2,2-dimethyl-4-[5-(6-sulfamoyl-3-pyridinyl)pent-4-ynyl]pyrrolidine-1-carboxylic acid

C17H23N3O4S — CID 139389546

IUPAC2,2-dimethyl-4-[5-(6-sulfamoyl-3-pyridinyl)pent-4-ynyl]pyrrolidine-1-carboxylic acid
SMILESCC1(C)CC(CCCC#Cc2ccc(S(N)(=O)=O)nc2)CN1C(=O)O
InChIInChI=1S/C17H23N3O4S/c1-17(2)10-14(12-20(17)16(21)22)7-5-3-4-6-13-8-9-15(19-11-13)25(18,23)24/h8-9,11,14H,3,5,7,10,12H2,1-2H3,(H,21,22)(H2,18,23,24)
InChIKeyKYDRXBIQEBWPLA-UHFFFAOYSA-N
MW365.46 g/mol
LogP2.03
Rot. Bonds4

About 2,2-dimethyl-4-[5-(6-sulfamoyl-3-pyridinyl)pent-4-ynyl]pyrrolidine-1-carboxylic acid

2,2-dimethyl-4-[5-(6-sulfamoyl-3-pyridinyl)pent-4-ynyl]pyrrolidine-1-carboxylic acid (PubChem CID 139389546) has the molecular formula C17H23N3O4S and a molecular weight of 365.46 g/mol. Its IUPAC name is 2,2-dimethyl-4-[5-(6-sulfamoyl-3-pyridinyl)pent-4-ynyl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name2,2-dimethyl-4-[5-(6-sulfamoyl-3-pyridinyl)pent-4-ynyl]pyrrolidine-1-carboxylic acid
PubChem CID139389546
Molecular FormulaC17H23N3O4S
Molecular Weight365.46 g/mol
Exact Mass365.14
IUPAC Name2,2-dimethyl-4-[5-(6-sulfamoyl-3-pyridinyl)pent-4-ynyl]pyrrolidine-1-carboxylic acid
SMILESCC1(C)CC(CCCC#Cc2ccc(S(N)(=O)=O)nc2)CN1C(=O)O
InChIInChI=1S/C17H23N3O4S/c1-17(2)10-14(12-20(17)16(21)22)7-5-3-4-6-13-8-9-15(19-11-13)25(18,23)24/h8-9,11,14H,3,5,7,10,12H2,1-2H3,(H,21,22)(H2,18,23,24)
InChIKeyKYDRXBIQEBWPLA-UHFFFAOYSA-N
XLogP2.03
TPSA113.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.46
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4-[5-(6-sulfamoyl-3-pyridinyl)pent-4-ynyl]pyrrolidine-1-carboxylic acid?
The IUPAC name of 2,2-dimethyl-4-[5-(6-sulfamoyl-3-pyridinyl)pent-4-ynyl]pyrrolidine-1-carboxylic acid (CID 139389546) is 2,2-dimethyl-4-[5-(6-sulfamoyl-3-pyridinyl)pent-4-ynyl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for 2,2-dimethyl-4-[5-(6-sulfamoyl-3-pyridinyl)pent-4-ynyl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for 2,2-dimethyl-4-[5-(6-sulfamoyl-3-pyridinyl)pent-4-ynyl]pyrrolidine-1-carboxylic acid is CC1(C)CC(CCCC#Cc2ccc(S(N)(=O)=O)nc2)CN1C(=O)O.
What is the InChIKey of 2,2-dimethyl-4-[5-(6-sulfamoyl-3-pyridinyl)pent-4-ynyl]pyrrolidine-1-carboxylic acid?
The InChIKey is KYDRXBIQEBWPLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O4S/c1-17(2)10-14(12-20(17)16(21)22)7-5-3-4-6-13-8-9-15(19-11-13)25(18,23)24/h8-9,11,14H,3,5,7,10,12H2,1-2H3,(H,21,22)(H2,18,23,24).
What are the key properties of 2,2-dimethyl-4-[5-(6-sulfamoyl-3-pyridinyl)pent-4-ynyl]pyrrolidine-1-carboxylic acid?
2,2-dimethyl-4-[5-(6-sulfamoyl-3-pyridinyl)pent-4-ynyl]pyrrolidine-1-carboxylic acid has a molecular weight of 365.46 g/mol, XLogP of 2.03, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4-[5-(6-sulfamoyl-3-pyridinyl)pent-4-ynyl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 139389546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).