3-[(cyclopropylamino)methyl]-2-methyl-N-pentylbenzenesulfonamide

C16H26N2O2S — CID 106058213

IUPAC3-[(cyclopropylamino)methyl]-2-methyl-N-pentylbenzenesulfonamide
SMILESCCCCCNS(=O)(=O)c1cccc(CNC2CC2)c1C
InChIInChI=1S/C16H26N2O2S/c1-3-4-5-11-18-21(19,20)16-8-6-7-14(13(16)2)12-17-15-9-10-15/h6-8,15,17-18H,3-5,9-12H2,1-2H3
InChIKeyJLIAURIKUOZMFC-UHFFFAOYSA-N
MW310.46 g/mol
LogP2.72
Rot. Bonds9

About 3-[(cyclopropylamino)methyl]-2-methyl-N-pentylbenzenesulfonamide

3-[(cyclopropylamino)methyl]-2-methyl-N-pentylbenzenesulfonamide (PubChem CID 106058213) has the molecular formula C16H26N2O2S and a molecular weight of 310.46 g/mol. Its IUPAC name is 3-[(cyclopropylamino)methyl]-2-methyl-N-pentylbenzenesulfonamide.

Molecular Properties

Compound Name3-[(cyclopropylamino)methyl]-2-methyl-N-pentylbenzenesulfonamide
PubChem CID106058213
Molecular FormulaC16H26N2O2S
Molecular Weight310.46 g/mol
Exact Mass310.17
IUPAC Name3-[(cyclopropylamino)methyl]-2-methyl-N-pentylbenzenesulfonamide
SMILESCCCCCNS(=O)(=O)c1cccc(CNC2CC2)c1C
InChIInChI=1S/C16H26N2O2S/c1-3-4-5-11-18-21(19,20)16-8-6-7-14(13(16)2)12-17-15-9-10-15/h6-8,15,17-18H,3-5,9-12H2,1-2H3
InChIKeyJLIAURIKUOZMFC-UHFFFAOYSA-N
XLogP2.72
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.46
LogP ≤ 52.72
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

3-(aminomethyl)-2-methyl-N-pentylbenzenesulfonamide
CID 106058253
3-chloro-N-[3-(cyclopropylamino)propyl]-2-methylbenzenesulfonamide
CID 43598659
2-[(cyclopropylamino)methyl]-N-(2-methylsulfanylethyl)benzenesulfonamide
CID 106063690
N-(2-butoxyethyl)-2-methyl-3-(methylaminomethyl)benzenesulfonamide
CID 106017620
3-chloro-4-[(cyclopropylamino)methyl]-N-pentylbenzenesulfonamide
CID 106058257
3-[(cyclopropylamino)methyl]-2-methyl-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide
CID 106079650
4-[(cyclopropylamino)methyl]-N-pentyl-1H-pyrazole-5-sulfonamide
CID 106058108
2-[(cyclopropylamino)methyl]-N-[2-[ethyl(methyl)amino]ethyl]benzenesulfonamide
CID 106055884
2-methyl-3-(methylaminomethyl)-N-(4-methylpentyl)benzenesulfonamide
CID 106017053
N-butyl-5-[(cyclopropylamino)methyl]-2,3-difluorobenzenesulfonamide
CID 105120221
N-[2-(cyclopropylamino)ethyl]-2-methyl-3-nitrobenzenesulfonamide
CID 62664979
2,3-dimethyl-N-propylbenzenesulfonamide
CID 67800223

Frequently Asked Questions

What is the IUPAC name of 3-[(cyclopropylamino)methyl]-2-methyl-N-pentylbenzenesulfonamide?
The IUPAC name of 3-[(cyclopropylamino)methyl]-2-methyl-N-pentylbenzenesulfonamide (CID 106058213) is 3-[(cyclopropylamino)methyl]-2-methyl-N-pentylbenzenesulfonamide.
What is the SMILES notation for 3-[(cyclopropylamino)methyl]-2-methyl-N-pentylbenzenesulfonamide?
The canonical SMILES for 3-[(cyclopropylamino)methyl]-2-methyl-N-pentylbenzenesulfonamide is CCCCCNS(=O)(=O)c1cccc(CNC2CC2)c1C.
What is the InChIKey of 3-[(cyclopropylamino)methyl]-2-methyl-N-pentylbenzenesulfonamide?
The InChIKey is JLIAURIKUOZMFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O2S/c1-3-4-5-11-18-21(19,20)16-8-6-7-14(13(16)2)12-17-15-9-10-15/h6-8,15,17-18H,3-5,9-12H2,1-2H3.
What are the key properties of 3-[(cyclopropylamino)methyl]-2-methyl-N-pentylbenzenesulfonamide?
3-[(cyclopropylamino)methyl]-2-methyl-N-pentylbenzenesulfonamide has a molecular weight of 310.46 g/mol, XLogP of 2.72, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(cyclopropylamino)methyl]-2-methyl-N-pentylbenzenesulfonamide is sourced from PubChem (CID 106058213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).