2-amino-N-[1-(hydroxymethyl)cyclobutyl]-3,6-dimethylbenzenesulfonamide

C13H20N2O3S — CID 103171830

IUPAC2-amino-N-[1-(hydroxymethyl)cyclobutyl]-3,6-dimethylbenzenesulfonamide
SMILESCc1ccc(C)c(S(=O)(=O)NC2(CO)CCC2)c1N
InChIInChI=1S/C13H20N2O3S/c1-9-4-5-10(2)12(11(9)14)19(17,18)15-13(8-16)6-3-7-13/h4-5,15-16H,3,6-8,14H2,1-2H3
InChIKeyABAAZZULFORNRI-UHFFFAOYSA-N
MW284.38 g/mol
LogP1.08
Rot. Bonds4

About 2-amino-N-[1-(hydroxymethyl)cyclobutyl]-3,6-dimethylbenzenesulfonamide

2-amino-N-[1-(hydroxymethyl)cyclobutyl]-3,6-dimethylbenzenesulfonamide (PubChem CID 103171830) has the molecular formula C13H20N2O3S and a molecular weight of 284.38 g/mol. Its IUPAC name is 2-amino-N-[1-(hydroxymethyl)cyclobutyl]-3,6-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name2-amino-N-[1-(hydroxymethyl)cyclobutyl]-3,6-dimethylbenzenesulfonamide
PubChem CID103171830
Molecular FormulaC13H20N2O3S
Molecular Weight284.38 g/mol
Exact Mass284.12
IUPAC Name2-amino-N-[1-(hydroxymethyl)cyclobutyl]-3,6-dimethylbenzenesulfonamide
SMILESCc1ccc(C)c(S(=O)(=O)NC2(CO)CCC2)c1N
InChIInChI=1S/C13H20N2O3S/c1-9-4-5-10(2)12(11(9)14)19(17,18)15-13(8-16)6-3-7-13/h4-5,15-16H,3,6-8,14H2,1-2H3
InChIKeyABAAZZULFORNRI-UHFFFAOYSA-N
XLogP1.08
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 51.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-amino-N-(2-hydroxyethyl)-3,6-dimethyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 103171282
2-amino-3,6-dimethyl-N-(3,3,3-trifluoro-2-hydroxypropyl)benzenesulfonamide
CID 105641674
2-amino-N-(3,3-difluoro-2-hydroxypropyl)-3,6-dimethylbenzenesulfonamide
CID 105641882
2-amino-N-(2,2-difluoro-3-hydroxypropyl)-3,6-dimethylbenzenesulfonamide
CID 106165700
2-amino-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-3,6-dimethylbenzenesulfonamide
CID 107477982
2-amino-N-(3-hydroxypropyl)-6-methylbenzenesulfonamide
CID 43452537
2-amino-N-(2-hydroxyethyl)-6-methylbenzenesulfonamide
CID 43452539
2-amino-N-(1-hydroxybutan-2-yl)-6-methylbenzenesulfonamide
CID 43498586
2-amino-N-(1-hydroxy-2-methylpropan-2-yl)-6-methylbenzenesulfonamide
CID 43498626
6-amino-N-(1-hydroxy-2-methylpropan-2-yl)-2,3-dimethylbenzenesulfonamide
CID 43498635
4-amino-N-(1-hydroxy-2-methylpropan-2-yl)-2-methylbenzenesulfonamide
CID 43498636
2-amino-N-(1-hydroxy-2-methylpropan-2-yl)-4-methylbenzenesulfonamide
CID 43498637

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[1-(hydroxymethyl)cyclobutyl]-3,6-dimethylbenzenesulfonamide?
The IUPAC name of 2-amino-N-[1-(hydroxymethyl)cyclobutyl]-3,6-dimethylbenzenesulfonamide (CID 103171830) is 2-amino-N-[1-(hydroxymethyl)cyclobutyl]-3,6-dimethylbenzenesulfonamide.
What is the SMILES notation for 2-amino-N-[1-(hydroxymethyl)cyclobutyl]-3,6-dimethylbenzenesulfonamide?
The canonical SMILES for 2-amino-N-[1-(hydroxymethyl)cyclobutyl]-3,6-dimethylbenzenesulfonamide is Cc1ccc(C)c(S(=O)(=O)NC2(CO)CCC2)c1N.
What is the InChIKey of 2-amino-N-[1-(hydroxymethyl)cyclobutyl]-3,6-dimethylbenzenesulfonamide?
The InChIKey is ABAAZZULFORNRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3S/c1-9-4-5-10(2)12(11(9)14)19(17,18)15-13(8-16)6-3-7-13/h4-5,15-16H,3,6-8,14H2,1-2H3.
What are the key properties of 2-amino-N-[1-(hydroxymethyl)cyclobutyl]-3,6-dimethylbenzenesulfonamide?
2-amino-N-[1-(hydroxymethyl)cyclobutyl]-3,6-dimethylbenzenesulfonamide has a molecular weight of 284.38 g/mol, XLogP of 1.08, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[1-(hydroxymethyl)cyclobutyl]-3,6-dimethylbenzenesulfonamide is sourced from PubChem (CID 103171830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).