N-(1,2-oxazol-4-yl)-3-(propan-2-ylamino)propane-1-sulfonamide

C9H17N3O3S — CID 62913608

IUPACN-(1,2-oxazol-4-yl)-3-(propan-2-ylamino)propane-1-sulfonamide
SMILESCC(C)NCCCS(=O)(=O)Nc1cnoc1
InChIInChI=1S/C9H17N3O3S/c1-8(2)10-4-3-5-16(13,14)12-9-6-11-15-7-9/h6-8,10,12H,3-5H2,1-2H3
InChIKeyBRHSFWJCOFADSQ-UHFFFAOYSA-N
MW247.32 g/mol
LogP0.80
Rot. Bonds7

About N-(1,2-oxazol-4-yl)-3-(propan-2-ylamino)propane-1-sulfonamide

N-(1,2-oxazol-4-yl)-3-(propan-2-ylamino)propane-1-sulfonamide (PubChem CID 62913608) has the molecular formula C9H17N3O3S and a molecular weight of 247.32 g/mol. Its IUPAC name is N-(1,2-oxazol-4-yl)-3-(propan-2-ylamino)propane-1-sulfonamide.

Molecular Properties

Compound NameN-(1,2-oxazol-4-yl)-3-(propan-2-ylamino)propane-1-sulfonamide
PubChem CID62913608
Molecular FormulaC9H17N3O3S
Molecular Weight247.32 g/mol
Exact Mass247.10
IUPAC NameN-(1,2-oxazol-4-yl)-3-(propan-2-ylamino)propane-1-sulfonamide
SMILESCC(C)NCCCS(=O)(=O)Nc1cnoc1
InChIInChI=1S/C9H17N3O3S/c1-8(2)10-4-3-5-16(13,14)12-9-6-11-15-7-9/h6-8,10,12H,3-5H2,1-2H3
InChIKeyBRHSFWJCOFADSQ-UHFFFAOYSA-N
XLogP0.80
TPSA84.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 50.80
H-Bond Donors ≤ 52
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-(1,2-oxazol-4-yl)-3-(propan-2-ylamino)propane-1-sulfonamide?
The IUPAC name of N-(1,2-oxazol-4-yl)-3-(propan-2-ylamino)propane-1-sulfonamide (CID 62913608) is N-(1,2-oxazol-4-yl)-3-(propan-2-ylamino)propane-1-sulfonamide.
What is the SMILES notation for N-(1,2-oxazol-4-yl)-3-(propan-2-ylamino)propane-1-sulfonamide?
The canonical SMILES for N-(1,2-oxazol-4-yl)-3-(propan-2-ylamino)propane-1-sulfonamide is CC(C)NCCCS(=O)(=O)Nc1cnoc1.
What is the InChIKey of N-(1,2-oxazol-4-yl)-3-(propan-2-ylamino)propane-1-sulfonamide?
The InChIKey is BRHSFWJCOFADSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3O3S/c1-8(2)10-4-3-5-16(13,14)12-9-6-11-15-7-9/h6-8,10,12H,3-5H2,1-2H3.
What are the key properties of N-(1,2-oxazol-4-yl)-3-(propan-2-ylamino)propane-1-sulfonamide?
N-(1,2-oxazol-4-yl)-3-(propan-2-ylamino)propane-1-sulfonamide has a molecular weight of 247.32 g/mol, XLogP of 0.80, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,2-oxazol-4-yl)-3-(propan-2-ylamino)propane-1-sulfonamide is sourced from PubChem (CID 62913608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).