1-(1,2-benzoxazol-3-yl)-N-[3-(dimethylamino)propyl]methanesulfonamide

C13H19N3O3S — CID 12506986

IUPAC1-(1,2-benzoxazol-3-yl)-N-[3-(dimethylamino)propyl]methanesulfonamide
SMILESCN(C)CCCNS(=O)(=O)Cc1noc2ccccc12
InChIInChI=1S/C13H19N3O3S/c1-16(2)9-5-8-14-20(17,18)10-12-11-6-3-4-7-13(11)19-15-12/h3-4,6-7,14H,5,8-10H2,1-2H3
InChIKeyKJKGRJGBSACLKD-UHFFFAOYSA-N
MW297.38 g/mol
LogP1.20
Rot. Bonds7

About 1-(1,2-benzoxazol-3-yl)-N-[3-(dimethylamino)propyl]methanesulfonamide

1-(1,2-benzoxazol-3-yl)-N-[3-(dimethylamino)propyl]methanesulfonamide (PubChem CID 12506986) has the molecular formula C13H19N3O3S and a molecular weight of 297.38 g/mol. Its IUPAC name is 1-(1,2-benzoxazol-3-yl)-N-[3-(dimethylamino)propyl]methanesulfonamide.

Molecular Properties

Compound Name1-(1,2-benzoxazol-3-yl)-N-[3-(dimethylamino)propyl]methanesulfonamide
PubChem CID12506986
Molecular FormulaC13H19N3O3S
Molecular Weight297.38 g/mol
Exact Mass297.11
IUPAC Name1-(1,2-benzoxazol-3-yl)-N-[3-(dimethylamino)propyl]methanesulfonamide
SMILESCN(C)CCCNS(=O)(=O)Cc1noc2ccccc12
InChIInChI=1S/C13H19N3O3S/c1-16(2)9-5-8-14-20(17,18)10-12-11-6-3-4-7-13(11)19-15-12/h3-4,6-7,14H,5,8-10H2,1-2H3
InChIKeyKJKGRJGBSACLKD-UHFFFAOYSA-N
XLogP1.20
TPSA75.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-(1,2-benzoxazol-3-yl)-N-[3-(dimethylamino)propyl]methanesulfonamide 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 1-(1,2-benzoxazol-3-yl)-N-[3-(dimethylamino)propyl]methanesulfonamide?
The IUPAC name of 1-(1,2-benzoxazol-3-yl)-N-[3-(dimethylamino)propyl]methanesulfonamide (CID 12506986) is 1-(1,2-benzoxazol-3-yl)-N-[3-(dimethylamino)propyl]methanesulfonamide.
What is the SMILES notation for 1-(1,2-benzoxazol-3-yl)-N-[3-(dimethylamino)propyl]methanesulfonamide?
The canonical SMILES for 1-(1,2-benzoxazol-3-yl)-N-[3-(dimethylamino)propyl]methanesulfonamide is CN(C)CCCNS(=O)(=O)Cc1noc2ccccc12.
What is the InChIKey of 1-(1,2-benzoxazol-3-yl)-N-[3-(dimethylamino)propyl]methanesulfonamide?
The InChIKey is KJKGRJGBSACLKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3S/c1-16(2)9-5-8-14-20(17,18)10-12-11-6-3-4-7-13(11)19-15-12/h3-4,6-7,14H,5,8-10H2,1-2H3.
What are the key properties of 1-(1,2-benzoxazol-3-yl)-N-[3-(dimethylamino)propyl]methanesulfonamide?
1-(1,2-benzoxazol-3-yl)-N-[3-(dimethylamino)propyl]methanesulfonamide has a molecular weight of 297.38 g/mol, XLogP of 1.20, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2-benzoxazol-3-yl)-N-[3-(dimethylamino)propyl]methanesulfonamide is sourced from PubChem (CID 12506986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).