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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(4-fluorophenyl)sulfonyl-methylamino]-N-[3-(methylamino)propyl]butanamide
CID 119430306
N-(3,5-dichlorophenyl)-1-[2-[(4-fluorophenyl)sulfonyl-methylamino]acetyl]pyrrolidine-2-carboxamide
CID 55613853
1-[2-[3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propanoylamino]acetyl]-N-methylpyrrolidine-2-carboxamide
CID 56534246
N-[4-[2-(aminomethyl)piperidin-1-yl]-4-oxobutyl]-4-fluoro-N-methylbenzenesulfonamide;hydrochloride
CID 119466785
2-[2-[4-[(4-fluorophenyl)sulfonyl-methylamino]butanoylamino]ethylsulfanyl]acetic acid
CID 119241419
N-[4-[2-(1-aminoethyl)piperidin-1-yl]-4-oxobutyl]-4-fluoro-N-methylbenzenesulfonamide;hydrochloride
CID 119435042
N-[4-(4-aminopiperidin-1-yl)-4-oxobutyl]-4-fluoro-N-methylbenzenesulfonamide
CID 119373543
N-(1-adamantylmethyl)-4-[(4-fluorophenyl)sulfonyl-methylamino]butanamide
CID 30847044
N-(3-aminopropyl)-4-[(4-fluorophenyl)sulfonyl-methylamino]butanamide;hydrochloride
CID 119405561
4-[(4-fluorophenyl)sulfonyl-methylamino]-N-(2-pyrrolidin-3-ylethyl)butanamide
CID 119534229
4-[(4-fluorophenyl)sulfonyl-methylamino]-N-[3-(trifluoromethyl)cyclohexyl]butanamide
CID 55517214
(3R)-1-[4-[(4-fluorophenyl)sulfonyl-methylamino]butanoyl]piperidine-3-carboxamide
CID 9406370

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).