3-(aminomethyl)-2-methyl-N-pentylbenzenesulfonamide

C13H22N2O2S — CID 106058253

IUPAC3-(aminomethyl)-2-methyl-N-pentylbenzenesulfonamide
SMILESCCCCCNS(=O)(=O)c1cccc(CN)c1C
InChIInChI=1S/C13H22N2O2S/c1-3-4-5-9-15-18(16,17)13-8-6-7-12(10-14)11(13)2/h6-8,15H,3-5,9-10,14H2,1-2H3
InChIKeyDYJVJJUTEZBWOG-UHFFFAOYSA-N
MW270.40 g/mol
LogP1.92
Rot. Bonds7

About 3-(aminomethyl)-2-methyl-N-pentylbenzenesulfonamide

3-(aminomethyl)-2-methyl-N-pentylbenzenesulfonamide (PubChem CID 106058253) has the molecular formula C13H22N2O2S and a molecular weight of 270.40 g/mol. Its IUPAC name is 3-(aminomethyl)-2-methyl-N-pentylbenzenesulfonamide.

Molecular Properties

Compound Name3-(aminomethyl)-2-methyl-N-pentylbenzenesulfonamide
PubChem CID106058253
Molecular FormulaC13H22N2O2S
Molecular Weight270.40 g/mol
Exact Mass270.14
IUPAC Name3-(aminomethyl)-2-methyl-N-pentylbenzenesulfonamide
SMILESCCCCCNS(=O)(=O)c1cccc(CN)c1C
InChIInChI=1S/C13H22N2O2S/c1-3-4-5-9-15-18(16,17)13-8-6-7-12(10-14)11(13)2/h6-8,15H,3-5,9-10,14H2,1-2H3
InChIKeyDYJVJJUTEZBWOG-UHFFFAOYSA-N
XLogP1.92
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.40
LogP ≤ 51.92
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)-N-[4-(dimethylamino)butyl]-2-methylbenzenesulfonamide
CID 106051784
3-[(cyclopropylamino)methyl]-2-methyl-N-pentylbenzenesulfonamide
CID 106058213
3-(aminomethyl)-2-methyl-N-octan-4-ylbenzenesulfonamide
CID 106094704
3-(aminomethyl)-2-methyl-N-(2-thiomorpholin-4-ylethyl)benzenesulfonamide
CID 106327376
2,3-dimethyl-N-propylbenzenesulfonamide
CID 67800223
5-(aminomethyl)-2,4-dichloro-N-pentylbenzenesulfonamide
CID 106058220
N-(2-butoxyethyl)-2-methyl-3-(methylaminomethyl)benzenesulfonamide
CID 106017620
2,3-dibromo-N-decylbenzenesulfonamide
CID 19782290
2,3-dibromo-N-octylbenzenesulfonamide
CID 19782260
2-(aminomethyl)-N-[3-(diethylamino)propyl]benzenesulfonamide
CID 16788421
2-(ethylamino)-N-pentylbenzenesulfonamide
CID 62162464
2-(aminomethyl)-N-(3-methylsulfanylpropyl)benzenesulfonamide
CID 106066338

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-2-methyl-N-pentylbenzenesulfonamide?
The IUPAC name of 3-(aminomethyl)-2-methyl-N-pentylbenzenesulfonamide (CID 106058253) is 3-(aminomethyl)-2-methyl-N-pentylbenzenesulfonamide.
What is the SMILES notation for 3-(aminomethyl)-2-methyl-N-pentylbenzenesulfonamide?
The canonical SMILES for 3-(aminomethyl)-2-methyl-N-pentylbenzenesulfonamide is CCCCCNS(=O)(=O)c1cccc(CN)c1C.
What is the InChIKey of 3-(aminomethyl)-2-methyl-N-pentylbenzenesulfonamide?
The InChIKey is DYJVJJUTEZBWOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O2S/c1-3-4-5-9-15-18(16,17)13-8-6-7-12(10-14)11(13)2/h6-8,15H,3-5,9-10,14H2,1-2H3.
What are the key properties of 3-(aminomethyl)-2-methyl-N-pentylbenzenesulfonamide?
3-(aminomethyl)-2-methyl-N-pentylbenzenesulfonamide has a molecular weight of 270.40 g/mol, XLogP of 1.92, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-2-methyl-N-pentylbenzenesulfonamide is sourced from PubChem (CID 106058253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).