1-[(1S,2R)-2-ethylcyclohexyl]-3-[(1R,3R)-3-methylsulfonylcyclohexyl]urea

C16H30N2O3S — CID 100852482

IUPAC1-[(1S,2R)-2-ethylcyclohexyl]-3-[(1R,3R)-3-methylsulfonylcyclohexyl]urea
SMILESCC[C@@H]1CCCC[C@@H]1NC(=O)N[C@@H]1CCC[C@@H](S(C)(=O)=O)C1
InChIInChI=1S/C16H30N2O3S/c1-3-12-7-4-5-10-15(12)18-16(19)17-13-8-6-9-14(11-13)22(2,20)21/h12-15H,3-11H2,1-2H3,(H2,17,18,19)/t12-,13-,14-,15+/m1/s1
InChIKeyYSHGMCZABXUACE-TUVASFSCSA-N
MW330.49 g/mol
LogP2.61
Rot. Bonds4

About 1-[(1S,2R)-2-ethylcyclohexyl]-3-[(1R,3R)-3-methylsulfonylcyclohexyl]urea

1-[(1S,2R)-2-ethylcyclohexyl]-3-[(1R,3R)-3-methylsulfonylcyclohexyl]urea (PubChem CID 100852482) has the molecular formula C16H30N2O3S and a molecular weight of 330.49 g/mol. Its IUPAC name is 1-[(1S,2R)-2-ethylcyclohexyl]-3-[(1R,3R)-3-methylsulfonylcyclohexyl]urea.

Molecular Properties

Compound Name1-[(1S,2R)-2-ethylcyclohexyl]-3-[(1R,3R)-3-methylsulfonylcyclohexyl]urea
PubChem CID100852482
Molecular FormulaC16H30N2O3S
Molecular Weight330.49 g/mol
Exact Mass330.20
IUPAC Name1-[(1S,2R)-2-ethylcyclohexyl]-3-[(1R,3R)-3-methylsulfonylcyclohexyl]urea
SMILESCC[C@@H]1CCCC[C@@H]1NC(=O)N[C@@H]1CCC[C@@H](S(C)(=O)=O)C1
InChIInChI=1S/C16H30N2O3S/c1-3-12-7-4-5-10-15(12)18-16(19)17-13-8-6-9-14(11-13)22(2,20)21/h12-15H,3-11H2,1-2H3,(H2,17,18,19)/t12-,13-,14-,15+/m1/s1
InChIKeyYSHGMCZABXUACE-TUVASFSCSA-N
XLogP2.61
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.49
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2R)-2-ethylcyclohexyl]-3-[(1R,3R)-3-methylsulfonylcyclohexyl]urea?
The IUPAC name of 1-[(1S,2R)-2-ethylcyclohexyl]-3-[(1R,3R)-3-methylsulfonylcyclohexyl]urea (CID 100852482) is 1-[(1S,2R)-2-ethylcyclohexyl]-3-[(1R,3R)-3-methylsulfonylcyclohexyl]urea.
What is the SMILES notation for 1-[(1S,2R)-2-ethylcyclohexyl]-3-[(1R,3R)-3-methylsulfonylcyclohexyl]urea?
The canonical SMILES for 1-[(1S,2R)-2-ethylcyclohexyl]-3-[(1R,3R)-3-methylsulfonylcyclohexyl]urea is CC[C@@H]1CCCC[C@@H]1NC(=O)N[C@@H]1CCC[C@@H](S(C)(=O)=O)C1.
What is the InChIKey of 1-[(1S,2R)-2-ethylcyclohexyl]-3-[(1R,3R)-3-methylsulfonylcyclohexyl]urea?
The InChIKey is YSHGMCZABXUACE-TUVASFSCSA-N. The full InChI is InChI=1S/C16H30N2O3S/c1-3-12-7-4-5-10-15(12)18-16(19)17-13-8-6-9-14(11-13)22(2,20)21/h12-15H,3-11H2,1-2H3,(H2,17,18,19)/t12-,13-,14-,15+/m1/s1.
What are the key properties of 1-[(1S,2R)-2-ethylcyclohexyl]-3-[(1R,3R)-3-methylsulfonylcyclohexyl]urea?
1-[(1S,2R)-2-ethylcyclohexyl]-3-[(1R,3R)-3-methylsulfonylcyclohexyl]urea has a molecular weight of 330.49 g/mol, XLogP of 2.61, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2R)-2-ethylcyclohexyl]-3-[(1R,3R)-3-methylsulfonylcyclohexyl]urea is sourced from PubChem (CID 100852482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).