3-(1,3-dihydroxypropan-2-ylamino)-N-propylpropane-1-sulfonamide

C9H22N2O4S — CID 121405634

IUPAC3-(1,3-dihydroxypropan-2-ylamino)-N-propylpropane-1-sulfonamide
SMILESCCCNS(=O)(=O)CCCNC(CO)CO
InChIInChI=1S/C9H22N2O4S/c1-2-4-11-16(14,15)6-3-5-10-9(7-12)8-13/h9-13H,2-8H2,1H3
InChIKeyMLONHGCCPFBOCT-UHFFFAOYSA-N
MW254.35 g/mol
LogP-1.35
Rot. Bonds10

About 3-(1,3-dihydroxypropan-2-ylamino)-N-propylpropane-1-sulfonamide

3-(1,3-dihydroxypropan-2-ylamino)-N-propylpropane-1-sulfonamide (PubChem CID 121405634) has the molecular formula C9H22N2O4S and a molecular weight of 254.35 g/mol. Its IUPAC name is 3-(1,3-dihydroxypropan-2-ylamino)-N-propylpropane-1-sulfonamide.

Molecular Properties

Compound Name3-(1,3-dihydroxypropan-2-ylamino)-N-propylpropane-1-sulfonamide
PubChem CID121405634
Molecular FormulaC9H22N2O4S
Molecular Weight254.35 g/mol
Exact Mass254.13
IUPAC Name3-(1,3-dihydroxypropan-2-ylamino)-N-propylpropane-1-sulfonamide
SMILESCCCNS(=O)(=O)CCCNC(CO)CO
InChIInChI=1S/C9H22N2O4S/c1-2-4-11-16(14,15)6-3-5-10-9(7-12)8-13/h9-13H,2-8H2,1H3
InChIKeyMLONHGCCPFBOCT-UHFFFAOYSA-N
XLogP-1.35
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 5-1.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-(1,3-dihydroxypropan-2-ylamino)-N-propylpropane-1-sulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dihydroxypropan-2-ylamino)-N-propylpropane-1-sulfonamide?
The IUPAC name of 3-(1,3-dihydroxypropan-2-ylamino)-N-propylpropane-1-sulfonamide (CID 121405634) is 3-(1,3-dihydroxypropan-2-ylamino)-N-propylpropane-1-sulfonamide.
What is the SMILES notation for 3-(1,3-dihydroxypropan-2-ylamino)-N-propylpropane-1-sulfonamide?
The canonical SMILES for 3-(1,3-dihydroxypropan-2-ylamino)-N-propylpropane-1-sulfonamide is CCCNS(=O)(=O)CCCNC(CO)CO.
What is the InChIKey of 3-(1,3-dihydroxypropan-2-ylamino)-N-propylpropane-1-sulfonamide?
The InChIKey is MLONHGCCPFBOCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H22N2O4S/c1-2-4-11-16(14,15)6-3-5-10-9(7-12)8-13/h9-13H,2-8H2,1H3.
What are the key properties of 3-(1,3-dihydroxypropan-2-ylamino)-N-propylpropane-1-sulfonamide?
3-(1,3-dihydroxypropan-2-ylamino)-N-propylpropane-1-sulfonamide has a molecular weight of 254.35 g/mol, XLogP of -1.35, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dihydroxypropan-2-ylamino)-N-propylpropane-1-sulfonamide is sourced from PubChem (CID 121405634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).