4-fluoro-N-[3-(2-fluoro-N-methylanilino)propyl]-3-pyrrolidin-1-ylsulfonylbenzamide

C21H25F2N3O3S — CID 55908423

IUPAC4-fluoro-N-[3-(2-fluoro-N-methylanilino)propyl]-3-pyrrolidin-1-ylsulfonylbenzamide
SMILESCN(CCCNC(=O)c1ccc(F)c(S(=O)(=O)N2CCCC2)c1)c1ccccc1F
InChIInChI=1S/C21H25F2N3O3S/c1-25(19-8-3-2-7-17(19)22)12-6-11-24-21(27)16-9-10-18(23)20(15-16)30(28,29)26-13-4-5-14-26/h2-3,7-10,15H,4-6,11-14H2,1H3,(H,24,27)
InChIKeyKJRALHNOYAAOEF-UHFFFAOYSA-N
MW437.51 g/mol
LogP3.01
Rot. Bonds8

About 4-fluoro-N-[3-(2-fluoro-N-methylanilino)propyl]-3-pyrrolidin-1-ylsulfonylbenzamide

4-fluoro-N-[3-(2-fluoro-N-methylanilino)propyl]-3-pyrrolidin-1-ylsulfonylbenzamide (PubChem CID 55908423) has the molecular formula C21H25F2N3O3S and a molecular weight of 437.51 g/mol. Its IUPAC name is 4-fluoro-N-[3-(2-fluoro-N-methylanilino)propyl]-3-pyrrolidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound Name4-fluoro-N-[3-(2-fluoro-N-methylanilino)propyl]-3-pyrrolidin-1-ylsulfonylbenzamide
PubChem CID55908423
Molecular FormulaC21H25F2N3O3S
Molecular Weight437.51 g/mol
Exact Mass437.16
IUPAC Name4-fluoro-N-[3-(2-fluoro-N-methylanilino)propyl]-3-pyrrolidin-1-ylsulfonylbenzamide
SMILESCN(CCCNC(=O)c1ccc(F)c(S(=O)(=O)N2CCCC2)c1)c1ccccc1F
InChIInChI=1S/C21H25F2N3O3S/c1-25(19-8-3-2-7-17(19)22)12-6-11-24-21(27)16-9-10-18(23)20(15-16)30(28,29)26-13-4-5-14-26/h2-3,7-10,15H,4-6,11-14H2,1H3,(H,24,27)
InChIKeyKJRALHNOYAAOEF-UHFFFAOYSA-N
XLogP3.01
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.51
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-fluoro-N-[3-(1-phenylethoxy)propyl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 46596849
4-fluoro-N-(3-imidazol-1-ylpropyl)-3-pyrrolidin-1-ylsulfonylbenzamide
CID 78858270
4-fluoro-N-[3-(2-oxoazepan-1-yl)propyl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 46596810
N-[3-(2-fluoro-N-methylanilino)propyl]-3-(2-oxopyrrolidin-1-yl)benzamide
CID 55908681
4-chloro-N-[2-(N-methylanilino)ethyl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 27298071
methyl 4-[2-[(4-fluoro-3-pyrrolidin-1-ylsulfonylbenzoyl)amino]ethyl]benzoate
CID 37028211
4-fluoro-N-(2-hydroxypropyl)-3-piperidin-1-ylsulfonylbenzamide
CID 78856177
3-(azepan-1-ylsulfonyl)-N-[3-(N-methylanilino)propyl]benzamide
CID 26178010
4-chloro-N-[3-(N-ethylanilino)propyl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 24550601
4-fluoro-N-(2-methoxyphenyl)-N-methyl-3-pyrrolidin-1-ylsulfonylbenzamide
CID 55886733
4-fluoro-N-[(2R)-pentan-2-yl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 37031936
4-fluoro-N-pentan-2-yl-3-pyrrolidin-1-ylsulfonylbenzamide
CID 42955661

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[3-(2-fluoro-N-methylanilino)propyl]-3-pyrrolidin-1-ylsulfonylbenzamide?
The IUPAC name of 4-fluoro-N-[3-(2-fluoro-N-methylanilino)propyl]-3-pyrrolidin-1-ylsulfonylbenzamide (CID 55908423) is 4-fluoro-N-[3-(2-fluoro-N-methylanilino)propyl]-3-pyrrolidin-1-ylsulfonylbenzamide.
What is the SMILES notation for 4-fluoro-N-[3-(2-fluoro-N-methylanilino)propyl]-3-pyrrolidin-1-ylsulfonylbenzamide?
The canonical SMILES for 4-fluoro-N-[3-(2-fluoro-N-methylanilino)propyl]-3-pyrrolidin-1-ylsulfonylbenzamide is CN(CCCNC(=O)c1ccc(F)c(S(=O)(=O)N2CCCC2)c1)c1ccccc1F.
What is the InChIKey of 4-fluoro-N-[3-(2-fluoro-N-methylanilino)propyl]-3-pyrrolidin-1-ylsulfonylbenzamide?
The InChIKey is KJRALHNOYAAOEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F2N3O3S/c1-25(19-8-3-2-7-17(19)22)12-6-11-24-21(27)16-9-10-18(23)20(15-16)30(28,29)26-13-4-5-14-26/h2-3,7-10,15H,4-6,11-14H2,1H3,(H,24,27).
What are the key properties of 4-fluoro-N-[3-(2-fluoro-N-methylanilino)propyl]-3-pyrrolidin-1-ylsulfonylbenzamide?
4-fluoro-N-[3-(2-fluoro-N-methylanilino)propyl]-3-pyrrolidin-1-ylsulfonylbenzamide has a molecular weight of 437.51 g/mol, XLogP of 3.01, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[3-(2-fluoro-N-methylanilino)propyl]-3-pyrrolidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 55908423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).