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

C20H28FN3O4S — CID 46596810

IUPAC4-fluoro-N-[3-(2-oxoazepan-1-yl)propyl]-3-pyrrolidin-1-ylsulfonylbenzamide
SMILESO=C(NCCCN1CCCCCC1=O)c1ccc(F)c(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C20H28FN3O4S/c21-17-9-8-16(15-18(17)29(27,28)24-13-4-5-14-24)20(26)22-10-6-12-23-11-3-1-2-7-19(23)25/h8-9,15H,1-7,10-14H2,(H,22,26)
InChIKeyXESJMPDQQLVQIU-UHFFFAOYSA-N
MW425.53 g/mol
LogP2.13
Rot. Bonds7

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

4-fluoro-N-[3-(2-oxoazepan-1-yl)propyl]-3-pyrrolidin-1-ylsulfonylbenzamide (PubChem CID 46596810) has the molecular formula C20H28FN3O4S and a molecular weight of 425.53 g/mol. Its IUPAC name is 4-fluoro-N-[3-(2-oxoazepan-1-yl)propyl]-3-pyrrolidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound Name4-fluoro-N-[3-(2-oxoazepan-1-yl)propyl]-3-pyrrolidin-1-ylsulfonylbenzamide
PubChem CID46596810
Molecular FormulaC20H28FN3O4S
Molecular Weight425.53 g/mol
Exact Mass425.18
IUPAC Name4-fluoro-N-[3-(2-oxoazepan-1-yl)propyl]-3-pyrrolidin-1-ylsulfonylbenzamide
SMILESO=C(NCCCN1CCCCCC1=O)c1ccc(F)c(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C20H28FN3O4S/c21-17-9-8-16(15-18(17)29(27,28)24-13-4-5-14-24)20(26)22-10-6-12-23-11-3-1-2-7-19(23)25/h8-9,15H,1-7,10-14H2,(H,22,26)
InChIKeyXESJMPDQQLVQIU-UHFFFAOYSA-N
XLogP2.13
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 52.13
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

3,4-dichloro-N-[3-(2-oxoazepan-1-yl)propyl]benzamide
CID 78802534
3,5-dichloro-N-[3-(2-oxoazepan-1-yl)propyl]benzamide
CID 78802475
4-fluoro-N-(3-imidazol-1-ylpropyl)-3-pyrrolidin-1-ylsulfonylbenzamide
CID 78858270
N-[(4-chlorophenyl)methyl]-4-fluoro-3-piperidin-1-ylsulfonylbenzamide
CID 26533312
3-chloro-N-[3-(2-oxoazepan-1-yl)propyl]benzamide
CID 46537539
4-chloro-2-fluoro-N-[3-(2-oxoazepan-1-yl)propyl]benzamide
CID 46521635
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
4-fluoro-N-[3-(2-fluoro-N-methylanilino)propyl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 55908423
3-chloro-4-fluoro-N-[2-(2-oxopyrrolidin-1-yl)ethyl]benzamide
CID 90650238
3-chloro-4-iodo-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide
CID 103734648
4-cyano-N-[3-(2-oxoazepan-1-yl)propyl]benzamide
CID 39959545

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[3-(2-oxoazepan-1-yl)propyl]-3-pyrrolidin-1-ylsulfonylbenzamide?
The IUPAC name of 4-fluoro-N-[3-(2-oxoazepan-1-yl)propyl]-3-pyrrolidin-1-ylsulfonylbenzamide (CID 46596810) is 4-fluoro-N-[3-(2-oxoazepan-1-yl)propyl]-3-pyrrolidin-1-ylsulfonylbenzamide.
What is the SMILES notation for 4-fluoro-N-[3-(2-oxoazepan-1-yl)propyl]-3-pyrrolidin-1-ylsulfonylbenzamide?
The canonical SMILES for 4-fluoro-N-[3-(2-oxoazepan-1-yl)propyl]-3-pyrrolidin-1-ylsulfonylbenzamide is O=C(NCCCN1CCCCCC1=O)c1ccc(F)c(S(=O)(=O)N2CCCC2)c1.
What is the InChIKey of 4-fluoro-N-[3-(2-oxoazepan-1-yl)propyl]-3-pyrrolidin-1-ylsulfonylbenzamide?
The InChIKey is XESJMPDQQLVQIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28FN3O4S/c21-17-9-8-16(15-18(17)29(27,28)24-13-4-5-14-24)20(26)22-10-6-12-23-11-3-1-2-7-19(23)25/h8-9,15H,1-7,10-14H2,(H,22,26).
What are the key properties of 4-fluoro-N-[3-(2-oxoazepan-1-yl)propyl]-3-pyrrolidin-1-ylsulfonylbenzamide?
4-fluoro-N-[3-(2-oxoazepan-1-yl)propyl]-3-pyrrolidin-1-ylsulfonylbenzamide has a molecular weight of 425.53 g/mol, XLogP of 2.13, 7 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-oxoazepan-1-yl)propyl]-3-pyrrolidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 46596810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).