N-butyl-1-[4-[(4-fluorophenyl)sulfonylamino]benzoyl]pyrrolidine-2-carboxamide

C22H26FN3O4S — CID 46388282

IUPACN-butyl-1-[4-[(4-fluorophenyl)sulfonylamino]benzoyl]pyrrolidine-2-carboxamide
SMILESCCCCNC(=O)C1CCCN1C(=O)c1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C22H26FN3O4S/c1-2-3-14-24-21(27)20-5-4-15-26(20)22(28)16-6-10-18(11-7-16)25-31(29,30)19-12-8-17(23)9-13-19/h6-13,20,25H,2-5,14-15H2,1H3,(H,24,27)
InChIKeyIWNJLHJEWKZGCZ-UHFFFAOYSA-N
MW447.53 g/mol
LogP3.15
Rot. Bonds8

About N-butyl-1-[4-[(4-fluorophenyl)sulfonylamino]benzoyl]pyrrolidine-2-carboxamide

N-butyl-1-[4-[(4-fluorophenyl)sulfonylamino]benzoyl]pyrrolidine-2-carboxamide (PubChem CID 46388282) has the molecular formula C22H26FN3O4S and a molecular weight of 447.53 g/mol. Its IUPAC name is N-butyl-1-[4-[(4-fluorophenyl)sulfonylamino]benzoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-butyl-1-[4-[(4-fluorophenyl)sulfonylamino]benzoyl]pyrrolidine-2-carboxamide
PubChem CID46388282
Molecular FormulaC22H26FN3O4S
Molecular Weight447.53 g/mol
Exact Mass447.16
IUPAC NameN-butyl-1-[4-[(4-fluorophenyl)sulfonylamino]benzoyl]pyrrolidine-2-carboxamide
SMILESCCCCNC(=O)C1CCCN1C(=O)c1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C22H26FN3O4S/c1-2-3-14-24-21(27)20-5-4-15-26(20)22(28)16-6-10-18(11-7-16)25-31(29,30)19-12-8-17(23)9-13-19/h6-13,20,25H,2-5,14-15H2,1H3,(H,24,27)
InChIKeyIWNJLHJEWKZGCZ-UHFFFAOYSA-N
XLogP3.15
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.53
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-butyl-1-[4-[(4-chlorophenyl)sulfonylamino]benzoyl]pyrrolidine-2-carboxamide
CID 50831007
1-[4-[(4-fluorophenyl)sulfonylamino]benzoyl]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide
CID 50830840
N-butyl-1-[4-(methanesulfonamido)benzoyl]pyrrolidine-2-carboxamide
CID 50831051
(2S)-1-[4-[(4-methoxyphenyl)sulfonylamino]benzoyl]-N-propylpyrrolidine-2-carboxamide
CID 92730058
N-butyl-1-[4-[(3-methoxyphenyl)sulfonylamino]benzoyl]pyrrolidine-2-carboxamide
CID 50830822
N-cyclopropyl-1-[4-[(4-fluorophenyl)sulfonylamino]benzoyl]pyrrolidine-2-carboxamide
CID 50830865
N-butyl-1-[4-[(4-fluorophenyl)sulfonylamino]benzoyl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid
CID 146071605
(2S)-N-butyl-1-[4-(2,2-dimethylpropanoylamino)benzoyl]pyrrolidine-2-carboxamide
CID 92729966
1-[4-[(4-methoxyphenyl)sulfonylamino]benzoyl]-N-(3-methylbutyl)pyrrolidine-2-carboxamide
CID 50831023
(2R)-N-butyl-1-[4-[(4-methylbenzoyl)amino]benzoyl]pyrrolidine-2-carboxamide
CID 92729955
(2S)-1-(4-benzamidobenzoyl)-N-butylpyrrolidine-2-carboxamide
CID 92729968
(2R)-N-butyl-1-[4-[(4-chlorobenzoyl)amino]benzoyl]pyrrolidine-2-carboxamide
CID 92729977

Frequently Asked Questions

What is the IUPAC name of N-butyl-1-[4-[(4-fluorophenyl)sulfonylamino]benzoyl]pyrrolidine-2-carboxamide?
The IUPAC name of N-butyl-1-[4-[(4-fluorophenyl)sulfonylamino]benzoyl]pyrrolidine-2-carboxamide (CID 46388282) is N-butyl-1-[4-[(4-fluorophenyl)sulfonylamino]benzoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for N-butyl-1-[4-[(4-fluorophenyl)sulfonylamino]benzoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for N-butyl-1-[4-[(4-fluorophenyl)sulfonylamino]benzoyl]pyrrolidine-2-carboxamide is CCCCNC(=O)C1CCCN1C(=O)c1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1.
What is the InChIKey of N-butyl-1-[4-[(4-fluorophenyl)sulfonylamino]benzoyl]pyrrolidine-2-carboxamide?
The InChIKey is IWNJLHJEWKZGCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN3O4S/c1-2-3-14-24-21(27)20-5-4-15-26(20)22(28)16-6-10-18(11-7-16)25-31(29,30)19-12-8-17(23)9-13-19/h6-13,20,25H,2-5,14-15H2,1H3,(H,24,27).
What are the key properties of N-butyl-1-[4-[(4-fluorophenyl)sulfonylamino]benzoyl]pyrrolidine-2-carboxamide?
N-butyl-1-[4-[(4-fluorophenyl)sulfonylamino]benzoyl]pyrrolidine-2-carboxamide has a molecular weight of 447.53 g/mol, XLogP of 3.15, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-1-[4-[(4-fluorophenyl)sulfonylamino]benzoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 46388282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).