1-[(2S)-4-methylsulfonylbutan-2-yl]-3-[(4R)-8-oxaspiro[4.5]decan-4-yl]urea

C15H28N2O4S — CID 124849042

IUPAC1-[(2S)-4-methylsulfonylbutan-2-yl]-3-[(4R)-8-oxaspiro[4.5]decan-4-yl]urea
SMILESC[C@@H](CCS(C)(=O)=O)NC(=O)N[C@@H]1CCCC12CCOCC2
InChIInChI=1S/C15H28N2O4S/c1-12(5-11-22(2,19)20)16-14(18)17-13-4-3-6-15(13)7-9-21-10-8-15/h12-13H,3-11H2,1-2H3,(H2,16,17,18)/t12-,13+/m0/s1
InChIKeyNXNYKBMWGZDGFY-QWHCGFSZSA-N
MW332.47 g/mol
LogP1.46
Rot. Bonds5

About 1-[(2S)-4-methylsulfonylbutan-2-yl]-3-[(4R)-8-oxaspiro[4.5]decan-4-yl]urea

1-[(2S)-4-methylsulfonylbutan-2-yl]-3-[(4R)-8-oxaspiro[4.5]decan-4-yl]urea (PubChem CID 124849042) has the molecular formula C15H28N2O4S and a molecular weight of 332.47 g/mol. Its IUPAC name is 1-[(2S)-4-methylsulfonylbutan-2-yl]-3-[(4R)-8-oxaspiro[4.5]decan-4-yl]urea.

Molecular Properties

Compound Name1-[(2S)-4-methylsulfonylbutan-2-yl]-3-[(4R)-8-oxaspiro[4.5]decan-4-yl]urea
PubChem CID124849042
Molecular FormulaC15H28N2O4S
Molecular Weight332.47 g/mol
Exact Mass332.18
IUPAC Name1-[(2S)-4-methylsulfonylbutan-2-yl]-3-[(4R)-8-oxaspiro[4.5]decan-4-yl]urea
SMILESC[C@@H](CCS(C)(=O)=O)NC(=O)N[C@@H]1CCCC12CCOCC2
InChIInChI=1S/C15H28N2O4S/c1-12(5-11-22(2,19)20)16-14(18)17-13-4-3-6-15(13)7-9-21-10-8-15/h12-13H,3-11H2,1-2H3,(H2,16,17,18)/t12-,13+/m0/s1
InChIKeyNXNYKBMWGZDGFY-QWHCGFSZSA-N
XLogP1.46
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.47
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[(2S)-4-methylsulfonylbutan-2-yl]-3-[(4R)-8-oxaspiro[4.5]decan-4-yl]urea 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-[(2S)-4-methylsulfonylbutan-2-yl]-3-[(4R)-8-oxaspiro[4.5]decan-4-yl]urea?
The IUPAC name of 1-[(2S)-4-methylsulfonylbutan-2-yl]-3-[(4R)-8-oxaspiro[4.5]decan-4-yl]urea (CID 124849042) is 1-[(2S)-4-methylsulfonylbutan-2-yl]-3-[(4R)-8-oxaspiro[4.5]decan-4-yl]urea.
What is the SMILES notation for 1-[(2S)-4-methylsulfonylbutan-2-yl]-3-[(4R)-8-oxaspiro[4.5]decan-4-yl]urea?
The canonical SMILES for 1-[(2S)-4-methylsulfonylbutan-2-yl]-3-[(4R)-8-oxaspiro[4.5]decan-4-yl]urea is C[C@@H](CCS(C)(=O)=O)NC(=O)N[C@@H]1CCCC12CCOCC2.
What is the InChIKey of 1-[(2S)-4-methylsulfonylbutan-2-yl]-3-[(4R)-8-oxaspiro[4.5]decan-4-yl]urea?
The InChIKey is NXNYKBMWGZDGFY-QWHCGFSZSA-N. The full InChI is InChI=1S/C15H28N2O4S/c1-12(5-11-22(2,19)20)16-14(18)17-13-4-3-6-15(13)7-9-21-10-8-15/h12-13H,3-11H2,1-2H3,(H2,16,17,18)/t12-,13+/m0/s1.
What are the key properties of 1-[(2S)-4-methylsulfonylbutan-2-yl]-3-[(4R)-8-oxaspiro[4.5]decan-4-yl]urea?
1-[(2S)-4-methylsulfonylbutan-2-yl]-3-[(4R)-8-oxaspiro[4.5]decan-4-yl]urea has a molecular weight of 332.47 g/mol, XLogP of 1.46, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-4-methylsulfonylbutan-2-yl]-3-[(4R)-8-oxaspiro[4.5]decan-4-yl]urea is sourced from PubChem (CID 124849042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).