N-(hydroxymethyl)-N-propylmethanesulfonamide

C5H13NO3S — CID 90392308

IUPACN-(hydroxymethyl)-N-propylmethanesulfonamide
SMILESCCCN(CO)S(C)(=O)=O
InChIInChI=1S/C5H13NO3S/c1-3-4-6(5-7)10(2,8)9/h7H,3-5H2,1-2H3
InChIKeyZGSGDPVHBIVJBU-UHFFFAOYSA-N
MW167.23 g/mol
LogP-0.39
Rot. Bonds4

About N-(hydroxymethyl)-N-propylmethanesulfonamide

N-(hydroxymethyl)-N-propylmethanesulfonamide (PubChem CID 90392308) has the molecular formula C5H13NO3S and a molecular weight of 167.23 g/mol. Its IUPAC name is N-(hydroxymethyl)-N-propylmethanesulfonamide.

Molecular Properties

Compound NameN-(hydroxymethyl)-N-propylmethanesulfonamide
PubChem CID90392308
Molecular FormulaC5H13NO3S
Molecular Weight167.23 g/mol
Exact Mass167.06
IUPAC NameN-(hydroxymethyl)-N-propylmethanesulfonamide
SMILESCCCN(CO)S(C)(=O)=O
InChIInChI=1S/C5H13NO3S/c1-3-4-6(5-7)10(2,8)9/h7H,3-5H2,1-2H3
InChIKeyZGSGDPVHBIVJBU-UHFFFAOYSA-N
XLogP-0.39
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.23
LogP ≤ 5-0.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(hydroxymethyl)-N-propylmethanesulfonamide?
The IUPAC name of N-(hydroxymethyl)-N-propylmethanesulfonamide (CID 90392308) is N-(hydroxymethyl)-N-propylmethanesulfonamide.
What is the SMILES notation for N-(hydroxymethyl)-N-propylmethanesulfonamide?
The canonical SMILES for N-(hydroxymethyl)-N-propylmethanesulfonamide is CCCN(CO)S(C)(=O)=O.
What is the InChIKey of N-(hydroxymethyl)-N-propylmethanesulfonamide?
The InChIKey is ZGSGDPVHBIVJBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H13NO3S/c1-3-4-6(5-7)10(2,8)9/h7H,3-5H2,1-2H3.
What are the key properties of N-(hydroxymethyl)-N-propylmethanesulfonamide?
N-(hydroxymethyl)-N-propylmethanesulfonamide has a molecular weight of 167.23 g/mol, XLogP of -0.39, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(hydroxymethyl)-N-propylmethanesulfonamide is sourced from PubChem (CID 90392308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).