N-(3-hydroxypropyl)-2-(propan-2-ylamino)ethanesulfonamide

C8H20N2O3S — CID 163646963

IUPACN-(3-hydroxypropyl)-2-(propan-2-ylamino)ethanesulfonamide
SMILESCC(C)NCCS(=O)(=O)NCCCO
InChIInChI=1S/C8H20N2O3S/c1-8(2)9-5-7-14(12,13)10-4-3-6-11/h8-11H,3-7H2,1-2H3
InChIKeyIJAZHDIEJQTWMR-UHFFFAOYSA-N
MW224.33 g/mol
LogP-0.71
Rot. Bonds8

About N-(3-hydroxypropyl)-2-(propan-2-ylamino)ethanesulfonamide

N-(3-hydroxypropyl)-2-(propan-2-ylamino)ethanesulfonamide (PubChem CID 163646963) has the molecular formula C8H20N2O3S and a molecular weight of 224.33 g/mol. Its IUPAC name is N-(3-hydroxypropyl)-2-(propan-2-ylamino)ethanesulfonamide.

Molecular Properties

Compound NameN-(3-hydroxypropyl)-2-(propan-2-ylamino)ethanesulfonamide
PubChem CID163646963
Molecular FormulaC8H20N2O3S
Molecular Weight224.33 g/mol
Exact Mass224.12
IUPAC NameN-(3-hydroxypropyl)-2-(propan-2-ylamino)ethanesulfonamide
SMILESCC(C)NCCS(=O)(=O)NCCCO
InChIInChI=1S/C8H20N2O3S/c1-8(2)9-5-7-14(12,13)10-4-3-6-11/h8-11H,3-7H2,1-2H3
InChIKeyIJAZHDIEJQTWMR-UHFFFAOYSA-N
XLogP-0.71
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.33
LogP ≤ 5-0.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-hydroxypropyl)-2-(propan-2-ylamino)ethanesulfonamide?
The IUPAC name of N-(3-hydroxypropyl)-2-(propan-2-ylamino)ethanesulfonamide (CID 163646963) is N-(3-hydroxypropyl)-2-(propan-2-ylamino)ethanesulfonamide.
What is the SMILES notation for N-(3-hydroxypropyl)-2-(propan-2-ylamino)ethanesulfonamide?
The canonical SMILES for N-(3-hydroxypropyl)-2-(propan-2-ylamino)ethanesulfonamide is CC(C)NCCS(=O)(=O)NCCCO.
What is the InChIKey of N-(3-hydroxypropyl)-2-(propan-2-ylamino)ethanesulfonamide?
The InChIKey is IJAZHDIEJQTWMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H20N2O3S/c1-8(2)9-5-7-14(12,13)10-4-3-6-11/h8-11H,3-7H2,1-2H3.
What are the key properties of N-(3-hydroxypropyl)-2-(propan-2-ylamino)ethanesulfonamide?
N-(3-hydroxypropyl)-2-(propan-2-ylamino)ethanesulfonamide has a molecular weight of 224.33 g/mol, XLogP of -0.71, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-hydroxypropyl)-2-(propan-2-ylamino)ethanesulfonamide is sourced from PubChem (CID 163646963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).