N-butyl-1-methylsulfonylpyrrolidine-2-carboxamide

C10H20N2O3S — CID 47136425

IUPACN-butyl-1-methylsulfonylpyrrolidine-2-carboxamide
SMILESCCCCNC(=O)C1CCCN1S(C)(=O)=O
InChIInChI=1S/C10H20N2O3S/c1-3-4-7-11-10(13)9-6-5-8-12(9)16(2,14)15/h9H,3-8H2,1-2H3,(H,11,13)
InChIKeyXXVLRDATKIYJEV-UHFFFAOYSA-N
MW248.35 g/mol
LogP0.33
Rot. Bonds5

About N-butyl-1-methylsulfonylpyrrolidine-2-carboxamide

N-butyl-1-methylsulfonylpyrrolidine-2-carboxamide (PubChem CID 47136425) has the molecular formula C10H20N2O3S and a molecular weight of 248.35 g/mol. Its IUPAC name is N-butyl-1-methylsulfonylpyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-butyl-1-methylsulfonylpyrrolidine-2-carboxamide
PubChem CID47136425
Molecular FormulaC10H20N2O3S
Molecular Weight248.35 g/mol
Exact Mass248.12
IUPAC NameN-butyl-1-methylsulfonylpyrrolidine-2-carboxamide
SMILESCCCCNC(=O)C1CCCN1S(C)(=O)=O
InChIInChI=1S/C10H20N2O3S/c1-3-4-7-11-10(13)9-6-5-8-12(9)16(2,14)15/h9H,3-8H2,1-2H3,(H,11,13)
InChIKeyXXVLRDATKIYJEV-UHFFFAOYSA-N
XLogP0.33
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.35
LogP ≤ 50.33
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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Related Compounds

(2S)-aminobutyryl-L-proline n-butylamide
CID 11514390
(2S)-aminobutyryl-L-proline n-pentylamide
CID 11615987
(2S)-aminobutyryl-L-proline n-propylamide
CID 11637307
(2S)-aminobutyryl-L-proline (R)-sec-butylamide
CID 11579736
N-propylpyrrolidine-2-carboxamide
CID 4984185
N-(5-amino-6-oxo-6-pyrrolidin-1-ylhexyl)methanesulfonamide
CID 70047808
(2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxobutan-2-yl]pyrrolidine-2-carboxamide
CID 11557925
(2S)-aminobutyryl-L-proline (S)-sec-butylamide
CID 11715820
(2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxopentan-2-yl]pyrrolidine-2-carboxamide
CID 14654691
(2S)-N-[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
CID 44563960
N-[2-methyl-2-(4-methylpiperazin-1-yl)propyl]-1-methylsulfonylpyrrolidine-2-carboxamide
CID 45819153
(2S)-1-acetyl-N-[3-[methylsulfonyl(propan-2-yl)amino]propyl]pyrrolidine-2-carboxamide
CID 53500657

Frequently Asked Questions

What is the IUPAC name of N-butyl-1-methylsulfonylpyrrolidine-2-carboxamide?
The IUPAC name of N-butyl-1-methylsulfonylpyrrolidine-2-carboxamide (CID 47136425) is N-butyl-1-methylsulfonylpyrrolidine-2-carboxamide.
What is the SMILES notation for N-butyl-1-methylsulfonylpyrrolidine-2-carboxamide?
The canonical SMILES for N-butyl-1-methylsulfonylpyrrolidine-2-carboxamide is CCCCNC(=O)C1CCCN1S(C)(=O)=O.
What is the InChIKey of N-butyl-1-methylsulfonylpyrrolidine-2-carboxamide?
The InChIKey is XXVLRDATKIYJEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2O3S/c1-3-4-7-11-10(13)9-6-5-8-12(9)16(2,14)15/h9H,3-8H2,1-2H3,(H,11,13).
What are the key properties of N-butyl-1-methylsulfonylpyrrolidine-2-carboxamide?
N-butyl-1-methylsulfonylpyrrolidine-2-carboxamide has a molecular weight of 248.35 g/mol, XLogP of 0.33, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-1-methylsulfonylpyrrolidine-2-carboxamide is sourced from PubChem (CID 47136425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).