3-amino-N-[3-(hydroxymethyl)pentan-3-yl]-4,5-dimethylbenzenesulfonamide

C14H24N2O3S — CID 62522555

IUPAC3-amino-N-[3-(hydroxymethyl)pentan-3-yl]-4,5-dimethylbenzenesulfonamide
SMILESCCC(CC)(CO)NS(=O)(=O)c1cc(C)c(C)c(N)c1
InChIInChI=1S/C14H24N2O3S/c1-5-14(6-2,9-17)16-20(18,19)12-7-10(3)11(4)13(15)8-12/h7-8,16-17H,5-6,9,15H2,1-4H3
InChIKeyVDRLBCYDWYMMJW-UHFFFAOYSA-N
MW300.42 g/mol
LogP1.72
Rot. Bonds6

About 3-amino-N-[3-(hydroxymethyl)pentan-3-yl]-4,5-dimethylbenzenesulfonamide

3-amino-N-[3-(hydroxymethyl)pentan-3-yl]-4,5-dimethylbenzenesulfonamide (PubChem CID 62522555) has the molecular formula C14H24N2O3S and a molecular weight of 300.42 g/mol. Its IUPAC name is 3-amino-N-[3-(hydroxymethyl)pentan-3-yl]-4,5-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name3-amino-N-[3-(hydroxymethyl)pentan-3-yl]-4,5-dimethylbenzenesulfonamide
PubChem CID62522555
Molecular FormulaC14H24N2O3S
Molecular Weight300.42 g/mol
Exact Mass300.15
IUPAC Name3-amino-N-[3-(hydroxymethyl)pentan-3-yl]-4,5-dimethylbenzenesulfonamide
SMILESCCC(CC)(CO)NS(=O)(=O)c1cc(C)c(C)c(N)c1
InChIInChI=1S/C14H24N2O3S/c1-5-14(6-2,9-17)16-20(18,19)12-7-10(3)11(4)13(15)8-12/h7-8,16-17H,5-6,9,15H2,1-4H3
InChIKeyVDRLBCYDWYMMJW-UHFFFAOYSA-N
XLogP1.72
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.42
LogP ≤ 51.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[3-(hydroxymethyl)pentan-3-yl]-4,5-dimethylbenzenesulfonamide?
The IUPAC name of 3-amino-N-[3-(hydroxymethyl)pentan-3-yl]-4,5-dimethylbenzenesulfonamide (CID 62522555) is 3-amino-N-[3-(hydroxymethyl)pentan-3-yl]-4,5-dimethylbenzenesulfonamide.
What is the SMILES notation for 3-amino-N-[3-(hydroxymethyl)pentan-3-yl]-4,5-dimethylbenzenesulfonamide?
The canonical SMILES for 3-amino-N-[3-(hydroxymethyl)pentan-3-yl]-4,5-dimethylbenzenesulfonamide is CCC(CC)(CO)NS(=O)(=O)c1cc(C)c(C)c(N)c1.
What is the InChIKey of 3-amino-N-[3-(hydroxymethyl)pentan-3-yl]-4,5-dimethylbenzenesulfonamide?
The InChIKey is VDRLBCYDWYMMJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O3S/c1-5-14(6-2,9-17)16-20(18,19)12-7-10(3)11(4)13(15)8-12/h7-8,16-17H,5-6,9,15H2,1-4H3.
What are the key properties of 3-amino-N-[3-(hydroxymethyl)pentan-3-yl]-4,5-dimethylbenzenesulfonamide?
3-amino-N-[3-(hydroxymethyl)pentan-3-yl]-4,5-dimethylbenzenesulfonamide has a molecular weight of 300.42 g/mol, XLogP of 1.72, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[3-(hydroxymethyl)pentan-3-yl]-4,5-dimethylbenzenesulfonamide is sourced from PubChem (CID 62522555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).