP2.11
Rot. Bonds7

About N-[4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)butyl]cyclopropanamine

N-[4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)butyl]cyclopropanamine (PubChem CID 82751542) has the molecular formula C15H28N2O2S and a molecular weight of 300.47 g/mol. Its IUPAC name is N-[4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)butyl]cyclopropanamine.

Molecular Properties

Compound NameN-[4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)butyl]cyclopropanamine
PubChem CID82751542
Molecular FormulaC15H28N2O2S
Molecular Weight300.47 g/mol
Exact Mass300.19
IUPAC NameN-[4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)butyl]cyclopropanamine
SMILESO=S(=O)(CCCCNC1CC1)N1CCC2CCCCC21
InChIInChI=1S/C15H28N2O2S/c18-20(19,12-4-3-10-16-14-7-8-14)17-11-9-13-5-1-2-6-15(13)17/h13-16H,1-12H2
InChIKeyHLIOYNYOIGMRNK-UHFFFAOYSA-N
XLogP2.11
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.47
LogP ≤ 52.11
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

4-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]sulfonyl]-N-propan-2-ylbutan-1-amine
CID 102729039
3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)-N-propylpropan-1-amine
CID 82752302
1-(3-chloropropylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 43654484
1-propylsulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 60580514
2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylsulfonyl)-N-methylethanamine
CID 54974113
1-(2-cyclopropylethylsulfonyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole
CID 127941409
N-(3-piperidin-1-ylsulfonylpropyl)cyclopentanamine
CID 91216623
2-cyclohexyl-1-propylsulfonylpyrrolidine
CID 61384313
N-[4-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]butyl]cyclopropanamine
CID 102887483
N-[4-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]butyl]cyclopropanamine
CID 114491114
methyl 3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylsulfonyl)propanoate
CID 66794420
2-cyclobutyl-1-ethylsulfonylpyrrolidine
CID 110871924

Frequently Asked Questions

What is the IUPAC name of N-[4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)butyl]cyclopropanamine?
The IUPAC name of N-[4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)butyl]cyclopropanamine (CID 82751542) is N-[4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)butyl]cyclopropanamine.
What is the SMILES notation for N-[4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)butyl]cyclopropanamine?
The canonical SMILES for N-[4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)butyl]cyclopropanamine is O=S(=O)(CCCCNC1CC1)N1CCC2CCCCC21.
What is the InChIKey of N-[4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)butyl]cyclopropanamine?
The InChIKey is HLIOYNYOIGMRNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2O2S/c18-20(19,12-4-3-10-16-14-7-8-14)17-11-9-13-5-1-2-6-15(13)17/h13-16H,1-12H2.
What are the key properties of N-[4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)butyl]cyclopropanamine?
N-[4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)butyl]cyclopropanamine has a molecular weight of 300.47 g/mol, XLogP of 2.11, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)butyl]cyclopropanamine is sourced from PubChem (CID 82751542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).