N-(3-isocyano-4-propan-2-ylsulfonylphenyl)pyrrolidine-1-carboxamide

C15H19N3O3S — CID 58788926

IUPACN-(3-isocyano-4-propan-2-ylsulfonylphenyl)pyrrolidine-1-carboxamide
SMILES[C-]#[N+]c1cc(NC(=O)N2CCCC2)ccc1S(=O)(=O)C(C)C
InChIInChI=1S/C15H19N3O3S/c1-11(2)22(20,21)14-7-6-12(10-13(14)16-3)17-15(19)18-8-4-5-9-18/h6-7,10-11H,4-5,8-9H2,1-2H3,(H,17,19)
InChIKeyYVZRCCHAVQXVPX-UHFFFAOYSA-N
MW321.40 g/mol
LogP3.05
Rot. Bonds3

About N-(3-isocyano-4-propan-2-ylsulfonylphenyl)pyrrolidine-1-carboxamide

N-(3-isocyano-4-propan-2-ylsulfonylphenyl)pyrrolidine-1-carboxamide (PubChem CID 58788926) has the molecular formula C15H19N3O3S and a molecular weight of 321.40 g/mol. Its IUPAC name is N-(3-isocyano-4-propan-2-ylsulfonylphenyl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound NameN-(3-isocyano-4-propan-2-ylsulfonylphenyl)pyrrolidine-1-carboxamide
PubChem CID58788926
Molecular FormulaC15H19N3O3S
Molecular Weight321.40 g/mol
Exact Mass321.11
IUPAC NameN-(3-isocyano-4-propan-2-ylsulfonylphenyl)pyrrolidine-1-carboxamide
SMILES[C-]#[N+]c1cc(NC(=O)N2CCCC2)ccc1S(=O)(=O)C(C)C
InChIInChI=1S/C15H19N3O3S/c1-11(2)22(20,21)14-7-6-12(10-13(14)16-3)17-15(19)18-8-4-5-9-18/h6-7,10-11H,4-5,8-9H2,1-2H3,(H,17,19)
InChIKeyYVZRCCHAVQXVPX-UHFFFAOYSA-N
XLogP3.05
TPSA70.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3-isocyano-4-propan-2-ylsulfonylphenyl)pyrrolidine-1-carboxamide?
The IUPAC name of N-(3-isocyano-4-propan-2-ylsulfonylphenyl)pyrrolidine-1-carboxamide (CID 58788926) is N-(3-isocyano-4-propan-2-ylsulfonylphenyl)pyrrolidine-1-carboxamide.
What is the SMILES notation for N-(3-isocyano-4-propan-2-ylsulfonylphenyl)pyrrolidine-1-carboxamide?
The canonical SMILES for N-(3-isocyano-4-propan-2-ylsulfonylphenyl)pyrrolidine-1-carboxamide is [C-]#[N+]c1cc(NC(=O)N2CCCC2)ccc1S(=O)(=O)C(C)C.
What is the InChIKey of N-(3-isocyano-4-propan-2-ylsulfonylphenyl)pyrrolidine-1-carboxamide?
The InChIKey is YVZRCCHAVQXVPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O3S/c1-11(2)22(20,21)14-7-6-12(10-13(14)16-3)17-15(19)18-8-4-5-9-18/h6-7,10-11H,4-5,8-9H2,1-2H3,(H,17,19).
What are the key properties of N-(3-isocyano-4-propan-2-ylsulfonylphenyl)pyrrolidine-1-carboxamide?
N-(3-isocyano-4-propan-2-ylsulfonylphenyl)pyrrolidine-1-carboxamide has a molecular weight of 321.40 g/mol, XLogP of 3.05, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-isocyano-4-propan-2-ylsulfonylphenyl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 58788926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).