N-(3-benzylsulfonylpropyl)-1-(2-methylpropanoyl)pyrrolidine-2-carboxamide

C19H28N2O4S — CID 87037014

IUPACN-(3-benzylsulfonylpropyl)-1-(2-methylpropanoyl)pyrrolidine-2-carboxamide
SMILESCC(C)C(=O)N1CCCC1C(=O)NCCCS(=O)(=O)Cc1ccccc1
InChIInChI=1S/C19H28N2O4S/c1-15(2)19(23)21-12-6-10-17(21)18(22)20-11-7-13-26(24,25)14-16-8-4-3-5-9-16/h3-5,8-9,15,17H,6-7,10-14H2,1-2H3,(H,20,22)
InChIKeyJYPFAWFPBSGJHP-UHFFFAOYSA-N
MW380.51 g/mol
LogP1.75
Rot. Bonds8

About N-(3-benzylsulfonylpropyl)-1-(2-methylpropanoyl)pyrrolidine-2-carboxamide

N-(3-benzylsulfonylpropyl)-1-(2-methylpropanoyl)pyrrolidine-2-carboxamide (PubChem CID 87037014) has the molecular formula C19H28N2O4S and a molecular weight of 380.51 g/mol. Its IUPAC name is N-(3-benzylsulfonylpropyl)-1-(2-methylpropanoyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-(3-benzylsulfonylpropyl)-1-(2-methylpropanoyl)pyrrolidine-2-carboxamide
PubChem CID87037014
Molecular FormulaC19H28N2O4S
Molecular Weight380.51 g/mol
Exact Mass380.18
IUPAC NameN-(3-benzylsulfonylpropyl)-1-(2-methylpropanoyl)pyrrolidine-2-carboxamide
SMILESCC(C)C(=O)N1CCCC1C(=O)NCCCS(=O)(=O)Cc1ccccc1
InChIInChI=1S/C19H28N2O4S/c1-15(2)19(23)21-12-6-10-17(21)18(22)20-11-7-13-26(24,25)14-16-8-4-3-5-9-16/h3-5,8-9,15,17H,6-7,10-14H2,1-2H3,(H,20,22)
InChIKeyJYPFAWFPBSGJHP-UHFFFAOYSA-N
XLogP1.75
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.51
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(3-benzylsulfonylpropyl)-1-(2-methylpropanoyl)pyrrolidine-2-carboxamide?
The IUPAC name of N-(3-benzylsulfonylpropyl)-1-(2-methylpropanoyl)pyrrolidine-2-carboxamide (CID 87037014) is N-(3-benzylsulfonylpropyl)-1-(2-methylpropanoyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for N-(3-benzylsulfonylpropyl)-1-(2-methylpropanoyl)pyrrolidine-2-carboxamide?
The canonical SMILES for N-(3-benzylsulfonylpropyl)-1-(2-methylpropanoyl)pyrrolidine-2-carboxamide is CC(C)C(=O)N1CCCC1C(=O)NCCCS(=O)(=O)Cc1ccccc1.
What is the InChIKey of N-(3-benzylsulfonylpropyl)-1-(2-methylpropanoyl)pyrrolidine-2-carboxamide?
The InChIKey is JYPFAWFPBSGJHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O4S/c1-15(2)19(23)21-12-6-10-17(21)18(22)20-11-7-13-26(24,25)14-16-8-4-3-5-9-16/h3-5,8-9,15,17H,6-7,10-14H2,1-2H3,(H,20,22).
What are the key properties of N-(3-benzylsulfonylpropyl)-1-(2-methylpropanoyl)pyrrolidine-2-carboxamide?
N-(3-benzylsulfonylpropyl)-1-(2-methylpropanoyl)pyrrolidine-2-carboxamide has a molecular weight of 380.51 g/mol, XLogP of 1.75, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-benzylsulfonylpropyl)-1-(2-methylpropanoyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 87037014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).