1-[2-[4-[(4-fluorophenyl)sulfonyl-methylamino]butanoylamino]acetyl]-N-methylpyrrolidine-2-carboxamide

C19H27FN4O5S — CID 56544353

IUPAC1-[2-[4-[(4-fluorophenyl)sulfonyl-methylamino]butanoylamino]acetyl]-N-methylpyrrolidine-2-carboxamide
SMILESCNC(=O)C1CCCN1C(=O)CNC(=O)CCCN(C)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C19H27FN4O5S/c1-21-19(27)16-5-3-12-24(16)18(26)13-22-17(25)6-4-11-23(2)30(28,29)15-9-7-14(20)8-10-15/h7-10,16H,3-6,11-13H2,1-2H3,(H,21,27)(H,22,25)
InChIKeyKFFKTBRSOVIDKW-UHFFFAOYSA-N
MW442.51 g/mol
LogP0.08
Rot. Bonds9

About 1-[2-[4-[(4-fluorophenyl)sulfonyl-methylamino]butanoylamino]acetyl]-N-methylpyrrolidine-2-carboxamide

1-[2-[4-[(4-fluorophenyl)sulfonyl-methylamino]butanoylamino]acetyl]-N-methylpyrrolidine-2-carboxamide (PubChem CID 56544353) has the molecular formula C19H27FN4O5S and a molecular weight of 442.51 g/mol. Its IUPAC name is 1-[2-[4-[(4-fluorophenyl)sulfonyl-methylamino]butanoylamino]acetyl]-N-methylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[2-[4-[(4-fluorophenyl)sulfonyl-methylamino]butanoylamino]acetyl]-N-methylpyrrolidine-2-carboxamide
PubChem CID56544353
Molecular FormulaC19H27FN4O5S
Molecular Weight442.51 g/mol
Exact Mass442.17
IUPAC Name1-[2-[4-[(4-fluorophenyl)sulfonyl-methylamino]butanoylamino]acetyl]-N-methylpyrrolidine-2-carboxamide
SMILESCNC(=O)C1CCCN1C(=O)CNC(=O)CCCN(C)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C19H27FN4O5S/c1-21-19(27)16-5-3-12-24(16)18(26)13-22-17(25)6-4-11-23(2)30(28,29)15-9-7-14(20)8-10-15/h7-10,16H,3-6,11-13H2,1-2H3,(H,21,27)(H,22,25)
InChIKeyKFFKTBRSOVIDKW-UHFFFAOYSA-N
XLogP0.08
TPSA115.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.51
LogP ≤ 50.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[(4-fluorophenyl)sulfonyl-methylamino]butanoylamino]acetyl]-N-methylpyrrolidine-2-carboxamide?
The IUPAC name of 1-[2-[4-[(4-fluorophenyl)sulfonyl-methylamino]butanoylamino]acetyl]-N-methylpyrrolidine-2-carboxamide (CID 56544353) is 1-[2-[4-[(4-fluorophenyl)sulfonyl-methylamino]butanoylamino]acetyl]-N-methylpyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[2-[4-[(4-fluorophenyl)sulfonyl-methylamino]butanoylamino]acetyl]-N-methylpyrrolidine-2-carboxamide?
The canonical SMILES for 1-[2-[4-[(4-fluorophenyl)sulfonyl-methylamino]butanoylamino]acetyl]-N-methylpyrrolidine-2-carboxamide is CNC(=O)C1CCCN1C(=O)CNC(=O)CCCN(C)S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of 1-[2-[4-[(4-fluorophenyl)sulfonyl-methylamino]butanoylamino]acetyl]-N-methylpyrrolidine-2-carboxamide?
The InChIKey is KFFKTBRSOVIDKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27FN4O5S/c1-21-19(27)16-5-3-12-24(16)18(26)13-22-17(25)6-4-11-23(2)30(28,29)15-9-7-14(20)8-10-15/h7-10,16H,3-6,11-13H2,1-2H3,(H,21,27)(H,22,25).
What are the key properties of 1-[2-[4-[(4-fluorophenyl)sulfonyl-methylamino]butanoylamino]acetyl]-N-methylpyrrolidine-2-carboxamide?
1-[2-[4-[(4-fluorophenyl)sulfonyl-methylamino]butanoylamino]acetyl]-N-methylpyrrolidine-2-carboxamide has a molecular weight of 442.51 g/mol, XLogP of 0.08, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[(4-fluorophenyl)sulfonyl-methylamino]butanoylamino]acetyl]-N-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 56544353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).