N-[3-[(3-cyanophenyl)methoxy]phenyl]-4-fluoro-3-pyrrolidin-1-ylsulfonylbenzamide

C25H22FN3O4S — CID 39500774

IUPACN-[3-[(3-cyanophenyl)methoxy]phenyl]-4-fluoro-3-pyrrolidin-1-ylsulfonylbenzamide
SMILESN#Cc1cccc(COc2cccc(NC(=O)c3ccc(F)c(S(=O)(=O)N4CCCC4)c3)c2)c1
InChIInChI=1S/C25H22FN3O4S/c26-23-10-9-20(14-24(23)34(31,32)29-11-1-2-12-29)25(30)28-21-7-4-8-22(15-21)33-17-19-6-3-5-18(13-19)16-27/h3-10,13-15H,1-2,11-12,17H2,(H,28,30)
InChIKeyFTORVYILRUCULA-UHFFFAOYSA-N
MW479.53 g/mol
LogP4.31
Rot. Bonds7

About N-[3-[(3-cyanophenyl)methoxy]phenyl]-4-fluoro-3-pyrrolidin-1-ylsulfonylbenzamide

N-[3-[(3-cyanophenyl)methoxy]phenyl]-4-fluoro-3-pyrrolidin-1-ylsulfonylbenzamide (PubChem CID 39500774) has the molecular formula C25H22FN3O4S and a molecular weight of 479.53 g/mol. Its IUPAC name is N-[3-[(3-cyanophenyl)methoxy]phenyl]-4-fluoro-3-pyrrolidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-[3-[(3-cyanophenyl)methoxy]phenyl]-4-fluoro-3-pyrrolidin-1-ylsulfonylbenzamide
PubChem CID39500774
Molecular FormulaC25H22FN3O4S
Molecular Weight479.53 g/mol
Exact Mass479.13
IUPAC NameN-[3-[(3-cyanophenyl)methoxy]phenyl]-4-fluoro-3-pyrrolidin-1-ylsulfonylbenzamide
SMILESN#Cc1cccc(COc2cccc(NC(=O)c3ccc(F)c(S(=O)(=O)N4CCCC4)c3)c2)c1
InChIInChI=1S/C25H22FN3O4S/c26-23-10-9-20(14-24(23)34(31,32)29-11-1-2-12-29)25(30)28-21-7-4-8-22(15-21)33-17-19-6-3-5-18(13-19)16-27/h3-10,13-15H,1-2,11-12,17H2,(H,28,30)
InChIKeyFTORVYILRUCULA-UHFFFAOYSA-N
XLogP4.31
TPSA99.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.53
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-ethynylphenyl)-4-fluoro-3-piperidin-1-ylsulfonylbenzamide
CID 43042263
3-cyano-N-[3-[(4-fluorophenyl)methoxy]phenyl]benzamide
CID 46594970
4-fluoro-N-(3-methylphenyl)-3-piperidin-1-ylsulfonylbenzamide
CID 3248945
N-[3-[(3-cyanophenyl)methoxy]phenyl]-3-(cyclopropylsulfamoyl)benzamide
CID 39499806
4-fluoro-N-(4-phenoxyphenyl)-3-pyrrolidin-1-ylsulfonylbenzamide
CID 92647831
4-fluoro-N-[3-(pyrazol-1-ylmethyl)phenyl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 46424018
6-chloro-N-[3-[(3-cyanophenyl)methoxy]phenyl]pyridine-3-carboxamide
CID 39001172
N-(3-cyanophenyl)-4-pyrrolidin-1-ylsulfonylbenzamide
CID 2710397
N-(4-chloro-3-piperidin-1-ylsulfonylphenyl)-3-cyanobenzamide
CID 9328320
4-fluoro-N-(4-fluorophenyl)-3-piperidin-1-ylsulfonylbenzamide
CID 26594011
2-(2-chloro-6-fluorophenyl)-N-[3-[(3-cyanophenyl)methoxy]phenyl]acetamide
CID 39001170
4-chloro-N-(3-cyanophenyl)-3-morpholin-4-ylsulfonylbenzamide
CID 4849756

Frequently Asked Questions

What is the IUPAC name of N-[3-[(3-cyanophenyl)methoxy]phenyl]-4-fluoro-3-pyrrolidin-1-ylsulfonylbenzamide?
The IUPAC name of N-[3-[(3-cyanophenyl)methoxy]phenyl]-4-fluoro-3-pyrrolidin-1-ylsulfonylbenzamide (CID 39500774) is N-[3-[(3-cyanophenyl)methoxy]phenyl]-4-fluoro-3-pyrrolidin-1-ylsulfonylbenzamide.
What is the SMILES notation for N-[3-[(3-cyanophenyl)methoxy]phenyl]-4-fluoro-3-pyrrolidin-1-ylsulfonylbenzamide?
The canonical SMILES for N-[3-[(3-cyanophenyl)methoxy]phenyl]-4-fluoro-3-pyrrolidin-1-ylsulfonylbenzamide is N#Cc1cccc(COc2cccc(NC(=O)c3ccc(F)c(S(=O)(=O)N4CCCC4)c3)c2)c1.
What is the InChIKey of N-[3-[(3-cyanophenyl)methoxy]phenyl]-4-fluoro-3-pyrrolidin-1-ylsulfonylbenzamide?
The InChIKey is FTORVYILRUCULA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN3O4S/c26-23-10-9-20(14-24(23)34(31,32)29-11-1-2-12-29)25(30)28-21-7-4-8-22(15-21)33-17-19-6-3-5-18(13-19)16-27/h3-10,13-15H,1-2,11-12,17H2,(H,28,30).
What are the key properties of N-[3-[(3-cyanophenyl)methoxy]phenyl]-4-fluoro-3-pyrrolidin-1-ylsulfonylbenzamide?
N-[3-[(3-cyanophenyl)methoxy]phenyl]-4-fluoro-3-pyrrolidin-1-ylsulfonylbenzamide has a molecular weight of 479.53 g/mol, XLogP of 4.31, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(3-cyanophenyl)methoxy]phenyl]-4-fluoro-3-pyrrolidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 39500774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).