3-amino-N-(5-hydroxy-4-methylpentyl)-4,5-dimethylbenzenesulfonamide

C14H24N2O3S — CID 106152997

IUPAC3-amino-N-(5-hydroxy-4-methylpentyl)-4,5-dimethylbenzenesulfonamide
SMILESCc1cc(S(=O)(=O)NCCCC(C)CO)cc(N)c1C
InChIInChI=1S/C14H24N2O3S/c1-10(9-17)5-4-6-16-20(18,19)13-7-11(2)12(3)14(15)8-13/h7-8,10,16-17H,4-6,9,15H2,1-3H3
InChIKeyIYMMQKWZXXRLAH-UHFFFAOYSA-N
MW300.42 g/mol
LogP1.57
Rot. Bonds7

About 3-amino-N-(5-hydroxy-4-methylpentyl)-4,5-dimethylbenzenesulfonamide

3-amino-N-(5-hydroxy-4-methylpentyl)-4,5-dimethylbenzenesulfonamide (PubChem CID 106152997) has the molecular formula C14H24N2O3S and a molecular weight of 300.42 g/mol. Its IUPAC name is 3-amino-N-(5-hydroxy-4-methylpentyl)-4,5-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name3-amino-N-(5-hydroxy-4-methylpentyl)-4,5-dimethylbenzenesulfonamide
PubChem CID106152997
Molecular FormulaC14H24N2O3S
Molecular Weight300.42 g/mol
Exact Mass300.15
IUPAC Name3-amino-N-(5-hydroxy-4-methylpentyl)-4,5-dimethylbenzenesulfonamide
SMILESCc1cc(S(=O)(=O)NCCCC(C)CO)cc(N)c1C
InChIInChI=1S/C14H24N2O3S/c1-10(9-17)5-4-6-16-20(18,19)13-7-11(2)12(3)14(15)8-13/h7-8,10,16-17H,4-6,9,15H2,1-3H3
InChIKeyIYMMQKWZXXRLAH-UHFFFAOYSA-N
XLogP1.57
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.42
LogP ≤ 51.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-amino-N-[3-(2-hydroxyethoxy)propyl]-4,5-dimethylbenzenesulfonamide
CID 106308624
3-amino-N-(2-hydroxypropyl)-4,5-dimethylbenzenesulfonamide
CID 43498714
3-amino-N-[2-(2-hydroxyethoxy)ethyl]-4,5-dimethylbenzenesulfonamide
CID 62499253
5-[(5-hydroxy-4-methylpentyl)sulfamoyl]-2-methylbenzoic acid
CID 106155990
3-amino-4,5-dimethyl-N-(3-methyl-2-propan-2-ylbutyl)benzenesulfonamide
CID 102903371
3-amino-4-methyl-N-(5-methylhexyl)benzenesulfonamide
CID 115324605
3-amino-N-[2-(2-hydroxyethyl)pentyl]-4,5-dimethylbenzenesulfonamide
CID 106113471
2-amino-4-fluoro-N-(5-hydroxy-4-methylpentyl)benzenesulfonamide
CID 106153098
3-amino-5-fluoro-N-(3-hydroxypropyl)-4-methylbenzenesulfonamide
CID 116791454
N-(5-hydroxy-4-methylpentyl)-4-methoxy-2,6-dimethylbenzenesulfonamide
CID 103858918
3-amino-N-(5-hydroxy-2,2-dimethylpentyl)-4,5-dimethylbenzenesulfonamide
CID 106139933
3-amino-4-chloro-5-methyl-N-[3-[methyl(propan-2-yl)amino]propyl]benzenesulfonamide
CID 106034417

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(5-hydroxy-4-methylpentyl)-4,5-dimethylbenzenesulfonamide?
The IUPAC name of 3-amino-N-(5-hydroxy-4-methylpentyl)-4,5-dimethylbenzenesulfonamide (CID 106152997) is 3-amino-N-(5-hydroxy-4-methylpentyl)-4,5-dimethylbenzenesulfonamide.
What is the SMILES notation for 3-amino-N-(5-hydroxy-4-methylpentyl)-4,5-dimethylbenzenesulfonamide?
The canonical SMILES for 3-amino-N-(5-hydroxy-4-methylpentyl)-4,5-dimethylbenzenesulfonamide is Cc1cc(S(=O)(=O)NCCCC(C)CO)cc(N)c1C.
What is the InChIKey of 3-amino-N-(5-hydroxy-4-methylpentyl)-4,5-dimethylbenzenesulfonamide?
The InChIKey is IYMMQKWZXXRLAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O3S/c1-10(9-17)5-4-6-16-20(18,19)13-7-11(2)12(3)14(15)8-13/h7-8,10,16-17H,4-6,9,15H2,1-3H3.
What are the key properties of 3-amino-N-(5-hydroxy-4-methylpentyl)-4,5-dimethylbenzenesulfonamide?
3-amino-N-(5-hydroxy-4-methylpentyl)-4,5-dimethylbenzenesulfonamide has a molecular weight of 300.42 g/mol, XLogP of 1.57, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(5-hydroxy-4-methylpentyl)-4,5-dimethylbenzenesulfonamide is sourced from PubChem (CID 106152997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).