1,1-dimethyl-3-[2-[[2-methyl-2-(oxan-2-yl)propyl]sulfonylamino]ethyl]urea

C14H29N3O4S — CID 136558897

IUPAC1,1-dimethyl-3-[2-[[2-methyl-2-(oxan-2-yl)propyl]sulfonylamino]ethyl]urea
SMILESCN(C)C(=O)NCCNS(=O)(=O)CC(C)(C)C1CCCCO1
InChIInChI=1S/C14H29N3O4S/c1-14(2,12-7-5-6-10-21-12)11-22(19,20)16-9-8-15-13(18)17(3)4/h12,16H,5-11H2,1-4H3,(H,15,18)
InChIKeyOSLQNLVEKKHYDR-UHFFFAOYSA-N
MW335.47 g/mol
LogP0.77
Rot. Bonds7

About 1,1-dimethyl-3-[2-[[2-methyl-2-(oxan-2-yl)propyl]sulfonylamino]ethyl]urea

1,1-dimethyl-3-[2-[[2-methyl-2-(oxan-2-yl)propyl]sulfonylamino]ethyl]urea (PubChem CID 136558897) has the molecular formula C14H29N3O4S and a molecular weight of 335.47 g/mol. Its IUPAC name is 1,1-dimethyl-3-[2-[[2-methyl-2-(oxan-2-yl)propyl]sulfonylamino]ethyl]urea.

Molecular Properties

Compound Name1,1-dimethyl-3-[2-[[2-methyl-2-(oxan-2-yl)propyl]sulfonylamino]ethyl]urea
PubChem CID136558897
Molecular FormulaC14H29N3O4S
Molecular Weight335.47 g/mol
Exact Mass335.19
IUPAC Name1,1-dimethyl-3-[2-[[2-methyl-2-(oxan-2-yl)propyl]sulfonylamino]ethyl]urea
SMILESCN(C)C(=O)NCCNS(=O)(=O)CC(C)(C)C1CCCCO1
InChIInChI=1S/C14H29N3O4S/c1-14(2,12-7-5-6-10-21-12)11-22(19,20)16-9-8-15-13(18)17(3)4/h12,16H,5-11H2,1-4H3,(H,15,18)
InChIKeyOSLQNLVEKKHYDR-UHFFFAOYSA-N
XLogP0.77
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.47
LogP ≤ 50.77
H-Bond Donors ≤ 52
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 1,1-dimethyl-3-[2-[[2-methyl-2-(oxan-2-yl)propyl]sulfonylamino]ethyl]urea?
The IUPAC name of 1,1-dimethyl-3-[2-[[2-methyl-2-(oxan-2-yl)propyl]sulfonylamino]ethyl]urea (CID 136558897) is 1,1-dimethyl-3-[2-[[2-methyl-2-(oxan-2-yl)propyl]sulfonylamino]ethyl]urea.
What is the SMILES notation for 1,1-dimethyl-3-[2-[[2-methyl-2-(oxan-2-yl)propyl]sulfonylamino]ethyl]urea?
The canonical SMILES for 1,1-dimethyl-3-[2-[[2-methyl-2-(oxan-2-yl)propyl]sulfonylamino]ethyl]urea is CN(C)C(=O)NCCNS(=O)(=O)CC(C)(C)C1CCCCO1.
What is the InChIKey of 1,1-dimethyl-3-[2-[[2-methyl-2-(oxan-2-yl)propyl]sulfonylamino]ethyl]urea?
The InChIKey is OSLQNLVEKKHYDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29N3O4S/c1-14(2,12-7-5-6-10-21-12)11-22(19,20)16-9-8-15-13(18)17(3)4/h12,16H,5-11H2,1-4H3,(H,15,18).
What are the key properties of 1,1-dimethyl-3-[2-[[2-methyl-2-(oxan-2-yl)propyl]sulfonylamino]ethyl]urea?
1,1-dimethyl-3-[2-[[2-methyl-2-(oxan-2-yl)propyl]sulfonylamino]ethyl]urea has a molecular weight of 335.47 g/mol, XLogP of 0.77, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethyl-3-[2-[[2-methyl-2-(oxan-2-yl)propyl]sulfonylamino]ethyl]urea is sourced from PubChem (CID 136558897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).