N-[3-[1,4-dihydroxybutan-2-yl(methyl)amino]propyl]methanesulfonamide

C9H22N2O4S — CID 23542741

IUPACN-[3-[1,4-dihydroxybutan-2-yl(methyl)amino]propyl]methanesulfonamide
SMILESCN(CCCNS(C)(=O)=O)C(CO)CCO
InChIInChI=1S/C9H22N2O4S/c1-11(9(8-13)4-7-12)6-3-5-10-16(2,14)15/h9-10,12-13H,3-8H2,1-2H3
InChIKeyVWEABJAKJPATEV-UHFFFAOYSA-N
MW254.35 g/mol
LogP-1.40
Rot. Bonds9

About N-[3-[1,4-dihydroxybutan-2-yl(methyl)amino]propyl]methanesulfonamide

N-[3-[1,4-dihydroxybutan-2-yl(methyl)amino]propyl]methanesulfonamide (PubChem CID 23542741) has the molecular formula C9H22N2O4S and a molecular weight of 254.35 g/mol. Its IUPAC name is N-[3-[1,4-dihydroxybutan-2-yl(methyl)amino]propyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[1,4-dihydroxybutan-2-yl(methyl)amino]propyl]methanesulfonamide
PubChem CID23542741
Molecular FormulaC9H22N2O4S
Molecular Weight254.35 g/mol
Exact Mass254.13
IUPAC NameN-[3-[1,4-dihydroxybutan-2-yl(methyl)amino]propyl]methanesulfonamide
SMILESCN(CCCNS(C)(=O)=O)C(CO)CCO
InChIInChI=1S/C9H22N2O4S/c1-11(9(8-13)4-7-12)6-3-5-10-16(2,14)15/h9-10,12-13H,3-8H2,1-2H3
InChIKeyVWEABJAKJPATEV-UHFFFAOYSA-N
XLogP-1.40
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 5-1.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-[1,4-dihydroxybutan-2-yl(methyl)amino]propyl]methanesulfonamide?
The IUPAC name of N-[3-[1,4-dihydroxybutan-2-yl(methyl)amino]propyl]methanesulfonamide (CID 23542741) is N-[3-[1,4-dihydroxybutan-2-yl(methyl)amino]propyl]methanesulfonamide.
What is the SMILES notation for N-[3-[1,4-dihydroxybutan-2-yl(methyl)amino]propyl]methanesulfonamide?
The canonical SMILES for N-[3-[1,4-dihydroxybutan-2-yl(methyl)amino]propyl]methanesulfonamide is CN(CCCNS(C)(=O)=O)C(CO)CCO.
What is the InChIKey of N-[3-[1,4-dihydroxybutan-2-yl(methyl)amino]propyl]methanesulfonamide?
The InChIKey is VWEABJAKJPATEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H22N2O4S/c1-11(9(8-13)4-7-12)6-3-5-10-16(2,14)15/h9-10,12-13H,3-8H2,1-2H3.
What are the key properties of N-[3-[1,4-dihydroxybutan-2-yl(methyl)amino]propyl]methanesulfonamide?
N-[3-[1,4-dihydroxybutan-2-yl(methyl)amino]propyl]methanesulfonamide has a molecular weight of 254.35 g/mol, XLogP of -1.40, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1,4-dihydroxybutan-2-yl(methyl)amino]propyl]methanesulfonamide is sourced from PubChem (CID 23542741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).