N-methyl-N-(oxan-4-yl)-3-(propan-2-ylamino)propane-1-sulfonamide

C12H26N2O3S — CID 54972384

IUPACN-methyl-N-(oxan-4-yl)-3-(propan-2-ylamino)propane-1-sulfonamide
SMILESCC(C)NCCCS(=O)(=O)N(C)C1CCOCC1
InChIInChI=1S/C12H26N2O3S/c1-11(2)13-7-4-10-18(15,16)14(3)12-5-8-17-9-6-12/h11-13H,4-10H2,1-3H3
InChIKeyZIWQZOSXJDBXJK-UHFFFAOYSA-N
MW278.42 g/mol
LogP0.82
Rot. Bonds7

About N-methyl-N-(oxan-4-yl)-3-(propan-2-ylamino)propane-1-sulfonamide

N-methyl-N-(oxan-4-yl)-3-(propan-2-ylamino)propane-1-sulfonamide (PubChem CID 54972384) has the molecular formula C12H26N2O3S and a molecular weight of 278.42 g/mol. Its IUPAC name is N-methyl-N-(oxan-4-yl)-3-(propan-2-ylamino)propane-1-sulfonamide.

Molecular Properties

Compound NameN-methyl-N-(oxan-4-yl)-3-(propan-2-ylamino)propane-1-sulfonamide
PubChem CID54972384
Molecular FormulaC12H26N2O3S
Molecular Weight278.42 g/mol
Exact Mass278.17
IUPAC NameN-methyl-N-(oxan-4-yl)-3-(propan-2-ylamino)propane-1-sulfonamide
SMILESCC(C)NCCCS(=O)(=O)N(C)C1CCOCC1
InChIInChI=1S/C12H26N2O3S/c1-11(2)13-7-4-10-18(15,16)14(3)12-5-8-17-9-6-12/h11-13H,4-10H2,1-3H3
InChIKeyZIWQZOSXJDBXJK-UHFFFAOYSA-N
XLogP0.82
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.42
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-methyl-N-(oxan-4-yl)-3-(propan-2-ylamino)propane-1-sulfonamide?
The IUPAC name of N-methyl-N-(oxan-4-yl)-3-(propan-2-ylamino)propane-1-sulfonamide (CID 54972384) is N-methyl-N-(oxan-4-yl)-3-(propan-2-ylamino)propane-1-sulfonamide.
What is the SMILES notation for N-methyl-N-(oxan-4-yl)-3-(propan-2-ylamino)propane-1-sulfonamide?
The canonical SMILES for N-methyl-N-(oxan-4-yl)-3-(propan-2-ylamino)propane-1-sulfonamide is CC(C)NCCCS(=O)(=O)N(C)C1CCOCC1.
What is the InChIKey of N-methyl-N-(oxan-4-yl)-3-(propan-2-ylamino)propane-1-sulfonamide?
The InChIKey is ZIWQZOSXJDBXJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26N2O3S/c1-11(2)13-7-4-10-18(15,16)14(3)12-5-8-17-9-6-12/h11-13H,4-10H2,1-3H3.
What are the key properties of N-methyl-N-(oxan-4-yl)-3-(propan-2-ylamino)propane-1-sulfonamide?
N-methyl-N-(oxan-4-yl)-3-(propan-2-ylamino)propane-1-sulfonamide has a molecular weight of 278.42 g/mol, XLogP of 0.82, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-(oxan-4-yl)-3-(propan-2-ylamino)propane-1-sulfonamide is sourced from PubChem (CID 54972384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).