N-(4-methylpentyl)-1-methylsulfonylpyrrolidine-2-carboxamide

C12H24N2O3S — CID 21343533

IUPACN-(4-methylpentyl)-1-methylsulfonylpyrrolidine-2-carboxamide
SMILESCC(C)CCCNC(=O)C1CCCN1S(C)(=O)=O
InChIInChI=1S/C12H24N2O3S/c1-10(2)6-4-8-13-12(15)11-7-5-9-14(11)18(3,16)17/h10-11H,4-9H2,1-3H3,(H,13,15)
InChIKeyDLQIEDRBVIAEDT-UHFFFAOYSA-N
MW276.40 g/mol
LogP0.96
Rot. Bonds6

About N-(4-methylpentyl)-1-methylsulfonylpyrrolidine-2-carboxamide

N-(4-methylpentyl)-1-methylsulfonylpyrrolidine-2-carboxamide (PubChem CID 21343533) has the molecular formula C12H24N2O3S and a molecular weight of 276.40 g/mol. Its IUPAC name is N-(4-methylpentyl)-1-methylsulfonylpyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-(4-methylpentyl)-1-methylsulfonylpyrrolidine-2-carboxamide
PubChem CID21343533
Molecular FormulaC12H24N2O3S
Molecular Weight276.40 g/mol
Exact Mass276.15
IUPAC NameN-(4-methylpentyl)-1-methylsulfonylpyrrolidine-2-carboxamide
SMILESCC(C)CCCNC(=O)C1CCCN1S(C)(=O)=O
InChIInChI=1S/C12H24N2O3S/c1-10(2)6-4-8-13-12(15)11-7-5-9-14(11)18(3,16)17/h10-11H,4-9H2,1-3H3,(H,13,15)
InChIKeyDLQIEDRBVIAEDT-UHFFFAOYSA-N
XLogP0.96
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.40
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(4-methylpentyl)-1-methylsulfonylpyrrolidine-2-carboxamide?
The IUPAC name of N-(4-methylpentyl)-1-methylsulfonylpyrrolidine-2-carboxamide (CID 21343533) is N-(4-methylpentyl)-1-methylsulfonylpyrrolidine-2-carboxamide.
What is the SMILES notation for N-(4-methylpentyl)-1-methylsulfonylpyrrolidine-2-carboxamide?
The canonical SMILES for N-(4-methylpentyl)-1-methylsulfonylpyrrolidine-2-carboxamide is CC(C)CCCNC(=O)C1CCCN1S(C)(=O)=O.
What is the InChIKey of N-(4-methylpentyl)-1-methylsulfonylpyrrolidine-2-carboxamide?
The InChIKey is DLQIEDRBVIAEDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O3S/c1-10(2)6-4-8-13-12(15)11-7-5-9-14(11)18(3,16)17/h10-11H,4-9H2,1-3H3,(H,13,15).
What are the key properties of N-(4-methylpentyl)-1-methylsulfonylpyrrolidine-2-carboxamide?
N-(4-methylpentyl)-1-methylsulfonylpyrrolidine-2-carboxamide has a molecular weight of 276.40 g/mol, XLogP of 0.96, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylpentyl)-1-methylsulfonylpyrrolidine-2-carboxamide is sourced from PubChem (CID 21343533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).