3-(aminomethyl)-2-methyl-N-octan-4-ylbenzenesulfonamide

C16H28N2O2S — CID 106094704

IUPAC3-(aminomethyl)-2-methyl-N-octan-4-ylbenzenesulfonamide
SMILESCCCCC(CCC)NS(=O)(=O)c1cccc(CN)c1C
InChIInChI=1S/C16H28N2O2S/c1-4-6-10-15(8-5-2)18-21(19,20)16-11-7-9-14(12-17)13(16)3/h7,9,11,15,18H,4-6,8,10,12,17H2,1-3H3
InChIKeyRQBFXZASPWBUSQ-UHFFFAOYSA-N
MW312.48 g/mol
LogP3.09
Rot. Bonds9

About 3-(aminomethyl)-2-methyl-N-octan-4-ylbenzenesulfonamide

3-(aminomethyl)-2-methyl-N-octan-4-ylbenzenesulfonamide (PubChem CID 106094704) has the molecular formula C16H28N2O2S and a molecular weight of 312.48 g/mol. Its IUPAC name is 3-(aminomethyl)-2-methyl-N-octan-4-ylbenzenesulfonamide.

Molecular Properties

Compound Name3-(aminomethyl)-2-methyl-N-octan-4-ylbenzenesulfonamide
PubChem CID106094704
Molecular FormulaC16H28N2O2S
Molecular Weight312.48 g/mol
Exact Mass312.19
IUPAC Name3-(aminomethyl)-2-methyl-N-octan-4-ylbenzenesulfonamide
SMILESCCCCC(CCC)NS(=O)(=O)c1cccc(CN)c1C
InChIInChI=1S/C16H28N2O2S/c1-4-6-10-15(8-5-2)18-21(19,20)16-11-7-9-14(12-17)13(16)3/h7,9,11,15,18H,4-6,8,10,12,17H2,1-3H3
InChIKeyRQBFXZASPWBUSQ-UHFFFAOYSA-N
XLogP3.09
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.48
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(aminomethyl)-N-octan-4-ylpyridine-3-sulfonamide
CID 106024236
3-(aminomethyl)-2-methyl-N-pentylbenzenesulfonamide
CID 106058253
1-[2-(aminomethyl)phenyl]-N-octan-4-ylmethanesulfonamide
CID 106024244
2-bromo-N-octan-4-ylbenzenesulfonamide
CID 106025735
3-amino-N-hexan-3-yl-2-methylbenzenesulfonamide
CID 62118151
N-(1-aminohexan-2-yl)-2-fluoro-3-methylbenzenesulfonamide
CID 120712550
3-(aminomethyl)-N-[4-(dimethylamino)butan-2-yl]-2-methylbenzenesulfonamide
CID 106054898
3-(aminomethyl)-N-[1-(dimethylamino)propan-2-yl]-2-methylbenzenesulfonamide
CID 106074393
3-(aminomethyl)-2-methyl-N-(1-thiophen-2-ylpropyl)benzenesulfonamide
CID 106053446
N-(1-aminopentan-2-yl)-2-methyl-3-nitrobenzenesulfonamide
CID 65192608
3-amino-N-hexan-2-yl-2-methylbenzenesulfonamide
CID 55050396
2-methyl-N-pentan-3-yl-3-(propylaminomethyl)benzenesulfonamide
CID 106032068

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-2-methyl-N-octan-4-ylbenzenesulfonamide?
The IUPAC name of 3-(aminomethyl)-2-methyl-N-octan-4-ylbenzenesulfonamide (CID 106094704) is 3-(aminomethyl)-2-methyl-N-octan-4-ylbenzenesulfonamide.
What is the SMILES notation for 3-(aminomethyl)-2-methyl-N-octan-4-ylbenzenesulfonamide?
The canonical SMILES for 3-(aminomethyl)-2-methyl-N-octan-4-ylbenzenesulfonamide is CCCCC(CCC)NS(=O)(=O)c1cccc(CN)c1C.
What is the InChIKey of 3-(aminomethyl)-2-methyl-N-octan-4-ylbenzenesulfonamide?
The InChIKey is RQBFXZASPWBUSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O2S/c1-4-6-10-15(8-5-2)18-21(19,20)16-11-7-9-14(12-17)13(16)3/h7,9,11,15,18H,4-6,8,10,12,17H2,1-3H3.
What are the key properties of 3-(aminomethyl)-2-methyl-N-octan-4-ylbenzenesulfonamide?
3-(aminomethyl)-2-methyl-N-octan-4-ylbenzenesulfonamide has a molecular weight of 312.48 g/mol, XLogP of 3.09, 9 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-octan-4-ylbenzenesulfonamide is sourced from PubChem (CID 106094704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).