N-(4-ethoxyphenyl)-4-fluoro-3-pyrrolidin-1-ylsulfonylbenzamide

C19H21FN2O4S — CID 4050538

IUPACN-(4-ethoxyphenyl)-4-fluoro-3-pyrrolidin-1-ylsulfonylbenzamide
SMILESCCOc1ccc(NC(=O)c2ccc(F)c(S(=O)(=O)N3CCCC3)c2)cc1
InChIInChI=1S/C19H21FN2O4S/c1-2-26-16-8-6-15(7-9-16)21-19(23)14-5-10-17(20)18(13-14)27(24,25)22-11-3-4-12-22/h5-10,13H,2-4,11-12H2,1H3,(H,21,23)
InChIKeyHXZPRMOTAXAXQN-UHFFFAOYSA-N
MW392.45 g/mol
LogP3.26
Rot. Bonds6

About N-(4-ethoxyphenyl)-4-fluoro-3-pyrrolidin-1-ylsulfonylbenzamide

N-(4-ethoxyphenyl)-4-fluoro-3-pyrrolidin-1-ylsulfonylbenzamide (PubChem CID 4050538) has the molecular formula C19H21FN2O4S and a molecular weight of 392.45 g/mol. Its IUPAC name is N-(4-ethoxyphenyl)-4-fluoro-3-pyrrolidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-(4-ethoxyphenyl)-4-fluoro-3-pyrrolidin-1-ylsulfonylbenzamide
PubChem CID4050538
Molecular FormulaC19H21FN2O4S
Molecular Weight392.45 g/mol
Exact Mass392.12
IUPAC NameN-(4-ethoxyphenyl)-4-fluoro-3-pyrrolidin-1-ylsulfonylbenzamide
SMILESCCOc1ccc(NC(=O)c2ccc(F)c(S(=O)(=O)N3CCCC3)c2)cc1
InChIInChI=1S/C19H21FN2O4S/c1-2-26-16-8-6-15(7-9-16)21-19(23)14-5-10-17(20)18(13-14)27(24,25)22-11-3-4-12-22/h5-10,13H,2-4,11-12H2,1H3,(H,21,23)
InChIKeyHXZPRMOTAXAXQN-UHFFFAOYSA-N
XLogP3.26
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.45
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(4-ethoxyphenyl)-4-fluoro-3-pyrrolidin-1-ylsulfonylbenzamide?
The IUPAC name of N-(4-ethoxyphenyl)-4-fluoro-3-pyrrolidin-1-ylsulfonylbenzamide (CID 4050538) is N-(4-ethoxyphenyl)-4-fluoro-3-pyrrolidin-1-ylsulfonylbenzamide.
What is the SMILES notation for N-(4-ethoxyphenyl)-4-fluoro-3-pyrrolidin-1-ylsulfonylbenzamide?
The canonical SMILES for N-(4-ethoxyphenyl)-4-fluoro-3-pyrrolidin-1-ylsulfonylbenzamide is CCOc1ccc(NC(=O)c2ccc(F)c(S(=O)(=O)N3CCCC3)c2)cc1.
What is the InChIKey of N-(4-ethoxyphenyl)-4-fluoro-3-pyrrolidin-1-ylsulfonylbenzamide?
The InChIKey is HXZPRMOTAXAXQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN2O4S/c1-2-26-16-8-6-15(7-9-16)21-19(23)14-5-10-17(20)18(13-14)27(24,25)22-11-3-4-12-22/h5-10,13H,2-4,11-12H2,1H3,(H,21,23).
What are the key properties of N-(4-ethoxyphenyl)-4-fluoro-3-pyrrolidin-1-ylsulfonylbenzamide?
N-(4-ethoxyphenyl)-4-fluoro-3-pyrrolidin-1-ylsulfonylbenzamide has a molecular weight of 392.45 g/mol, XLogP of 3.26, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethoxyphenyl)-4-fluoro-3-pyrrolidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 4050538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).