(3S)-N-(4,4-diethylcyclohexyl)-3-methylsulfonylpyrrolidine-1-carboxamide

C16H30N2O3S — CID 124841676

IUPAC(3S)-N-(4,4-diethylcyclohexyl)-3-methylsulfonylpyrrolidine-1-carboxamide
SMILESCCC1(CC)CCC(NC(=O)N2CC[C@H](S(C)(=O)=O)C2)CC1
InChIInChI=1S/C16H30N2O3S/c1-4-16(5-2)9-6-13(7-10-16)17-15(19)18-11-8-14(12-18)22(3,20)21/h13-14H,4-12H2,1-3H3,(H,17,19)/t14-/m0/s1
InChIKeyAXDDRBZBPSJATM-AWEZNQCLSA-N
MW330.49 g/mol
LogP2.56
Rot. Bonds4

About (3S)-N-(4,4-diethylcyclohexyl)-3-methylsulfonylpyrrolidine-1-carboxamide

(3S)-N-(4,4-diethylcyclohexyl)-3-methylsulfonylpyrrolidine-1-carboxamide (PubChem CID 124841676) has the molecular formula C16H30N2O3S and a molecular weight of 330.49 g/mol. Its IUPAC name is (3S)-N-(4,4-diethylcyclohexyl)-3-methylsulfonylpyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(3S)-N-(4,4-diethylcyclohexyl)-3-methylsulfonylpyrrolidine-1-carboxamide
PubChem CID124841676
Molecular FormulaC16H30N2O3S
Molecular Weight330.49 g/mol
Exact Mass330.20
IUPAC Name(3S)-N-(4,4-diethylcyclohexyl)-3-methylsulfonylpyrrolidine-1-carboxamide
SMILESCCC1(CC)CCC(NC(=O)N2CC[C@H](S(C)(=O)=O)C2)CC1
InChIInChI=1S/C16H30N2O3S/c1-4-16(5-2)9-6-13(7-10-16)17-15(19)18-11-8-14(12-18)22(3,20)21/h13-14H,4-12H2,1-3H3,(H,17,19)/t14-/m0/s1
InChIKeyAXDDRBZBPSJATM-AWEZNQCLSA-N
XLogP2.56
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.49
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-(4,4-diethylcyclohexyl)-3-methylsulfonylpyrrolidine-1-carboxamide?
The IUPAC name of (3S)-N-(4,4-diethylcyclohexyl)-3-methylsulfonylpyrrolidine-1-carboxamide (CID 124841676) is (3S)-N-(4,4-diethylcyclohexyl)-3-methylsulfonylpyrrolidine-1-carboxamide.
What is the SMILES notation for (3S)-N-(4,4-diethylcyclohexyl)-3-methylsulfonylpyrrolidine-1-carboxamide?
The canonical SMILES for (3S)-N-(4,4-diethylcyclohexyl)-3-methylsulfonylpyrrolidine-1-carboxamide is CCC1(CC)CCC(NC(=O)N2CC[C@H](S(C)(=O)=O)C2)CC1.
What is the InChIKey of (3S)-N-(4,4-diethylcyclohexyl)-3-methylsulfonylpyrrolidine-1-carboxamide?
The InChIKey is AXDDRBZBPSJATM-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H30N2O3S/c1-4-16(5-2)9-6-13(7-10-16)17-15(19)18-11-8-14(12-18)22(3,20)21/h13-14H,4-12H2,1-3H3,(H,17,19)/t14-/m0/s1.
What are the key properties of (3S)-N-(4,4-diethylcyclohexyl)-3-methylsulfonylpyrrolidine-1-carboxamide?
(3S)-N-(4,4-diethylcyclohexyl)-3-methylsulfonylpyrrolidine-1-carboxamide has a molecular weight of 330.49 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(4,4-diethylcyclohexyl)-3-methylsulfonylpyrrolidine-1-carboxamide is sourced from PubChem (CID 124841676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).