N-[4-[2-(hydroxymethyl)-3-methylpyrrolidine-1-carbonyl]phenyl]methanesulfonamide

C14H20N2O4S — CID 102738206

IUPACN-[4-[2-(hydroxymethyl)-3-methylpyrrolidine-1-carbonyl]phenyl]methanesulfonamide
SMILESCC1CCN(C(=O)c2ccc(NS(C)(=O)=O)cc2)C1CO
InChIInChI=1S/C14H20N2O4S/c1-10-7-8-16(13(10)9-17)14(18)11-3-5-12(6-4-11)15-21(2,19)20/h3-6,10,13,15,17H,7-9H2,1-2H3
InChIKeyLUDIYNXMGZTFKD-UHFFFAOYSA-N
MW312.39 g/mol
LogP0.90
Rot. Bonds4

About N-[4-[2-(hydroxymethyl)-3-methylpyrrolidine-1-carbonyl]phenyl]methanesulfonamide

N-[4-[2-(hydroxymethyl)-3-methylpyrrolidine-1-carbonyl]phenyl]methanesulfonamide (PubChem CID 102738206) has the molecular formula C14H20N2O4S and a molecular weight of 312.39 g/mol. Its IUPAC name is N-[4-[2-(hydroxymethyl)-3-methylpyrrolidine-1-carbonyl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[2-(hydroxymethyl)-3-methylpyrrolidine-1-carbonyl]phenyl]methanesulfonamide
PubChem CID102738206
Molecular FormulaC14H20N2O4S
Molecular Weight312.39 g/mol
Exact Mass312.11
IUPAC NameN-[4-[2-(hydroxymethyl)-3-methylpyrrolidine-1-carbonyl]phenyl]methanesulfonamide
SMILESCC1CCN(C(=O)c2ccc(NS(C)(=O)=O)cc2)C1CO
InChIInChI=1S/C14H20N2O4S/c1-10-7-8-16(13(10)9-17)14(18)11-3-5-12(6-4-11)15-21(2,19)20/h3-6,10,13,15,17H,7-9H2,1-2H3
InChIKeyLUDIYNXMGZTFKD-UHFFFAOYSA-N
XLogP0.90
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(hydroxymethyl)-3-methylpyrrolidine-1-carbonyl]phenyl]methanesulfonamide?
The IUPAC name of N-[4-[2-(hydroxymethyl)-3-methylpyrrolidine-1-carbonyl]phenyl]methanesulfonamide (CID 102738206) is N-[4-[2-(hydroxymethyl)-3-methylpyrrolidine-1-carbonyl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-[2-(hydroxymethyl)-3-methylpyrrolidine-1-carbonyl]phenyl]methanesulfonamide?
The canonical SMILES for N-[4-[2-(hydroxymethyl)-3-methylpyrrolidine-1-carbonyl]phenyl]methanesulfonamide is CC1CCN(C(=O)c2ccc(NS(C)(=O)=O)cc2)C1CO.
What is the InChIKey of N-[4-[2-(hydroxymethyl)-3-methylpyrrolidine-1-carbonyl]phenyl]methanesulfonamide?
The InChIKey is LUDIYNXMGZTFKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4S/c1-10-7-8-16(13(10)9-17)14(18)11-3-5-12(6-4-11)15-21(2,19)20/h3-6,10,13,15,17H,7-9H2,1-2H3.
What are the key properties of N-[4-[2-(hydroxymethyl)-3-methylpyrrolidine-1-carbonyl]phenyl]methanesulfonamide?
N-[4-[2-(hydroxymethyl)-3-methylpyrrolidine-1-carbonyl]phenyl]methanesulfonamide has a molecular weight of 312.39 g/mol, XLogP of 0.90, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(hydroxymethyl)-3-methylpyrrolidine-1-carbonyl]phenyl]methanesulfonamide is sourced from PubChem (CID 102738206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).