N-[4-(2-fluorophenoxy)but-2-ynyl]-4-pyrrolidin-1-ylsulfonylbenzamide

C21H21FN2O4S — CID 90574502

IUPACN-[4-(2-fluorophenoxy)but-2-ynyl]-4-pyrrolidin-1-ylsulfonylbenzamide
SMILESO=C(NCC#CCOc1ccccc1F)c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C21H21FN2O4S/c22-19-7-1-2-8-20(19)28-16-6-3-13-23-21(25)17-9-11-18(12-10-17)29(26,27)24-14-4-5-15-24/h1-2,7-12H,4-5,13-16H2,(H,23,25)
InChIKeyIAMNCYBEXODHPM-UHFFFAOYSA-N
MW416.47 g/mol
LogP2.42
Rot. Bonds6

About N-[4-(2-fluorophenoxy)but-2-ynyl]-4-pyrrolidin-1-ylsulfonylbenzamide

N-[4-(2-fluorophenoxy)but-2-ynyl]-4-pyrrolidin-1-ylsulfonylbenzamide (PubChem CID 90574502) has the molecular formula C21H21FN2O4S and a molecular weight of 416.47 g/mol. Its IUPAC name is N-[4-(2-fluorophenoxy)but-2-ynyl]-4-pyrrolidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-[4-(2-fluorophenoxy)but-2-ynyl]-4-pyrrolidin-1-ylsulfonylbenzamide
PubChem CID90574502
Molecular FormulaC21H21FN2O4S
Molecular Weight416.47 g/mol
Exact Mass416.12
IUPAC NameN-[4-(2-fluorophenoxy)but-2-ynyl]-4-pyrrolidin-1-ylsulfonylbenzamide
SMILESO=C(NCC#CCOc1ccccc1F)c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C21H21FN2O4S/c22-19-7-1-2-8-20(19)28-16-6-3-13-23-21(25)17-9-11-18(12-10-17)29(26,27)24-14-4-5-15-24/h1-2,7-12H,4-5,13-16H2,(H,23,25)
InChIKeyIAMNCYBEXODHPM-UHFFFAOYSA-N
XLogP2.42
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.47
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(3-bromophenoxy)but-2-ynyl]-4-piperidin-1-ylsulfonylbenzamide
CID 90576537
4-piperidin-1-ylsulfonyl-N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]benzamide
CID 90575908
N-[2-(2-fluorophenoxy)ethyl]-N-methyl-4-pyrrolidin-1-ylsulfonylbenzamide
CID 26960301
4-chloro-N-[4-(2-chlorophenoxy)but-2-ynyl]benzamide
CID 90574833
N-[2-[4-(2-fluorophenoxy)but-2-ynylamino]-2-oxoethyl]benzamide
CID 90574329
N-ethyl-4-pyrrolidin-1-ylsulfonylbenzamide
CID 26264709
N-[3-(2-fluorophenoxy)propyl]-2-methyl-5-pyrrolidin-1-ylsulfonylbenzamide
CID 24517770
N-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]-4-morpholin-4-ylsulfonylbenzamide
CID 90578543
methyl 2-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]acetate
CID 799852
4-(azepan-1-ylsulfonyl)-N-[2-[(4-chlorobenzoyl)amino]ethyl]benzamide
CID 34991413
1-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-2-(2-fluorophenoxy)ethanone
CID 9011525
N-[(2R)-2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 41187538

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-fluorophenoxy)but-2-ynyl]-4-pyrrolidin-1-ylsulfonylbenzamide?
The IUPAC name of N-[4-(2-fluorophenoxy)but-2-ynyl]-4-pyrrolidin-1-ylsulfonylbenzamide (CID 90574502) is N-[4-(2-fluorophenoxy)but-2-ynyl]-4-pyrrolidin-1-ylsulfonylbenzamide.
What is the SMILES notation for N-[4-(2-fluorophenoxy)but-2-ynyl]-4-pyrrolidin-1-ylsulfonylbenzamide?
The canonical SMILES for N-[4-(2-fluorophenoxy)but-2-ynyl]-4-pyrrolidin-1-ylsulfonylbenzamide is O=C(NCC#CCOc1ccccc1F)c1ccc(S(=O)(=O)N2CCCC2)cc1.
What is the InChIKey of N-[4-(2-fluorophenoxy)but-2-ynyl]-4-pyrrolidin-1-ylsulfonylbenzamide?
The InChIKey is IAMNCYBEXODHPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN2O4S/c22-19-7-1-2-8-20(19)28-16-6-3-13-23-21(25)17-9-11-18(12-10-17)29(26,27)24-14-4-5-15-24/h1-2,7-12H,4-5,13-16H2,(H,23,25).
What are the key properties of N-[4-(2-fluorophenoxy)but-2-ynyl]-4-pyrrolidin-1-ylsulfonylbenzamide?
N-[4-(2-fluorophenoxy)but-2-ynyl]-4-pyrrolidin-1-ylsulfonylbenzamide has a molecular weight of 416.47 g/mol, XLogP of 2.42, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-fluorophenoxy)but-2-ynyl]-4-pyrrolidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 90574502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).